晶体表填写说明

1、WORD格式整理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)化合物的俗名化合物的熔点化合物的化学式1化合物的化学式量25_chemical_name_common_chemical_melting_point_chemical_formula_moietyC6 H6 Fe K3

2、 O15_chemical_formula_sumC6 H6 Fe K3 O15_chemical_formula_weight 491.26 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_sourceC C0.00330.0016International Tables Vol C Tables 4.2.6.8 and 6.1.1.4H H0.00000.0000Intern

3、ational Tables Vol C Tables 4.2.6.8 and 6.1.1.4O O0.01060.0060International Tables Vol C Tables 4.2.6.8 and 6.1.1.4Fe Fe 0.34630.8444International Tables Vol C Tables 4.2.6.8 and 6.1.1.4K K0.20090.2494International Tables Vol C Tables 4.2.6.8 and 6.1.1.4_symmetry_cell_setting Monoclinic晶系名称6_symmetr

4、y_space_group_name_H-MP2/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, -zx, -y-1/2, z-1/2_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

5、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0值_cell_measurement_theta_max28.00用于确定晶胞的衍射点的最大。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

6、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_methodnot measured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

7、线性吸收系数18_exptl_absorpt_correction_typemulti-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实验细节描述_exptl_special_details5_diffrn_ambient_temperature273(2)衍射实验温度_diffrn_radiation_wavelength0.71073

8、X射线波长入5_diffrn_radiation_typeMoKa衍射光源种类_diffrn_radiation_sourcesealed tubeX光管类型_diffrn_radiation_monochromatorgraphite单色器类型_diffrn_measurement_device_typeBruker Smart Aepex CCD衍射仪型号_diffrn_measurement_methodphi 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_cou

9、nt?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20adiffrn_reflns_av_R_equivalents0.0370diffrn reflns av sigmal/netl0.0481diffrn_reflns_limit_h_min-9diffrn_reflns_limit_h_max7diffrn_reflns_limit_k_min-24diffrn_reflns_limit_k_max23diffrn_reflns_limit_l_min-9dif

10、frn_reflns_limit_l_max12diffrn_reflns_theta_min2.05diffrn_reflns_theta_max26.00reflns_number_total2995reflns_number_gt2227reflns_threshold_expression2sigma(I)等效点平均标准偏差20b平均背景强度与平均衍射强度之比最小与最大衍射指标范围结构精修时最小0角19a结构精修时最大0角19b独立衍射点数21独立衍射点中强度大于2 b的衍射点数22收集衍射数据所用程序精修晶胞参数所用程序衍射数据还原所用程序解析粗结构所用程序结构精修所用程序发表论文作

11、图所用程序发表论文制作数据表格所用程序_computing_data_collection SMART, (Bruker, 2000) _computing_cell_refinementSMART_computing_data_reduction SAINT (Bruker, 2000) _computing_structure_solution SHELXTL (Bruker, 2000) _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_

12、material SHELXTL_refine_special_details结构精修过程中一些细节的说明；Refinement of FA2A against ALL reflections. The weighted R-factor wR and goodness of fit S are based on 5人2人，conventional R-factors R are based on F, with F set to zero for negative FA2A. The threshold expression of FA2A 2sigma(FA2A) is used only

13、 for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on fa2A 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_factor_coefFsqd基于F2的结构精修_refine_ls_matri

14、x_typefull精修矩阵类型_refine_ls_weighting_schemecalc权重力条_refine_ls_weighting_details权重方荣表达式calc w=1/sA2A(FoA2A)+(0.0546P)A2A where P=(FoA2A+2FcA2A)/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_treatm

15、entmixed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_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对可观察行r射点的

16、 ri值25a_refine_ls_wR_factor_ref0.1071对全部衍射点的 wR2值26b_refine_ls_wR_factor_gt0.1036对可观察行T射点的 wR2值25b_refine_ls_goodness_of_fit_ref1.058对可观察行r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

17、_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_multiplicityatom site calc flagatom site refinement flags _ w_atom_site_disorder_assembly_atom_site_disorder_groupC1 C 0.2152(5)

18、0.44531(17) 0.5109(4) 0.0230 Uani 1 1 d .C2 C 0.0285(5) 0.41233(17) 0.5021(4) 0.0220(7) Uani 1 1 d .H15A H 0.623(7) 0.346(3) 0.607(6) 0.054 Uiso 1 1 d .H15B H 0.534(7) 0.301(3) 0.514(5) 0.054 Uiso 1 1 d .loop_原子各向异性振动参数(又叫热参数或各向异性温度因子)_atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_

19、atom_site_aniso_U_33_atom_site_aniso_U_23_atom_site_aniso_U_13_atom_site_aniso_U_12C1 0.0215(16) 0.0225(18) 0.0283(19) -0.0027(15) 0.0125(15) 0.0034(14)C2 0.0222(17) 0.0236(18) 0.0228(18) -0.0045(14) 0.0107(15) 0.0004(14)O14 0.0412(17) 0.0393(17) 0.0350(17) 0.0057(13) 0.0129(14) 0.0022(14)专业资料值得拥有O1

20、5 0.0431(18) 0.0438(18) 0.0475(19) 0.0163(16) 0.0130(15)-0.0041(15)_geom_special_details分子几何中需要说明的问题分子中原子间键角列表氢键列表5All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimati

21、on of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.loop_分子中原子间键长列表_geom_bond_atom_site_label_1_ge

22、om_bond_atom_site_label_2_geom_bond_distance_geom_bond_site_symmetry_2_geom_bond_publ_flagC1 O2 1.220(4) . ?C1 O1 1.293(4) . ?O15 H15A 0.86(6) . ?O15 H15B 0.91(6) . ?loop_geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_geom_angle_site_symmetry_1 _

23、geom_angle_site_symmetry_3 _geom_angle_publ_flagO2 C1 O1 126.4(3) . . ?O2 C1 C2 121.0(3) . . ?K1 O15 H15B 128(3) . . ?H15A O15 H15B 99(5) . . ?loop_geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA_geom_hbond_dist

24、ance_DA_geom_hbond_angle_DHA_geom_hbond_site_symmetry_AO13 H13C O110.82(6) 2.47(6) 3.215(4) 153(5) 1_655O14 H14A O6 0.80(5) 2.15(5) 2.798(5) 138(5) 1_455diffrn_measured_fraction_theta_max 0.999diffrn_reflns_theta_full26.00diffrn_measured_fraction_theta_full0.999refine_diff_density_max0.394refine_diff_density_min -0.671refine_diff_density_rms0.098对于最大衍射角0衍射数据收集完备率在结构精修中使用的最大衍射角0整个衍射数据的完备率差值傅立叶图中最大残余电子密度峰值27a差值傅立叶图中最小残余电子密度谷值27b差值傅立叶图