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1、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(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 C6 H6 Fe K3 O15 _che
2、mical_formula_sum C6 H6 Fe K3 O15 _chemical_formula_weight 491.26 化合物的化学式量 2 loop_ _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 4.2.6.8 and 6.1.1.4 H H
3、0.0000 0.0000 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 O O 0.0106 0.0060 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 Fe Fe 0.3463 0.8444 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 K K 0.2009 0.2494 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 _symmetry_cell
4、_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
5、.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值 _cell_measurement_theta_max 28.00 用于确定晶胞的衍射点的最大值 _exptl_
6、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
7、 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
8、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 5_diffrn_radiation_type MoKa 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
9、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_sigm
10、aI/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 结构精修时最小角 19a_diffrn_reflns_theta_max 26.00 结构精修时最大
11、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2的衍射点数 22_reflns_threshold_expression 2sigma(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_s
12、olution 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; Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for ref
