CIF文件详解

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_moiety'C15H13N3O'化合物的化学式_chemical_formula_sum'C15H13N3O'_chemical_formula_weight251.28化合物的化学式量loop__atom_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_source'C''C'0.00330.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''H''H'0.00000.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''N''N'0.00610.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''O''O'0.01060.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4'_symmetry_cell_setting'Triclinic'晶系名称_symmetry_space_group_name_H-M'Pc'空间群名称loop__symmetry_equiv_pos_as_xyz'x,y,z''x,-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_angle_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θ值_cell_measurement_theta_max20.48用于确定晶胞的衍射点的最大θ值_exptl_crystal_descriptionblock被测单晶的外观形状_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_method'notmeasured'测量单晶密度方法_exptl_crystal_F_000528单胞中电子数_exptl_absorpt_coefficient_mu0.081单胞的线性吸收系数_exptl_absorpt_correction_type'multi-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_details'SADABS;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_radiation_wavelength0.71073衍射线波长λ_diffrn_radiation_type'MoK\a'衍射光源_diffrn_radiation_source'sealedtube'X-光管类型_diffrn_radiation_monochromator'graphite'单色器类型_diffrn_measurement_device_type'BrukerSmartApexCCDareadetector'衍射仪型号_diffrn_measurement_method'phiandomegascans'收集衍射数据的方式_diffrn_detector_area_resol_mean?_diffrn_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_min-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θ角_diffrn_reflns_theta_max27.74结构精修时最大θ角_reflns_number_total3110独立衍射点数_reflns_number_gt2784独立衍射点中强度大于2σ的衍射点数_reflns_threshold_expression2sigma(I)_computing_data_collection'SMART(Bruker,2000)'收集衍射数据所用程序_computing_cell_refinement'SMART'精修晶胞参数所用程序_computing_data_reduction'SAINT(Bruker,2000)'衍射数据还原所用程序_computing_structure_solution'SHELXTL(Bruker,2000)'解析粗结构所用程序_computing_structure_refinement'SHELXTL'结构精修所用程序_computing_molecular_graphics'SHELXTL'发表论文作图所用程序_computing_publication_material'SHELXTL'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;RefinementofF^2^againstALLreflections.TheweightedR-factorwRandgoodnessoffitSarebasedonF^2^,conventionalR-factorsRarebasedonF,withFsettozerofornegativeF^2^.ThethresholdexpressionofF^2^2sigma(F^2^)isusedonlyforcalculatingR-factors(gt)etc.andisnotrelevanttothechoiceofreflectionsforrefinement.R-factorsbasedonF^2^arestatisticallyabouttwiceaslargeasthosebasedonF,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_weighting_schemecalc权重方案_refine_ls_weighting_details权重方案表达式'calcw=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.88P]whereP=(Fo^2^+2Fc^2^)/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_extinction_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_refine_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_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...H1H1.2