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hcht2006

银虫 (正式写手)

[求助] 20金币求助MOF-5 的cif文件

20金币求助MOF-5 的cif文件
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1楼2011-05-17 15:52:52
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rain1shi

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不知道这个是不是
http://muchong.com/bbs/attachment.php?tid=1785384&aid=7575
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2楼2011-05-31 18:08:54
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zcy800204

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【答案】应助回帖

hcht2006(金币+20): 2011-05-31 18:44:06
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies
#  on your local computer system.
#
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and
#  to carry out CIF format checking respectively.
#
#######################################################################

data_MOF-5
_database_code_depnum_ccdc_archive 'CCDC 277428'
_audit_creation_method           SHELXL-97
_chemical_name_common            'MOF-5, evacuated'
_chemical_formula_moiety         'C24 H12 O13 Zn4'
_chemical_formula_structural     'Zn4 O (C8 H4 O4)3'
_chemical_formula_sum            'C24 H12 O13 Zn4'
_chemical_formula_weight         769.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  -F423

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

_cell_length_a                   25.894(4)
_cell_length_b                   25.894(4)
_cell_length_c                   25.894(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17362(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    30(2)
_cell_measurement_reflns_used    1983
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881462
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, G. M. (1998)).
Program for Absorption Correction.
University of G\"ottingen, Germany.
;

_exptl_special_details           
; crystal sealed within a glass capillary under vacuum
;

_diffrn_ambient_temperature      30(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bede Microsource'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Proteum M'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16341
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.56
_reflns_number_total             1258
_reflns_number_gt                1191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0286P)^2^+18.4645P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1258
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_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
Zn1 Zn 0.293424(4) 0.293424(4) 0.206576(4) 0.00637(8) Uani 1 6 d S . .
O1 O 0.2500 0.2500 0.2500 0.0074(4) Uani 1 24 d S . .
O2 O 0.28069(2) 0.36628(3) 0.21931(2) 0.01213(15) Uani 1 2 d S . .
C1 C 0.2500 0.38846(5) 0.2500 0.0098(2) Uani 1 4 d S . .
C2 C 0.2500 0.44627(5) 0.2500 0.0103(2) Uani 1 4 d S . .
C3 C 0.28296(3) 0.47323(4) 0.21704(3) 0.01398(19) Uani 1 2 d S . .
H3 H 0.3054 0.4549 0.1946 0.017 Uiso 1 2 calc SR . .

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
Zn1 0.00637(8) 0.00637(8) 0.00637(8) 0.00003(3) 0.00003(3) -0.00003(3)
O1 0.0074(4) 0.0074(4) 0.0074(4) 0.000 0.000 0.000
O2 0.0145(2) 0.0074(3) 0.0145(2) -0.00039(18) 0.0040(3) 0.00039(18)
C1 0.0107(3) 0.0081(6) 0.0107(3) 0.000 -0.0018(5) 0.000
C2 0.0121(4) 0.0068(5) 0.0121(4) 0.000 0.0004(5) 0.000
C3 0.0166(3) 0.0087(5) 0.0166(3) -0.0004(2) 0.0057(4) 0.0004(2)

_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
Zn1 O2 1.9433(7) 56 ?
Zn1 O2 1.9433(7) . ?
Zn1 O2 1.9433(7) 35 ?
Zn1 O1 1.9475(3) . ?
O1 Zn1 1.9475(3) 74 ?
O1 Zn1 1.9475(3) 28 ?
O1 Zn1 1.9475(3) 51 ?
O2 C1 1.2619(9) . ?
C1 O2 1.2619(9) 51 ?
C1 C2 1.4969(19) . ?
C2 C3 1.3945(12) . ?
C2 C3 1.3945(12) 51 ?
C3 C3 1.386(2) 99_565 ?
C3 H3 0.9500 . ?

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
O2 Zn1 O2 107.50(2) 56 . ?
O2 Zn1 O2 107.50(2) 56 35 ?
O2 Zn1 O2 107.50(2) . 35 ?
O2 Zn1 O1 111.38(2) 56 . ?
O2 Zn1 O1 111.38(2) . . ?
O2 Zn1 O1 111.38(2) 35 . ?
Zn1 O1 Zn1 109.5 74 . ?
Zn1 O1 Zn1 109.5 74 28 ?
Zn1 O1 Zn1 109.5 . 28 ?
Zn1 O1 Zn1 109.5 74 51 ?
Zn1 O1 Zn1 109.5 . 51 ?
Zn1 O1 Zn1 109.5 28 51 ?
C1 O2 Zn1 130.96(7) . . ?
O2 C1 O2 125.86(12) . 51 ?
O2 C1 C2 117.07(6) . . ?
O2 C1 C2 117.07(6) 51 . ?
C3 C2 C3 119.91(12) . 51 ?
C3 C2 C1 120.05(6) . . ?
C3 C2 C1 120.05(6) 51 . ?
C3 C3 C2 120.05(6) 99_565 . ?
C3 C3 H3 120.0 99_565 . ?
C2 C3 H3 120.0 . . ?

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
O2 Zn1 O1 Zn1 0.0 56 . . 74 ?
O2 Zn1 O1 Zn1 120.0 . . . 74 ?
O2 Zn1 O1 Zn1 -120.0 35 . . 74 ?
O2 Zn1 O1 Zn1 120.0 56 . . 28 ?
O2 Zn1 O1 Zn1 -120.0 . . . 28 ?
O2 Zn1 O1 Zn1 0.0 35 . . 28 ?
O2 Zn1 O1 Zn1 -120.0 56 . . 51 ?
O2 Zn1 O1 Zn1 0.0 . . . 51 ?
O2 Zn1 O1 Zn1 120.0 35 . . 51 ?
O2 Zn1 O2 C1 122.26(3) 56 . . . ?
O2 Zn1 O2 C1 -122.26(3) 35 . . . ?
O1 Zn1 O2 C1 0.0 . . . . ?
Zn1 O2 C1 O2 0.0 . . . 51 ?
Zn1 O2 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 51 . . . ?
O2 C1 C2 C3 180.0 . . . 51 ?
O2 C1 C2 C3 0.0 51 . . 51 ?
C3 C2 C3 C3 0.0 51 . . 99_565 ?
C1 C2 C3 C3 180.0 . . . 99_565 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        29.56
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
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