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kfwangguan

木虫 (小有名气)

应助: 2 (幼儿园)
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帖子: 198
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虫号: 731627
注册: 2009-03-26
性别: GG
专业: 无机合成和制备化学

[交流] 【求助】求用Diamond 画图遇到的一个问题有图有真相先谢谢！

[img]

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上面说cif名字没有找到是什么意思？我该怎么修改一下才能继续往下作图？

下面是cif表的内容：

data_tre2ta6

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common          Potassium sodium Dirheniumhexacarbonylhexatantalate
_chemical_melting_point          decomposes before melting
_chemical_formula_moiety       K6[O19{Re(CO)3}2].10H2O
_chemical_formula_sum
'C6 H20 K4 Na2 O35 Re2'
_chemical_formula_weight       2312.70

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'
'K'  'K' 0.2009 0.2494
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ta'  'Ta'  -0.7052 6.5227
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Re'  'Re'  -1.0185 7.2310
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Na'  'Na' 0.0362 0.0249
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting          Monoclinic
_symmetry_space_group_name_H-M C2/m

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

_cell_length_a                   17.648(3)
_cell_length_b                   10.0561(14)
_cell_length_c                   13.1714(19)
_cell_angle_alpha                90.00
_cell_angle_beta                112.531(2)
_cell_angle_gamma                90.00
_cell_volume                   2159.1(5)
_cell_formula_units_Z          2
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    4996
_cell_measurement_theta_min    4.76
_cell_measurement_theta_max    56.57

_exptl_crystal_description       plate
_exptl_crystal_colour          colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas    ?
_exptl_crystal_density_diffrn    3.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044
_exptl_absorpt_coefficient_mu    21.217
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.069
_exptl_absorpt_correction_T_max 0.314
_exptl_absorpt_process_details SADABS

_exptl_special_details
;
Crystal stability was monitored by recollection of
the first fifty frames after data collection was complete.
No significant decay was observed.
;

_diffrn_ambient_temperature    171(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'normal-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       <2%
_diffrn_reflns_number          12287
_diffrn_reflns_av_R_equivalents 0.0816
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min       1.67
_diffrn_reflns_theta_max       28.28
_reflns_number_total             2793
_reflns_number_gt                2272
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_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^)+(0.0860P)^2^+148.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns       2793
_refine_ls_number_parameters    89
_refine_ls_number_restraints    0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt          0.0588
_refine_ls_wR_factor_ref       0.1764
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_restrained_S_all    1.054
_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
Re Re 0.00627(5) 0.0000 0.29487(6) 0.0224(2) Uani 1 2 d S . .
Ta1 Ta 0.12405(5) 0.0000 0.16083(6) 0.0188(2) Uani 1 2 d S . .
Ta2 Ta 0.05928(3) 0.17148(5) -0.07271(4) 0.0182(2) Uani 1 1 d . . .
C1 C -0.0400(9) -0.1300(16) 0.3584(13) 0.031(3) Uiso 1 1 d . . .
C2 C 0.1025(13) 0.0000 0.4255(17) 0.028(4) Uiso 1 2 d S . .
O1R O 0.0502(5) 0.1321(9) 0.1977(7) 0.0195(18) Uiso 1 1 d . . .
O1T O 0.2147(8) 0.0000 0.2845(11) 0.024(3) Uiso 1 2 d S . .
O1 O 0.0000 0.0000 0.0000 0.020(4) Uiso 1 4 d S . .
O1C O -0.0689(8) -0.2140(13) 0.3944(10) 0.042(3) Uiso 1 1 d . . .
O2B O 0.1475(5) 0.1363(9) 0.0697(7) 0.0194(18) Uiso 1 1 d . . .
O2T O 0.1035(6) 0.2948(10) -0.1303(8) 0.0237(19) Uiso 1 1 d . . .
O2C O 0.1634(11) 0.0000 0.5085(15) 0.045(4) Uiso 1 2 d S . .
O3B O 0.0000 0.2716(13) 0.0000 0.020(3) Uiso 1 2 d S . .
O4B O 0.0890(8) 0.0000 -0.1311(10) 0.020(3) Uiso 1 2 d S . .
K1 K 0.2190(3) 0.5000 -0.0108(4) 0.0298(9) Uani 1 2 d S . .
K2 K -0.2008(5) -0.3125(9) 0.4353(7) 0.0468(19) Uani 0.50 1 d P . .
Na Na 0.2787(5) 0.0000 0.7190(7) 0.0336(19) Uiso 1 2 d S . .
O1W O -0.1021(9) 0.5000 -0.0903(12) 0.029(3) Uiso 1 2 d S . .
O2W O 0.2652(8) 0.3208(13) 0.1733(11) 0.047(3) Uiso 1 1 d . . .
O3W O 0.0462(13) 0.5000 -0.2853(17) 0.059(5) Uiso 1 2 d S . .
O4W O 0.1457(18) 0.334(3) 0.341(2) 0.056(7) Uiso 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
Re 0.0253(4) 0.0187(4) 0.0249(4) 0.000 0.0116(3) 0.000
Ta1 0.0187(4) 0.0136(4) 0.0235(4) 0.000 0.0075(3) 0.000
Ta2 0.0197(3) 0.0113(3) 0.0248(3) 0.00051(17) 0.0100(2) -0.00068(17)
K1 0.031(2) 0.027(2) 0.037(2) 0.000 0.019(2) 0.000
K2 0.039(4) 0.054(5) 0.041(4) -0.007(4) 0.009(3) -0.022(4)

_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
Re C1 1.897(16) . ?
......(帖子长度超出了简化一下)
Ta2 K1 O2W Na 131.9(4) 7 . . 7_556 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full             28.28
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max 5.859
_refine_diff_density_min -3.461
_refine_diff_density_rms 0.631

#===END

[ Last edited by kfwangguan on 2010-8-15 at 10:23 ]

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