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-------------------------------------------------------------------------- CIF文件部分内容: _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H10 O6 S2' _chemical_formula_weight 338.34 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) _symmetry_space_group_name_Hall P2ac2ab loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.3065(6) _cell_length_b 11.1657(13) _cell_length_c 23.906(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1416.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2489 _cell_measurement_theta_min 2.498 _cell_measurement_theta_max 25.478 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.587 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 0.403 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9095 _exptl_absorpt_correction_T_max 0.9458 _exptl_absorpt_process_details '(SADABS; Bruker, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 6436 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.0516 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 25.01 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 2502 _reflns_number_gt 2060 _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^)+(0.0345P)^2^+0.9647P] 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 0.49(13) _refine_ls_number_reflns 2502 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0591 _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.1028 _refine_ls_wR_factor_gt 0.0960 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.401 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.057 Check出来的2个问题 -------------------------------------------------------------------------------------------- 1. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.01 From the CIF: _reflns_number_total 2502 Count of symmetry unique reflns 1495 Completeness (_total/calc) 167.36% -------------------------------------------------------------------------------------------- 2. PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? ------------------------------------------------------------------------------------ 请问这个该怎么修改呢?谢谢了! [ Last edited by wgfz1979 on 2009-6-11 at 15:41 ] |
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xi2004
至尊木虫 (职业作家)
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wgfz1979(金币+2,VIP+0):好象关于第一个问题的回答,那里没有啊? 大侠,也许你们私下里交流的吧,关于这个问题的回答,我们都看不见啊! 6-10 19:51
wgfz1979(金币+1,VIP+0):谢谢 6-12 08:48
wgfz1979(金币+2,VIP+0):好象关于第一个问题的回答,那里没有啊? 大侠,也许你们私下里交流的吧,关于这个问题的回答,我们都看不见啊! 6-10 19:51
wgfz1979(金币+1,VIP+0):谢谢 6-12 08:48
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http://muchong.com/bbs/viewthread.php?tid=1370067 http://muchong.com/bbs/viewthread.php?tid=1377493 [ Last edited by xi2004 on 2009-6-10 at 17:59 ] |
4楼2009-06-10 17:56:43
xi2004
至尊木虫 (职业作家)
- CMEI: 10
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- 注册: 2007-04-24
- 专业: 结构化学
2楼2009-06-10 16:11:34
3楼2009-06-10 17:11:06
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