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1、CIF文件详解(2010-06-2600:03:55)转载标签：杂谈分类：晶体解析data_NJU_audit_creation_methodSHELXL-97产生CIF的程序名称_chemical_name_systematic化合物的系统命名;?;_chemical_name_common?化合物的俗名_chemical_melting_point?化合物的熔点_chemical_formula_moietyC15H13N3O化合物的化学式_chemical_formula_sumC15H13N3O_chemical_formula_weight251.28化合物的化学式量loop_ato
2、m_type_symbol构成化合物的原子散射因子来源_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_sourceCC0.00330.0000InternationalTablesVolCTables4.2.6.8and6.1.1.4HH0.00000.0000InternationalTablesVolCTables4.2.6.8and6.1.1.4NN0.00610.0000InternationalTablesVolCTables4.2.
3、6.8and6.1.1.4OO0.01060.0000InternationalTablesVolCTables4.2.6.8and6.1.1.4_symmetry_cell_settingTriclinic晶系名称_symmetry_space_group_name_H-MPc空间群名称loop_symmetry_equiv_pos_as_xyzx,y,zx,-y,z+1/2晶胞中等效坐标_cell_length_a12.608(8)晶胞参数_cell_length_b11.023(7)_cell_length_c10.044(7)_cell_angle_alpha90.00_cell_an
4、gle_beta105.94(3)_cell_angle_gamma90.00_cell_volume1342.2(15)_cell_formula_units_Z4_cell_measurement_temperature291(2)测量晶胞时的温度_cell_measurement_reflns_used940用于确定晶胞的衍射点数_cell_measurement_theta_min2.50用于确定晶胞的衍射点的最小值_cell_measurement_theta_max20.48用于确定晶胞的衍射点的最大值_exptl_crystal_descriptionblock被测单晶的外观形状
5、_exptl_crystal_colourcolourless被测单晶的外观颜色_exptl_crystal_size_max0.30被测单晶的外观尺寸_exptl_crystal_size_mid0.26_exptl_crystal_size_min0.24_exptl_crystal_density_meas?被测单晶的测量密度_exptl_crystal_density_diffrn1.244被测单晶的计算密度_exptl_crystal_density_methodnotmeasured测量单晶密度方法_exptl_crystal_F_000528单胞中电子数_exptl_absorp
6、t_coefficient_mu0.081单胞的线性吸收系数_exptl_absorpt_correction_typemulti-scan吸收校正方法）_exptl_absorpt_correction_T_min0.98最小透过率_exptl_absorpt_correction_T_max0.98最大透过率_exptl_absorpt_process_detailsSADABS;Bruker,2000吸收校正所用方法及其文献_exptl_special_details;?（实验细节描述）;_diffrn_ambient_temperature291(2)衍射实验时温度_diffrn_ra
7、diation_wavelength0.71073衍射线波长_diffrn_radiation_typeMoKa衍射光源_diffrn_radiation_sourcesealedtubeX-光管类型_diffrn_radiation_monochromatorgraphite单色器类型_diffrn_measurement_device_typeBrukerSmartApexCCDareadetector衍射仪型号_diffrn_measurement_methodphiandomegascans收集衍射数据的方式_diffrn_detector_area_resol_mean?_diffr
8、n_standards_number?设置标准衍射点数_diffrn_standards_interval_count?标准衍射测量衍射点间隔_diffrn_standards_interval_time?标准衍射测量时间间隔_diffrn_standards_decay_%?测量过程中是否有衰减_diffrn_reflns_number11645总衍射点数_diffrn_reflns_av_R_equivalents0.0437等效点平均标准误差_diffrn_reflns_av_sigmaI/netI0.0321平均背景强度与平均衍射强度之比_diffrn_reflns_limit_h_m
9、in-16衍射指标范围_diffrn_reflns_limit_h_max16_diffrn_reflns_limit_k_min-13_diffrn_reflns_limit_k_max14_diffrn_reflns_limit_l_min-13_diffrn_reflns_limit_l_max12_diffrn_reflns_theta_min1.68结构精修时最小角_diffrn_reflns_theta_max27.74结构精修时最大角_reflns_number_total3110独立衍射点数_reflns_number_gt2784独立衍射点中强度大于2的衍射点数_reflns
10、_threshold_expression2sigma(I)_computing_data_collectionSMART(Bruker,2000)收集衍射数据所用程序_computing_cell_refinementSMART精修晶胞参数所用程序_computing_data_reductionSAINT(Bruker,2000)衍射数据还原所用程序_computing_structure_solutionSHELXTL(Bruker,2000)解析粗结构所用程序_computing_structure_refinementSHELXTL结构精修所用程序_computing_molecul
11、ar_graphicsSHELXTL发表论文作图所用程序_computing_publication_materialSHELXTL发表论文制作数据表格所用程序_refine_special_details结构精修过程中一些细节的说明;RefinementofF2againstALLreflections.TheweightedR-factorwRandgoodnessoffitSarebasedonF2,conventionalR-factorsRarebasedonF,withFsettozerofornegativeF2.ThethresholdexpressionofF22sigma(
12、F2)isusedonlyforcalculatingR-factors(gt)etc.andisnotrelevanttothechoiceofreflectionsforrefinement.R-factorsbasedonF2arestatisticallyabouttwiceaslargeasthosebasedonF,andR-factorsbasedonALLdatawillbeevenlarger.;_refine_ls_structure_factor_coefFsqd基于F2的结构精修_refine_ls_matrix_typefull精修矩阵类型_refine_ls_wei
13、ghting_schemecalc权重方案_refine_ls_weighting_details权重方案表达式calcw=1/s2(Fo2)+(0.05P)2+0.88PwhereP=(Fo2+2Fc2)/3_atom_sites_solution_primarydirect解析粗结构的方法_atom_sites_solution_secondarydifmap进一步解析结构的方法_atom_sites_solution_hydrogensgeom获得氢原子的方法_refine_ls_hydrogen_treatmentmixed结构精修中氢原子的处理方法_refine_ls_extinct
14、ion_methodnone消光校正方案_refine_ls_extinction_coef?消光校正系数_refine_ls_abs_structure_details处理绝对构型方法和参考文献FlackHD(1983),ActaCryst.A39,876-881_refine_ls_abs_structure_Flack10(10)绝对构型参数_refine_ls_number_reflns3110参加结构精修的衍射点数_refine_ls_number_parameters349参加结构精修的参数数目_refine_ls_number_restraints2结构精修中几何限制数目_ref
15、ine_ls_R_factor_all0.0675对全部衍射点的R1值_refine_ls_R_factor_gt0.0593对可观察衍射点的R1值_refine_ls_wR_factor_ref0.1338对全部衍射点的wR2值_refine_ls_wR_factor_gt0.1302对可观察衍射点的wR2值_refine_ls_goodness_of_fit_ref1.012对可观察衍射点的S值_refine_ls_restrained_S_all1.011对全部衍射点的S值_refine_ls_shift/su_max0.000最后精修过程的漂移值_refine_ls_shift/su_
16、mean0.000最后精修过程的平均漂移值loop_结构中各原子坐标,各向同性振动参数,原子占有率等_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_groupC1C1.2011(4)0.4816(5)0.8674(5)0.0472(10)Uani11d.H1H1.22380.55620.84200.057Uiso11calcR.C2C1.2551(4)0.4303(4)0.9917(5)0.0457(10)Uani11d.H2H1.31390.47161.0505
