CIF文件详解.docx

1、CIF文件详解CIF文件详解(2010-06-26 00:03:55) 转载标签： 杂谈分类： 晶体解析 data_NJU_audit_creation_method SHELXL-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_moietyC15 H13 N3 O 化合物的化学式_chemical_formula_sumC15 H13 N3 O_chemical_formula_we

2、ight 251.28 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_sourceC C 0.0033 0.0000International Tables Vol C Tables 4.2.6.8 and 6.1.1.4H H 0.0000 0.0000International Tables Vol C Tables 4.2.6.8 and 6.1.1

3、.4N N 0.0061 0.0000International Tables Vol C Tables 4.2.6.8 and 6.1.1.4O O 0.0106 0.0000International Tables Vol C Tables 4.2.6.8 and 6.1.1.4_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_xyzx, y, zx, -y, z+1/2 晶胞中等效坐标_cell_length_a 12.608(8)

4、晶胞参数_cell_length_b 11.023(7)_cell_length_c 10.044(7)_cell_angle_alpha 90.00_cell_angle_beta 105.94(3)_cell_angle_gamma 90.00_cell_volume 1342.2(15)_cell_formula_units_Z 4_cell_measurement_temperature 291(2) 测量晶胞时的温度_cell_measurement_reflns_used 940 用于确定晶胞的衍射点数_cell_measurement_theta_min 2.50 用于确定晶胞的

5、衍射点的最小值_cell_measurement_theta_max 20.48 用于确定晶胞的衍射点的最大值_exptl_crystal_description block 被测单晶的外观形状_exptl_crystal_colour colourless 被测单晶的外观颜色_exptl_crystal_size_max 0.30 被测单晶的外观尺寸_exptl_crystal_size_mid 0.26_exptl_crystal_size_min 0.24_exptl_crystal_density_meas ? 被测单晶的测量密度_exptl_crystal_density_diffr

6、n 1.244 被测单晶的计算密度_exptl_crystal_density_method not measured 测量单晶密度方法_exptl_crystal_F_000 528 单胞中电子数_exptl_absorpt_coefficient_mu 0.081 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_min 0.98 最小透过率_exptl_absorpt_correction_T_max 0.98 最大透过率_exptl_absorpt_process

7、_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 291(2) 衍射实验时温度_diffrn_radiation_wavelength 0.71073 衍射线波长_diffrn_radiation_type MoKa 衍射光源_diffrn_radiation_source sealed tube X-光管类型_diffrn_radiation_monochromator graphite 单色器类型_diffrn_measurement

8、_device_type Bruker Smart Apex CCD area detector 衍射仪型号_diffrn_measurement_method phi and omega scans 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

9、程中是否有衰减_diffrn_reflns_number 11645 总衍射点数_diffrn_reflns_av_R_equivalents 0.0437 等效点平均标准误差_diffrn_reflns_av_sigmaI/netI 0.0321 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_max 16_diffrn_reflns_limit_k_min -13_diffrn_reflns_limit_k_max 14_diffrn_reflns_limit_l_min -13_diff

10、rn_reflns_limit_l_max 12_diffrn_reflns_theta_min 1.68 结构精修时最小角_diffrn_reflns_theta_max 27.74 结构精修时最大角_reflns_number_total 3110 独立衍射点数_reflns_number_gt 2784 独立衍射点中强度大于2的衍射点数_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

11、 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_deta

12、ils 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 andgoodness of fit S are based on F2, conventional R-factors R are basedon F, with F set to zero for negative F2. The threshold expression ofF2 2sigma(F2) is used only for calculating R-factors(gt) etc. and isnot r

13、elevant to the choice of reflections for refinement. R-factors basedon F2 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_coef Fsqd 基于F2的结构精修_refine_ls_matrix_type full 精修矩阵类型_refine_ls_weighting_scheme calc

14、 权重方案_refine_ls_weighting_details 权重方案表达式calc w=1/s2(Fo2)+(0.05P)2+0.88P where P=(Fo2+2Fc2)/3_atom_sites_solution_primary direct 解析粗结构的方法_atom_sites_solution_secondary difmap 进一步解析结构的方法_atom_sites_solution_hydrogens geom 获得氢原子的方法_refine_ls_hydrogen_treatment mixed 结构精修中氢原子的处理方法_refine_ls_extinction_

15、method none 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Flack H D (1983), Acta Cryst. A39, 876-881_refine_ls_abs_structure_Flack 10(10) 绝对构型参数_refine_ls_number_reflns 3110 参加结构精修的衍射点数_refine_ls_number_parameters 349 参加结构精修的参数数目_refine_ls_number_restraints 2

16、 结构精修中几何限制数目_refine_ls_R_factor_all 0.0675 对全部衍射点的R1值_refine_ls_R_factor_gt 0.0593 对可观察衍射点的R1值_refine_ls_wR_factor_ref 0.1338 对全部衍射点的wR2值_refine_ls_wR_factor_gt 0.1302 对可观察衍射点的wR2值_refine_ls_goodness_of_fit_ref 1.012 对可观察衍射点的S值_refine_ls_restrained_S_all 1.011 对全部衍射点的S值_refine_ls_shift/su_max 0.000

17、最后精修过程的漂移值_refine_ls_shift/su_mean 0.000 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_s

18、ite_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_groupC1 C 1.2011(4) 0.4816(5) 0.8674(5) 0.0472(10) Uani 1 1 d . . .H1 H 1.2238 0.5562 0.8420 0.057 Uiso 1 1 calc R . .C2 C 1.2551(4) 0.4303(4) 0.9917(5) 0.0457(10) Uani 1 1 d . . .H2 H 1.3139 0.4716 1.0505 0.055 Uiso 1 1 calc R . .C

19、3 C 1.2239(4) 0.3174(4) 1.0323(5) 0.0417(9) Uani 1 1 d . . .H3 H 1.2609 0.2838 1.1173 0.050 Uiso 1 1 calc R . .C4 C 1.1362(4) 0.2566(4) 0.9422(4) 0.0418(10) Uani 1 1 d . . .H4 H 1.1148 0.1809 0.9666 0.050 Uiso 1 1 calc R . .C5 C 1.0805(4) 0.3081(5) 0.8167(4) 0.0469(11) Uani 1 1 d . . .H5 H 1.0219 0.

20、2672 0.7571 0.056 Uiso 1 1 calc R . .C6 C 1.1126(3) 0.4217(4) 0.7798(5) 0.0421(9) Uani 1 1 d . . .C7 C 1.0508(3) 0.4875(4) 0.6585(5) 0.0426(10) Uani 1 1 d . . .H7 H 1.0694 0.5672 0.6446 0.051 Uiso 1 1 calc R . .C8 C 0.9646(4) 0.4321(4) 0.5637(5) 0.0436(10) Uani 1 1 d . . .H8 H 0.9451 0.3521 0.5747 0

21、.052 Uiso 1 1 calc R . .C9 C 0.9049(4) 0.5050(4) 0.4446(4) 0.0435(10) Uani 1 1 d . . .H9 H 0.9175 0.5870 0.4333 0.052 Uiso 1 1 calc R . .C10 C 0.6810(4) 0.4686(4) 0.1451(4) 0.0391(9) Uani 1 1 d . . .C11 C 0.5998(4) 0.5425(4) 0.0516(4) 0.0438(10) Uani 1 1 d . . .C12 C 0.5471(3) 0.5017(4) -0.0823(4) 0

22、.0356(8) Uani 1 1 d . . .H12 H 0.5587 0.4233 -0.1093 0.043 Uiso 1 1 calc R . .C13 C 0.4793(4) 0.5778(4) -0.1716(5) 0.0413(9) Uani 1 1 d . . .H13 H 0.4438 0.5497 -0.2599 0.050 Uiso 1 1 calc R . .C14 C 0.5136(4) 0.7372(4) -0.0082(4) 0.0427(9) Uani 1 1 d . . .H14 H 0.5025 0.8165 0.0165 0.051 Uiso 1 1 c

23、alc R . .C15 C 0.5845(3) 0.6620(4) 0.0872(4) 0.0432(10) Uani 1 1 d . . .H15 H 0.6216 0.6914 0.1743 0.052 Uiso 1 1 calc R . .C16 C 0.4052(4) 0.0511(4) -0.2985(4) 0.0424(9) Uani 1 1 d . . .H16 H 0.4482 -0.0181 -0.2728 0.051 Uiso 1 1 calc R . .C17 C 0.3238(3) 0.0544(4) -0.4232(4) 0.0400(9) Uani 1 1 d .

24、 . .H17 H 0.3127 -0.0128 -0.4814 0.048 Uiso 1 1 calc R . .C18 C 0.2588(4) 0.1560(4) -0.4623(5) 0.0455(10) Uani 1 1 d . . .H18 H 0.2039 0.1569 -0.5459 0.055 Uiso 1 1 calc R . .C19 C 0.2761(4) 0.2580(4) -0.3752(4) 0.0417(9) Uani 1 1 d . . .H19 H 0.2328 0.3269 -0.4015 0.050 Uiso 1 1 calc R . .C20 C 0.3

25、577(3) 0.2565(4) -0.2498(4) 0.0356(8) Uani 1 1 d . . .H20 H 0.3689 0.3242 -0.1923 0.043 Uiso 1 1 calc R . .C21 C 0.4226(4) 0.1536(4) -0.2104(4) 0.0462(10) Uani 1 1 d . . .C22 C 0.5026(4) 0.1586(4) -0.0775(5) 0.0462(10) Uani 1 1 d . . .H22 H 0.5019 0.2227 -0.0175 0.055 Uiso 1 1 calc R . .C23 C 0.5807

26、(4) 0.0677(4) -0.0391(4) 0.0433(10) Uani 1 1 d . . .H23 H 0.5931 0.0067 -0.0970 0.052 Uiso 1 1 calc R . .C24 C 0.6411(3) 0.0828(4) 0.1081(4) 0.0398(9) Uani 1 1 d . . .H24 H 0.6423 0.1533 0.1594 0.048 Uiso 1 1 calc R . .C25 C 0.8300(4) -0.1108(5) 0.3489(5) 0.0502(11) Uani 1 1 d . . .C26 C 0.8954(4) -

27、0.0909(4) 0.4904(5) 0.0441(10) Uani 1 1 d . . .C27 C 0.9750(4) -0.0014(4) 0.5288(5) 0.0405(9) Uani 1 1 d . . .H27 H 0.9822 0.0570 0.4650 0.049 Uiso 1 1 calc R . .C28 C 1.0442(4) 0.0012(5) 0.6632(5) 0.0505(11) Uani 1 1 d . . .H28 H 1.0965 0.0623 0.6904 0.061 Uiso 1 1 calc R . .C29 C 0.9555(3) -0.1774

28、(4) 0.7183(4) 0.0421(9) Uani 1 1 d . . .H29 H 0.9483 -0.2360 0.7819 0.051 Uiso 1 1 calc R . .C30 C 0.8865(3) -0.1796(3) 0.5848(4) 0.0337(8) Uani 1 1 d . . .H30 H 0.8341 -0.2407 0.5582 0.040 Uiso 1 1 calc R . .N1 N 0.8334(3) 0.4414(3) 0.3586(4) 0.0397(8) Uani 1 1 d . . .N2 N 0.7663(3) 0.5206(4) 0.2548