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kfwangguan木虫 (小有名气)
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【求助】求用Diamond 画图遇到的一个问题 有图有真相 先谢谢！
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[img] [/img]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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kfwangguan
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4楼2010-08-15 11:11:05
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kfwangguan
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5楼2010-08-15 12:13:40
