晶体表填写说明.doc

CIF文件填写说明data_CIF文件填写示例〔标题_audit_creation_method SHELXL-97 产生CIF的程序名称_chemical_name_systematic 化合物的系统命名; catena---bis-aqua-iron-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 'C6 H6 Fe K3 O15' _chemical_formula_sum 'C6 H6 Fe K3 O15' _chemical_formula_weight 491.26 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' 0.0033 0.0016 'International Tables Vol C Tables .8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables .8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables .8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables .8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables .8 and 6.1.1.4' _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' _cell_length_a 7.7521<6> 晶胞参数8_cell_length_b 19.9071<15> 9_cell_length_c 10.3352<8> 10_cell_angle_alpha 90.00 11_cell_angle_beta 107.7170<10> 12_cell_angle_gamma 90.00 13_cell_volume 1519.3<2> 晶胞体积14_cell_formula_units_Z 4 晶胞包含的分子数 15_cell_measurement_temperature 273<2> 测量晶胞时的温度4_cell_measurement_reflns_used 4257 用于确定晶胞的衍射点数_cell_measurement_theta_min 2.76 用于确定晶胞的衍射点的最小θ值_cell_measurement_theta_max 28.00 用于确定晶胞的衍射点的最大θ值_exptl_crystal_description block 被测单晶样品的外观形状_exptl_crystal_colour colourless 被测单晶样品的外观颜色_exptl_crystal_size_max 0.30 被测单晶样品的外观尺寸3_exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? 被测单晶样品的测量密度_exptl_crystal_density_diffrn 2.148 被测单晶样品的计算密度16_exptl_crystal_density_method 'not measured' 测量单晶样品密度方法_exptl_crystal_F_000 980 单胞中电子数17_exptl_absorpt_coefficient_mu 1.896 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_min 0.59 最小透过率_exptl_absorpt_correction_T_max 0.66 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_temperature 273<2> 衍射实验温度_diffrn_radiation_wavelength 0.71073 X射线波长λ 5_diffrn_radiation_type 'MoK\a' 衍射光源种类_diffrn_radiation_source 'sealed tube' X光管类型_diffrn_radiation_monochromator 'graphite' 单色器类型_diffrn_measurement_device_type 'Bruker Smart Aepex CCD' 衍射仪型号_diffrn_measurement_method 'phi and omega scans' 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_number 8209 衍射实验中收集的总衍射点数20a_diffrn_reflns_av_R_equivalents 0.0370 等效点平均标准偏差20b_diffrn_reflns_av_sigmaI/netI 0.0481 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_max 7 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.05 结构精修时最小θ角19a_diffrn_reflns_theta_max 26.00 结构精修时最大θ角19b_reflns_number_total 2995 独立衍射点数21_reflns_number_gt 2227 独立衍射点中强度大于2σ的衍射点数 22_reflns_threshold_expression >2sigma _computing_data_collection 'SMART, ' 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 ' 衍射数据还原所用程序_computing_structure_solution 'SHELXTL ' 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; 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 is used only for calculating R-factors 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_f。