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WORD格式整理专业资料值得拥有CIF文件填写说明data_CIF文件填写示例（标题）_audit_creation_methodSHELXL-97产生CIF的程序名称_chemical_name_systematic化合物的系统命名;catena-(bis(m8-Oxalato)-(m3-oxalato)-bis(m2-aqua)-aqua-iron(iii)-tripotassium);_chemical_name_common化合物的俗名_chemical_melting_point化合物的熔点_chemical_formula_moiety化合物的化学式1'C6H6FeK3O15'_chemical_formula_sum'C6H6FeK3O15'_chemical_formula_weight491.26化合物的化学式量2loop__atom_type_symbol原子散射因子参数数据来源_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source'C''C'0.00330.0016'InternationalTablesVolCTables4.2.6.8and6.1.1.4''H''H'0.00000.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''O''O'0.01060.0060'InternationalTablesVolCTables4.2.6.8and6.1.1.4''Fe''Fe'0.34630.8444'InternationalTablesVolCTables4.2.6.8and6.1.1.4''K''K'0.20090.2494'InternationalTablesVolCTables4.2.6.8and6.1.1.4'_symmetry_cell_setting'Monoclinic'晶系名称6_symmetry_space_group_name_H-M'P2(1)/c'空间群名称7loop__symmetry_equiv_pos_as_xyz晶胞中等效坐标'x,y,z''-x,y+1/2,-z+1/2''-x,-y,-z''x,-y-1/2,z-1/2'WORD格式整理专业资料值得拥有_cell_length_a7.7521(6)晶胞参数8_cell_length_b19.9071(15)9_cell_length_c10.3352(8)10_cell_angle_alpha90.0011_cell_angle_beta107.7170(10)12_cell_angle_gamma90.0013_cell_volume1519.3(2)晶胞体积14_cell_formula_units_Z4晶胞包含的分子数15_cell_measurement_temperature273(2)测量晶胞时的温度4_cell_measurement_reflns_used4257用于确定晶胞的衍射点数_cell_measurement_theta_min2.76用于确定晶胞的衍射点的最小θ值_cell_measurement_theta_max28.00用于确定晶胞的衍射点的最大θ值_exptl_crystal_descriptionblock被测单晶样品的外观形状_exptl_crystal_colourcolourless被测单晶样品的外观颜色_exptl_crystal_size_max0.30被测单晶样品的外观尺寸3_exptl_crystal_size_mid0.24_exptl_crystal_size_min0.22_exptl_crystal_density_meas?被测单晶样品的测量密度_exptl_crystal_density_diffrn2.148被测单晶样品的计算密度16_exptl_crystal_density_method'notmeasured'测量单晶样品密度方法_exptl_crystal_F_000980单胞中电子数17_exptl_absorpt_coefficient_mu1.896单胞的线性吸收系数18_exptl_absorpt_correction_type'multi-scan'吸收校正方法_exptl_absorpt_correction_T_min0.59最小透过率_exptl_absorpt_correction_T_max0.66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_temperature273(2)衍射实验温度_diffrn_radiation_wavelength0.71073X射线波长λ5_diffrn_radiation_type'MoK\a'衍射光源种类_diffrn_radiation_source'sealedtube'X光管类型_diffrn_radiation_monochromator'graphite'单色器类型_diffrn_measurement_device_type'BrukerSmartAepexCCD'衍射仪型号_diffrn_measurement_method'phiandomegascans'收集衍射数据的扫描方式_diffrn_standards_number?设置标准衍射点数_diffrn_standards_interval_count?标准衍射测量的间隔_diffrn_standards_decay_%?测量过程中衍射强度衰减百分率_diffrn_reflns_number8209衍射实验中收集的总衍射点数20aWORD格式整理专业资料值得拥有_diffrn_reflns_av_R_equivalents0.0370等效点平均标准偏差20b_diffrn_reflns_av_sigmaI/netI0.0481平均背景强度与平均衍射强度之比_diffrn_reflns_limit_h_min-9最小与最大衍射指标范围_diffrn_reflns_limit_h_max7_diffrn_reflns_limit_k_min-24_diffrn_reflns_limit_k_max23_diffrn_reflns_limit_l_min-9_diffrn_reflns_limit_l_max12_diffrn_reflns_theta_min2.05结构精修时最小θ角19a_diffrn_reflns_theta_max26.00结构精修时最大θ角19b_reflns_number_total2995独立衍射点数21_reflns_number_gt2227独立衍射点中强度大于2σ的衍射点数22_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^)+(0.0546P)^2^]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WORD格式整理专业资料值得拥有_refine_ls_number_reflns2995参加结构精修的衍射点数23a_refine_ls_number_parameters244参加结构精修的参数数目23c_refine_ls_number_restraints0结构精修中几何限制数目23b_refine_ls_R_factor_all0.0641对全部衍射点的R1值26a_refine_ls_R_factor_gt0.0475对可观察衍射点的R1值25a_refine_ls_wR_factor_ref0.1071对全部衍射点的wR2值26b_refine_ls_wR_factor_gt0.1036对可观察衍射点的wR2值25b_refine_ls_goodness_of_fit_ref1.058对可观察衍射点的S值24_refine_ls_restrained_S_all1.058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_refinemen