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wml199071

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[求助] 求MOF-235的XRD的CIF文件，拜托拜托！已有1人参与

求MOF-235的XRD的CIF文件，拜托拜托！

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1楼 2015-06-29 19:12:38

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cluster8676

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【答案】应助回帖

感谢参与，应助指数 +1

这是两个CIF，前面是MOF-235 后面是MOF-236。

data_MOF-235

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common          ?
_chemical_melting_point          ?
_chemical_formula_moiety       '(C33 H15 Fe3 N3 O16), (Cl4 Fe), O'
_chemical_formula_sum
'C33 H15 Cl4 Fe4 N3 O17'
_chemical_formula_weight       1090.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Fe'  'Fe' 0.3463 0.8444
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl' 0.1484 0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting          hexagonal
_symmetry_space_group_name_H-M P-62c
_symmetry_space_group_name_Hall P-6c-2c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   12.531(3)
_cell_length_b                   12.531(3)
_cell_length_c                   18.476(11)
_cell_angle_alpha                90.00
_cell_angle_beta                90.00
_cell_angle_gamma                120.00
_cell_volume                   2512.6(17)
_cell_formula_units_Z          2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    715
_cell_measurement_theta_min    1.88
_cell_measurement_theta_max    25.14

_exptl_crystal_description       octahedral
_exptl_crystal_colour          orange
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.037
_exptl_crystal_density_meas    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9433
_exptl_absorpt_correction_T_max 0.9498
_exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_special_details
;
Please see supplemental material published with the manuscript
;

_diffrn_ambient_temperature    153(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       ?
_diffrn_reflns_number          11323
_diffrn_reflns_av_R_equivalents 0.1441
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min       1.88
_diffrn_reflns_theta_max       25.15
_reflns_number_total             1543
_reflns_number_gt                1292
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The structure was initally solved in a lower symmetry space group and
appropriate symmetry added using PLATON.  This resulted in NFDRAT>0.5.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+5.2365P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method    SHELXL
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack -0.01(10)
_refine_ls_number_reflns       1543
_refine_ls_number_parameters    116
_refine_ls_number_restraints    1
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt          0.1044
_refine_ls_wR_factor_ref       0.2550
_refine_ls_wR_factor_gt          0.2454
_refine_ls_goodness_of_fit_ref 1.260
_refine_ls_restrained_S_all    1.260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean       0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.7270(2) 1.2195(2) 0.7500 0.0233(6) Uani 1 2 d S . .
O1 O 0.6667 1.3333 0.7500 0.018(4) Uani 1 6 d S . .
O2 O 0.8499(8) 1.3019(7) 0.6692(4) 0.034(2) Uani 1 1 d . . .
O3 O 0.7800(11) 1.0882(12) 0.7500 0.047(3) Uani 1 2 d S . .
O4 O 0.6106(8) 1.1159(8) 0.6719(5) 0.042(2) Uani 1 1 d . . .
C1 C 0.716(3) 0.982(3) 0.7500 0.21(3) Uani 1 2 d S . .
H1 H 0.6321 0.9569 0.7500 0.255 Uiso 1 2 calc SR . .
N1 N 0.738(2) 0.893(2) 0.7500 0.119(10) Uani 1 2 d SD . .
C3 C 0.5160(11) 1.1110(13) 0.6423(8) 0.046(3) Uani 1 1 d . . .
C4 C 0.5680(13) 1.0240(18) 0.5353(7) 0.064(5) Uani 1 1 d . . .
H4 H 0.6384 1.0371 0.5598 0.03(3) Uiso 1 1 calc R . .
C5 C 0.4835(12) 1.0521(13) 0.5685(7) 0.047(4) Uani 1 1 d . . .
C6 C 0.3754(11) 1.0259(11) 0.5325(6) 0.041(3) Uani 1 1 d . . .
H6 H 0.3204 1.0452 0.5545 0.050 Uiso 1 1 calc R . .
C7 C 0.805(6) 0.896(5) 0.692(3) 0.16(3) Uani 0.50 1 d P . .
C8 C 0.643(5) 0.767(3) 0.7500 0.30(4) Uani 1 2 d SD . .
O1W O 0.3333 0.6667 0.594(6) 0.22(4) Uani 0.50 3 d SP . .
Fe2 Fe 0.0000 1.0000 0.5000 0.099(3) Uani 1 6 d S . .
Cl1 Cl -0.1618(12) 1.0000 0.5000 0.051(4) Uani 0.333 2 d SP . .
Cl2 Cl -0.1453(17) 0.9805(19) 0.574(2) 0.31(2) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0169(11) 0.0207(12) 0.0349(10) 0.000 0.000 0.0114(10)
O1 0.001(5) 0.001(5) 0.053(11) 0.000 0.000 0.000(2)
O2 0.040(5) 0.030(5) 0.041(5) 0.012(4) 0.018(4) 0.024(4)
O3 0.041(8) 0.033(8) 0.069(9) 0.000 0.000 0.019(6)
O4 0.041(6) 0.037(5) 0.054(5) -0.017(4) -0.010(4) 0.024(4)
C1 0.042(16) 0.032(17) 0.56(10) 0.000 0.000 0.018(14)
N1 0.11(2) 0.053(14) 0.23(3) 0.000 0.000 0.069(15)
C3 0.037(8) 0.032(8) 0.072(9) -0.017(7) -0.018(6) 0.018(7)
C4 0.051(9) 0.116(14) 0.038(7) -0.038(9) -0.021(7) 0.052(10)
C5 0.037(9) 0.042(8) 0.052(7) -0.011(6) 0.000(6) 0.014(7)
C6 0.022(6) 0.054(8) 0.047(6) 0.000(6) -0.003(6) 0.019(6)
C7 0.31(8) 0.17(5) 0.15(4) 0.06(4) 0.13(5) 0.21(7)
C8 0.21(6) 0.06(3) 0.63(14) 0.000 0.000 0.07(4)
O1W 0.13(4) 0.13(4) 0.39(12) 0.000 0.000 0.065(18)
Fe2 0.097(4) 0.097(4) 0.105(5) 0.000 0.000 0.0483(19)
Cl1 0.020(5) 0.050(9) 0.095(12) -0.004(9) -0.002(5) 0.025(4)
Cl2 0.105(12) 0.118(16) 0.65(5) -0.14(3) 0.12(2) 0.004(11)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.920(2) . ?
Fe1 O4 2.001(9) 4_556 ?
Fe1 O4 2.001(9) . ?
Fe1 O2 2.019(8) 4_556 ?
Fe1 O2 2.019(8) . ?
Fe1 O3 2.059(13) . ?
O1 Fe1 1.920(2) 3_575 ?
O1 Fe1 1.920(2) 2_775 ?
O2 C3 1.235(16) 2_775 ?
O3 C1 1.16(3) . ?
O4 C3 1.278(15) . ?
C1 N1 1.27(3) . ?
C1 H1 0.9300 . ?
N1 C7 1.36(4) . ?
N1 C7 1.36(4) 4_556 ?
N1 C8 1.43(2) . ?
C3 O2 1.235(16) 3_575 ?
C3 C5 1.507(18) . ?
C4 C4 1.41(3) 8_676 ?
C4 C5 1.412(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(17) . ?
C6 C6 1.33(2) 8_676 ?
C6 H6 0.9300 . ?
Fe2 Cl1 2.028(16) . ?
Fe2 Cl1 2.028(16) . ?
Fe2 Cl1 2.028(16) . ?
Fe2 Cl2 2.19(2) . ?
Fe2 Cl2 2.19(2) . ?
Fe2 Cl2 2.19(2) . ?
Fe2 Cl2 2.19(2) . ?
Fe2 Cl2 2.19(2) . ?
Fe2 Cl2 2.19(2) . ?
Cl1 Fe2 2.028(16) . ?
Cl2 Fe2 2.19(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O4 93.0(2) . 4_556 ?
O1 Fe1 O4 93.0(2) . . ?
O4 Fe1 O4 92.3(6) 4_556 . ?
O1 Fe1 O2 95.9(2) . 4_556 ?
O4 Fe1 O2 85.5(4) 4_556 4_556 ?
O4 Fe1 O2 170.9(3) . 4_556 ?
O1 Fe1 O2 95.9(2) . . ?
O4 Fe1 O2 170.9(3) 4_556 . ?
O4 Fe1 O2 85.4(4) . . ?
O2 Fe1 O2 95.4(5) 4_556 . ?
O1 Fe1 O3 176.3(4) . . ?
O4 Fe1 O3 84.5(3) 4_556 . ?
O4 Fe1 O3 84.5(3) . . ?
O2 Fe1 O3 86.6(3) 4_556 . ?
O2 Fe1 O3 86.6(3) . . ?
Fe1 O1 Fe1 120.000(2) 3_575 . ?
Fe1 O1 Fe1 120.0 3_575 2_775 ?
Fe1 O1 Fe1 120.001(1) . 2_775 ?
C3 O2 Fe1 129.4(8) 2_775 . ?
C1 O3 Fe1 126.8(17) . . ?
C3 O4 Fe1 134.2(8) . . ?
O3 C1 N1 132(3) . . ?
O3 C1 H1 114.0 . . ?
N1 C1 H1 114.0 . . ?
C1 N1 C7 113(2) . . ?
C1 N1 C7 113(2) . 4_556 ?
C7 N1 C7 105(6) . 4_556 ?
C1 N1 C8 123(3) . . ?
C7 N1 C8 101(3) . . ?
C7 N1 C8 101(3) 4_556 . ?
O2 C3 O4 125.4(12) 3_575 . ?
O2 C3 C5 119.3(12) 3_575 . ?
O4 C3 C5 115.3(12) . . ?
C4 C4 C5 118.9(8) 8_676 . ?
C4 C4 H4 120.6 8_676 . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.8(12) . . ?
C6 C5 C3 122.7(12) . . ?
C4 C5 C3 117.5(12) . . ?
C6 C6 C5 121.2(8) 8_676 . ?
C6 C6 H6 119.4 8_676 . ?
C5 C6 H6 119.4 . . ?
Cl1 Fe2 Cl1 119.998(1) 3_575 1_455 ?
Cl1 Fe2 Cl1 120.001(6) 3_575 2_665 ?
Cl1 Fe2 Cl1 120.001(10) 1_455 2_665 ?
Cl2 Cl1 Cl2 153(2) 8_676 . ?
Cl2 Cl1 Fe2 76.6(11) 8_676 1_655 ?
Cl2 Cl1 Fe2 76.6(11) . 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Fe1 O1 Fe1 -46.3(3) 4_556 . . 3_575 ?
O4 Fe1 O1 Fe1 46.3(3) . . . 3_575 ?
O2 Fe1 O1 Fe1 -132.0(3) 4_556 . . 3_575 ?
O2 Fe1 O1 Fe1 132.0(3) . . . 3_575 ?
O4 Fe1 O1 Fe1 133.7(3) 4_556 . . 2_775 ?
O4 Fe1 O1 Fe1 -133.7(3) . . . 2_775 ?
O2 Fe1 O1 Fe1 48.0(3) 4_556 . . 2_775 ?
O2 Fe1 O1 Fe1 -48.0(3) . . . 2_775 ?
O1 Fe1 O2 C3 13.9(12) . . . 2_775 ?
O4 Fe1 O2 C3 106.4(12) . . . 2_775 ?
O2 Fe1 O2 C3 -82.7(12) 4_556 . . 2_775 ?
O3 Fe1 O2 C3 -168.9(12) . . . 2_775 ?
O4 Fe1 O3 C1 46.5(3) 4_556 . . . ?
O4 Fe1 O3 C1 -46.5(3) . . . . ?
O2 Fe1 O3 C1 132.2(3) 4_556 . . . ?
O2 Fe1 O3 C1 -132.2(3) . . . . ?
O1 Fe1 O4 C3 -11.8(13) . . . . ?
O4 Fe1 O4 C3 81.2(13) 4_556 . . . ?
O2 Fe1 O4 C3 -107.5(13) . . . . ?
O3 Fe1 O4 C3 165.5(13) . . . . ?
Fe1 O3 C1 N1 180.0 . . . . ?
O3 C1 N1 C7 -59(4) . . . . ?
O3 C1 N1 C7 59(4) . . . 4_556 ?
O3 C1 N1 C8 180.0 . . . . ?
Fe1 O4 C3 O2 -21(2) . . . 3_575 ?
Fe1 O4 C3 C5 158.7(9) . . . . ?
C4 C4 C5 C6 3(3) 8_676 . . . ?
C4 C4 C5 C3 -176(2) 8_676 . . . ?
O2 C3 C5 C6 -8(2) 3_575 . . . ?
O4 C3 C5 C6 172.1(13) . . . . ?
O2 C3 C5 C4 171.5(15) 3_575 . . . ?
O4 C3 C5 C4 -8(2) . . . . ?
C4 C5 C6 C6 0(3) . . . 8_676 ?
C3 C5 C6 C6 179.9(15) . . . 8_676 ?
Cl2 Cl1 Cl2 Fe2 0.00(2) 8_676 . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full             25.15
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max 0.718
_refine_diff_density_min -0.711
_refine_diff_density_rms 0.159

#===END

data_MOF-236

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             'C40.50 H18 Fe3 N3 O16'
_chemical_melting_point          ?
_chemical_formula_moiety       ?
_chemical_formula_sum
'C40.50 H18 Fe3 N3 O16'
_chemical_formula_weight       970.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Fe'  'Fe' 0.3463 0.8444
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting          hexagonal
_symmetry_space_group_name_H-M P-62c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
'x, y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, x-y, -z+1/2'

_cell_length_a                   13.010(4)
_cell_length_b                   13.010(4)
_cell_length_c                   14.874(9)
_cell_angle_alpha                90.00
_cell_angle_beta                90.00
_cell_angle_gamma                120.00
_cell_volume                   2180.3(16)
_cell_formula_units_Z          2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    828
_cell_measurement_theta_min    2.23
_cell_measurement_theta_max       23.28

_exptl_crystal_description       octahedral
_exptl_crystal_colour          green
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9641
_exptl_absorpt_correction_T_max 0.9780
_exptl_absorpt_process_details    'Blessing, Acta Cryst. (1995) A51 33-58'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature    153(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       ?
_diffrn_reflns_number          6065
_diffrn_reflns_av_R_equivalents 0.2551
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min       2.27
_diffrn_reflns_theta_max       22.21
_reflns_number_total             946
_reflns_number_gt                543
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction          'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.9999P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.17(8)
_refine_ls_number_reflns       946
_refine_ls_number_parameters    92
_refine_ls_number_restraints    2
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt          0.0651
_refine_ls_wR_factor_ref       0.1193
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref 1.004
_refine_ls_restrained_S_all    1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean       0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7051(15) 0.5566(11) 0.8734(6) 0.038(3) Uani 1 1 d U . .
C2 C 0.7201(9) 0.6484(10) 0.9398(7) 0.047(3) Uiso 1 1 d . . .
C3 C 0.844(2) 0.736(3) 0.9652(18) 0.050(7) Uiso 0.50 1 d P . .
C4 C 0.6304(11) 0.6304(11) 1.0000 0.029(4) Uiso 1 2 d S . .
H8 H 0.5574 0.5574 1.0000 0.034 Uiso 1 2 calc SR . .
C5 C 0.853(5) 0.853(5) 1.0000 0.14(2) Uiso 0.50 2 d SP . .
C6 C 1.0700(13) 0.6569(12) 0.8264(8) 0.060(4) Uani 1 1 d D . .
H1 H 1.0278 0.6270 0.8811 0.073 Uiso 1 1 calc R . .
C7 C 1.1884(15) 0.7472(15) 0.8315(9) 0.086(6) Uani 1 1 d D . .
H2 H 1.2302 0.7742 0.8867 0.103 Uiso 1 1 calc R . .
C8 C 1.239(2) 0.793(2) 0.7500 0.113(10) Uani 1 2 d S . .
H3 H 1.3149 0.8625 0.7500 0.136 Uiso 1 2 calc SR . .
C3A C 0.813(2) 0.765(3) 0.9184(17) 0.064(8) Uiso 0.50 1 d P . .
C5A C 0.814(3) 0.861(4) 0.951(2) 0.111(12) Uiso 0.50 1 d P . .
Fe1 Fe 0.8252(2) 0.4636(2) 0.7500 0.0341(7) Uani 1 2 d S . .
N1 N 1.0124(11) 0.6101(13) 0.7500 0.043(4) Uani 1 2 d S . .
O1 O 0.6667 0.3333 0.7500 0.009(4) Uani 1 6 d S . .
O2 O 0.8000(8) 0.5607(7) 0.8452(4) 0.055(3) Uani 1 1 d U . .
O3 O 0.6005(8) 0.4863(7) 0.8485(4) 0.044(2) Uani 1 1 d . . .
O1W O 0.919(5) 0.913(6) 0.7500 0.38(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.073(10) 0.039(9) 0.007(6) 0.006(6) 0.008(7) 0.031(10)
C6 0.075(11) 0.061(11) 0.045(8) -0.006(8) -0.007(8) 0.034(10)
C7 0.070(13) 0.078(13) 0.070(11) -0.013(9) 0.000(10) 0.008(12)
C8 0.068(18) 0.080(19) 0.13(2) 0.000 0.000 -0.009(16)
Fe1 0.0479(18) 0.0508(17) 0.0063(8) 0.000 0.000 0.0267(16)
N1 0.039(9) 0.056(11) 0.015(8) 0.000 0.000 0.008(9)
O1 0.003(6) 0.003(6) 0.022(9) 0.000 0.000 0.001(3)
O2 0.054(6) 0.067(7) 0.039(5) 0.000(4) 0.020(4) 0.027(6)
O3 0.052(6) 0.061(6) 0.020(4) -0.016(4) -0.019(4) 0.029(6)
O1W 0.31(5) 0.39(7) 0.133(13) 0.000 0.000 -0.07(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.257(14) . ?
C1 O2 1.280(13) . ?
C1 C2 1.485(13) . ?
C2 C4 1.395(11) . ?
C2 C3A 1.43(3) . ?
C2 C3 1.49(3) . ?
C3 C3A 0.98(3) . ?
C3 C5A 1.56(3) 6_557 ?
C3 C5 1.56(4) . ?
C3 C5A 1.87(5) . ?
C4 C2 1.395(11) 6_557 ?
C4 H8 0.9500 . ?
C5 C5A 0.92(4) 6_557 ?
C5 C5A 0.92(4) . ?
C5 C3A 1.57(4) 6_557 ?
C5 C3A 1.57(4) . ?
C5 C3 1.56(4) 6_557 ?
C6 N1 1.330(13) . ?
C6 C7 1.396(17) . ?
C6 H1 0.9500 . ?
C7 C8 1.365(14) . ?
C7 H2 0.9500 . ?
C8 C7 1.365(14) 10_556 ?
C8 H3 0.9500 . ?
C3A C5A 1.33(4) . ?
C3A C5A 2.05(4) 6_557 ?
C5A C3 1.56(3) 6_557 ?
C5A C5A 1.80(7) 6_557 ?
C5A C3A 2.05(4) 6_557 ?
Fe1 O1 1.905(2) . ?
Fe1 O3 2.030(7) 11_666 ?
Fe1 O3 2.030(7) 3_665 ?
Fe1 O2 2.031(7) 10_556 ?
Fe1 O2 2.031(7) . ?
Fe1 N1 2.218(13) . ?
N1 C6 1.330(13) 10_556 ?
O1 Fe1 1.905(2) 2_655 ?
O1 Fe1 1.905(2) 3_665 ?
O3 Fe1 2.030(7) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O2 127.2(10) . . ?
O3 C1 C2 116.2(12) . . ?
O2 C1 C2 116.6(12) . . ?
C4 C2 C3A 120.9(15) . . ?
C4 C2 C1 122.0(11) . . ?
C3A C2 C1 114.1(14) . . ?
C4 C2 C3 117.5(13) . . ?
C3A C2 C3 39.0(12) . . ?
C1 C2 C3 116.2(15) . . ?
C3A C3 C2 67(3) . . ?
C3A C3 C5A 106(3) . 6_557 ?
C2 C3 C5A 117(2) . 6_557 ?
C3A C3 C5 72(3) . . ?
C2 C3 C5 111(3) . . ?
C5A C3 C5 34.5(14) 6_557 . ?
C3A C3 C5A 43(2) . . ?
C2 C3 C5A 91(2) . . ?
C5A C3 C5A 63(2) 6_557 . ?
C5 C3 C5A 29.6(15) . . ?
C2 C4 C2 119.7(14) . 6_557 ?
C2 C4 H8 120.1 . . ?
C2 C4 H8 120.1 6_557 . ?
C5A C5 C5A 155(10) 6_557 . ?
C5A C5 C3A 58(3) 6_557 6_557 ?
C5A C5 C3A 108(5) . 6_557 ?
C5A C5 C3A 108(5) 6_557 . ?
C5A C5 C3A 58(3) . . ?
C3A C5 C3A 116(5) 6_557 . ?
C5A C5 C3 73(4) 6_557 . ?
C5A C5 C3 94(4) . . ?
C3A C5 C3 105(3) 6_557 . ?
C3A C5 C3 36.4(14) . . ?
C5A C5 C3 94(4) 6_557 6_557 ?
C5A C5 C3 73(4) . 6_557 ?
C3A C5 C3 36.4(14) 6_557 6_557 ?
C3A C5 C3 105(3) . 6_557 ?
C3 C5 C3 117(5) . 6_557 ?
N1 C6 C7 124.4(14) . . ?
N1 C6 H1 117.8 . . ?
C7 C6 H1 117.8 . . ?
C8 C7 C6 113.9(17) . . ?
C8 C7 H2 123.1 . . ?
C6 C7 H2 123.1 . . ?
C7 C8 C7 125(2) . 10_556 ?
C7 C8 H3 117.4 . . ?
C7 C8 H3 117.4 10_556 . ?
C3 C3A C5A 107(3) . . ?
C3 C3A C2 74(3) . . ?
C5A C3A C2 122(3) . . ?
C3 C3A C5 71(2) . . ?
C5A C3A C5 36.0(17) . . ?
C2 C3A C5 113(3) . . ?
C3 C3A C5A 47.1(19) . 6_557 ?
C5A C3A C5A 60(3) . 6_557 ?
C2 C3A C5A 94.8(17) . 6_557 ?
C5 C3A C5A 25.4(17) . 6_557 ?
C5 C5A C3A 86(4) . . ?
C5 C5A C3 73(4) . 6_557 ?
C3A C5A C3 117(3) . 6_557 ?
C5 C5A C5A 12(6) . 6_557 ?
C3A C5A C5A 80(2) . 6_557 ?
C3 C5A C5A 67(2) 6_557 6_557 ?
C5 C5A C3 56(3) . . ?
C3A C5A C3 30.0(15) . . ?
C3 C5A C3 101(2) 6_557 . ?
C5A C5A C3 50.2(15) 6_557 . ?
C5 C5A C3A 47(4) . 6_557 ?
C3A C5A C3A 102(3) . 6_557 ?
C3 C5A C3A 27.3(14) 6_557 6_557 ?
C5A C5A C3A 39.8(14) 6_557 6_557 ?
C3 C5A C3A 78.1(17) . 6_557 ?
O1 Fe1 O3 96.0(3) . 11_666 ?
O1 Fe1 O3 96.0(3) . 3_665 ?
O3 Fe1 O3 92.4(4) 11_666 3_665 ?
O1 Fe1 O2 96.5(2) . 10_556 ?
O3 Fe1 O2 88.2(3) 11_666 10_556 ?
O3 Fe1 O2 167.3(3) 3_665 10_556 ?
O1 Fe1 O2 96.5(2) . . ?
O3 Fe1 O2 167.3(3) 11_666 . ?
O3 Fe1 O2 88.2(3) 3_665 . ?
O2 Fe1 O2 88.4(4) 10_556 . ?
O1 Fe1 N1 177.7(4) . . ?
O3 Fe1 N1 82.4(4) 11_666 . ?
O3 Fe1 N1 82.4(4) 3_665 . ?
O2 Fe1 N1 85.1(3) 10_556 . ?
O2 Fe1 N1 85.1(3) . . ?
C6 N1 C6 117.4(16) 10_556 . ?
C6 N1 Fe1 121.3(8) 10_556 . ?
C6 N1 Fe1 121.3(8) . . ?
Fe1 O1 Fe1 120.001(1) 2_655 . ?
Fe1 O1 Fe1 120.000(1) 2_655 3_665 ?
Fe1 O1 Fe1 120.0 . 3_665 ?
C1 O2 Fe1 130.9(8) . . ?
C1 O3 Fe1 131.1(7) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C4 27.4(14) . . . . ?
O2 C1 C2 C4 -155.3(8) . . . . ?
O3 C1 C2 C3A -133.3(16) . . . . ?
O2 C1 C2 C3A 44.1(19) . . . . ?
O3 C1 C2 C3 -176.6(14) . . . . ?
O2 C1 C2 C3 0.8(19) . . . . ?
C4 C2 C3 C3A -106(2) . . . . ?
C1 C2 C3 C3A 97(2) . . . . ?
C4 C2 C3 C5A -10(3) . . . 6_557 ?
C3A C2 C3 C5A 96(3) . . . 6_557 ?
C1 C2 C3 C5A -167(2) . . . 6_557 ?
C4 C2 C3 C5 -47(2) . . . . ?
C3A C2 C3 C5 59(2) . . . . ?
C1 C2 C3 C5 156.0(15) . . . . ?
C4 C2 C3 C5A -70(2) . . . . ?
C3A C2 C3 C5A 37(2) . . . . ?
C1 C2 C3 C5A 133.3(16) . . . . ?
C3A C2 C4 C2 -19.7(14) . . . 6_557 ?
C1 C2 C4 C2 -179.1(11) . . . 6_557 ?
C3 C2 C4 C2 25.1(14) . . . 6_557 ?
C3A C3 C5 C5A 164(6) . . . 6_557 ?
C2 C3 C5 C5A 107(5) . . . 6_557 ?
C5A C3 C5 C5A 159(10) . . . 6_557 ?
C3A C3 C5 C5A 5(5) . . . . ?
C2 C3 C5 C5A -51(6) . . . . ?
C5A C3 C5 C5A -159(10) 6_557 . . . ?
C3A C3 C5 C3A 114(4) . . . 6_557 ?
C2 C3 C5 C3A 58(2) . . . 6_557 ?
C5A C3 C5 C3A -49(3) 6_557 . . 6_557 ?
C5A C3 C5 C3A 110(7) . . . 6_557 ?
C2 C3 C5 C3A -56(2) . . . . ?
C5A C3 C5 C3A -164(6) 6_557 . . . ?
C5A C3 C5 C3A -5(6) . . . . ?
C3A C3 C5 C3 78(2) . . . 6_557 ?
C2 C3 C5 C3 21.5(11) . . . 6_557 ?
C5A C3 C5 C3 -86(5) 6_557 . . 6_557 ?
C5A C3 C5 C3 73(5) . . . 6_557 ?
N1 C6 C7 C8 6(3) . . . . ?
C6 C7 C8 C7 -9(4) . . . 10_556 ?
C2 C3 C3A C5A 119(3) . . . . ?
C5A C3 C3A C5A 6(4) 6_557 . . . ?
C5 C3 C3A C5A -4(4) . . . . ?
C5A C3 C3A C2 -113(2) 6_557 . . . ?
C5 C3 C3A C2 -122(2) . . . . ?
C5A C3 C3A C2 -119(3) . . . . ?
C2 C3 C3A C5 122(3) . . . . ?
C5A C3 C3A C5 10(3) 6_557 . . . ?
C5A C3 C3A C5 4(4) . . . . ?
C2 C3 C3A C5A 113(2) . . . 6_557 ?
C5 C3 C3A C5A -10(3) . . . 6_557 ?
C5A C3 C3A C5A -6(4) . . . 6_557 ?
C4 C2 C3A C3 97(2) . . . . ?
C1 C2 C3A C3 -102(2) . . . . ?
C4 C2 C3A C5A -4(4) . . . . ?
C1 C2 C3A C5A 157(3) . . . . ?
C3 C2 C3A C5A -100(4) . . . . ?
C4 C2 C3A C5 36(2) . . . . ?
C1 C2 C3A C5 -163.1(14) . . . . ?
C3 C2 C3A C5 -61(2) . . . . ?
C4 C2 C3A C5A 54(2) . . . 6_557 ?
C1 C2 C3A C5A -145.1(15) . . . 6_557 ?
C3 C2 C3A C5A -42.7(18) . . . 6_557 ?
C5A C5 C3A C3 -17(5) 6_557 . . . ?
C5A C5 C3A C3 -174(7) . . . . ?
C3A C5 C3A C3 -79(2) 6_557 . . . ?
C3 C5 C3A C3 -116(4) 6_557 . . . ?
C5A C5 C3A C5A 158(10) 6_557 . . . ?
C3A C5 C3A C5A 95(5) 6_557 . . . ?
C3 C5 C3A C5A 174(7) . . . . ?
C3 C5 C3A C5A 58(4) 6_557 . . . ?
C5A C5 C3A C2 46(5) 6_557 . . . ?
C5A C5 C3A C2 -112(6) . . . . ?
C3A C5 C3A C2 -16.6(12) 6_557 . . . ?
C3 C5 C3A C2 62(3) . . . . ?
C3 C5 C3A C2 -54(3) 6_557 . . . ?
C5A C5 C3A C5A -158(10) . . . 6_557 ?
C3A C5 C3A C5A -62(5) 6_557 . . 6_557 ?
C3 C5 C3A C5A 17(5) . . . 6_557 ?
C3 C5 C3A C5A -99(7) 6_557 . . 6_557 ?
C5A C5 C5A C3A -59.8(18) 6_557 . . . ?
C3A C5 C5A C3A -110(4) 6_557 . . . ?
C3 C5 C5A C3A -3(4) . . . . ?
C3 C5 C5A C3A -120(2) 6_557 . . . ?
C5A C5 C5A C3 60.4(13) 6_557 . . 6_557 ?
C3A C5 C5A C3 10(3) 6_557 . . 6_557 ?
C3A C5 C5A C3 120(2) . . . 6_557 ?
C3 C5 C5A C3 117(4) . . . 6_557 ?
C3A C5 C5A C5A -50(3) 6_557 . . 6_557 ?
C3A C5 C5A C5A 59.8(19) . . . 6_557 ?
C3 C5 C5A C5A 56(3) . . . 6_557 ?
C3 C5 C5A C5A -60.4(13) 6_557 . . 6_557 ?
C5A C5 C5A C3 -56(3) 6_557 . . . ?
C3A C5 C5A C3 -107(6) 6_557 . . . ?
C3A C5 C5A C3 3(4) . . . . ?
C3 C5 C5A C3 -117(4) 6_557 . . . ?
C5A C5 C5A C3A 50(3) 6_557 . . 6_557 ?
C3A C5 C5A C3A 110(4) . . . 6_557 ?
C3 C5 C5A C3A 107(6) . . . 6_557 ?
C3 C5 C5A C3A -10(3) 6_557 . . 6_557 ?
C3 C3A C5A C5 6(7) . . . . ?
C2 C3A C5A C5 87(6) . . . . ?
C5A C3A C5A C5 11(5) 6_557 . . . ?
C3 C3A C5A C3 -63(4) . . . 6_557 ?
C2 C3A C5A C3 19(4) . . . 6_557 ?
C5 C3A C5A C3 -68(5) . . . 6_557 ?
C5A C3A C5A C3 -57(3) 6_557 . . 6_557 ?
C3 C3A C5A C5A -5(3) . . . 6_557 ?
C2 C3A C5A C5A 76(2) . . . 6_557 ?
C5 C3A C5A C5A -11(5) . . . 6_557 ?
C2 C3A C5A C3 81(4) . . . . ?
C5 C3A C5A C3 -6(7) . . . . ?
C5A C3A C5A C3 5(3) 6_557 . . . ?
C3 C3A C5A C3A -39(4) . . . 6_557 ?
C2 C3A C5A C3A 43(3) . . . 6_557 ?
C5 C3A C5A C3A -44(4) . . . 6_557 ?
C5A C3A C5A C3A -33.5(19) 6_557 . . 6_557 ?
C3A C3 C5A C5 -173(8) . . . . ?
C2 C3 C5A C5 133(6) . . . . ?
C5A C3 C5A C5 13(6) 6_557 . . . ?
C2 C3 C5A C3A -54(4) . . . . ?
C5A C3 C5A C3A -173(4) 6_557 . . . ?
C5 C3 C5A C3A 173(8) . . . . ?
C3A C3 C5A C3 127(4) . . . 6_557 ?
C2 C3 C5A C3 73(2) . . . 6_557 ?
C5A C3 C5A C3 -47(3) 6_557 . . 6_557 ?
C5 C3 C5A C3 -60(5) . . . 6_557 ?
C3A C3 C5A C5A 173(4) . . . 6_557 ?
C2 C3 C5A C5A 119.7(19) . . . 6_557 ?
C5 C3 C5A C5A -13(6) . . . 6_557 ?
C3A C3 C5A C3A 141(5) . . . 6_557 ?
C2 C3 C5A C3A 87.5(16) . . . 6_557 ?
C5A C3 C5A C3A -32(2) 6_557 . . 6_557 ?
C5 C3 C5A C3A -45(5) . . . 6_557 ?
C7 C6 N1 C6 -4(3) . . . 10_556 ?
C7 C6 N1 Fe1 178.4(12) . . . . ?
O1 Fe1 N1 C6 91.0(11) . . . 10_556 ?
O3 Fe1 N1 C6 44.3(11) 11_666 . . 10_556 ?
O3 Fe1 N1 C6 137.8(12) 3_665 . . 10_556 ?
O2 Fe1 N1 C6 -44.5(11) 10_556 . . 10_556 ?
O2 Fe1 N1 C6 -133.4(12) . . . 10_556 ?
O1 Fe1 N1 C6 -91.0(11) . . . . ?
O3 Fe1 N1 C6 -137.8(12) 11_666 . . . ?
O3 Fe1 N1 C6 -44.3(11) 3_665 . . . ?
O2 Fe1 N1 C6 133.4(12) 10_556 . . . ?
O2 Fe1 N1 C6 44.5(11) . . . . ?
O3 Fe1 O1 Fe1 -133.5(2) 11_666 . . 2_655 ?
O3 Fe1 O1 Fe1 133.5(2) 3_665 . . 2_655 ?
O2 Fe1 O1 Fe1 -44.6(2) 10_556 . . 2_655 ?
O2 Fe1 O1 Fe1 44.6(2) . . . 2_655 ?
N1 Fe1 O1 Fe1 180.0 . . . 2_655 ?
O3 Fe1 O1 Fe1 46.5(2) 11_666 . . 3_665 ?
O3 Fe1 O1 Fe1 -46.5(2) 3_665 . . 3_665 ?
O2 Fe1 O1 Fe1 135.4(2) 10_556 . . 3_665 ?
O2 Fe1 O1 Fe1 -135.4(2) . . . 3_665 ?
N1 Fe1 O1 Fe1 0.0 . . . 3_665 ?
O3 C1 O2 Fe1 1.8(17) . . . . ?
C2 C1 O2 Fe1 -175.3(7) . . . . ?
O1 Fe1 O2 C1 -20.3(9) . . . . ?
O3 Fe1 O2 C1 151.0(14) 11_666 . . . ?
O3 Fe1 O2 C1 -116.1(9) 3_665 . . . ?
O2 Fe1 O2 C1 76.1(10) 10_556 . . . ?
N1 Fe1 O2 C1 161.3(9) . . . . ?
O2 C1 O3 Fe1 -5.6(16) . . . 2_655 ?
C2 C1 O3 Fe1 171.5(7) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full             22.21
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max 0.367
_refine_diff_density_min -0.581
_refine_diff_density_rms 0.077

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学无止境

2楼2015-06-29 22:41:50

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2楼: Originally posted by cluster8676 at 2015-06-29 22:41:50
这是两个CIF，前面是MOF-235 后面是MOF-236。

data_MOF-235

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common          ?
_chemical ...

您能给个CIF文件不？能用软件处理成模拟的XRD那种图，需要把图画出来，做对比