CIF文件详解.docx
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CIF文件详解
CIF文件详解
(2010-06-2600:
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_moiety
'C15H13N3O' 化合物的化学式
_chemical_formula_sum
'C15H13N3O'
_chemical_formula_weight 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_source
'C' 'C' 0.0033 0.0000
'InternationalTablesVolCTables4.2.6.8and6.1.1.4'
'H' 'H' 0.0000 0.0000
'InternationalTablesVolCTables4.2.6.8and6.1.1.4'
'N' 'N' 0.0061 0.0000
'InternationalTablesVolCTables4.2.6.8and6.1.1.4'
'O' 'O' 0.0106 0.0000
'InternationalTablesVolCTables4.2.6.8and6.1.1.4'
_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_xyz
'x,y,z'
'x,-y,z+1/2' 晶胞中等效坐标
_cell_length_a 12.608(8) 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 用于确定晶胞的衍射点的最小θ值
_cell_measurement_theta_max 20.48 用于确定晶胞的衍射点的最大θ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_diffrn 1.244 被测单晶的计算密度
_exptl_crystal_density_method 'notmeasured'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_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λ
_diffrn_radiation_type 'MoK\a' 衍射光源
_diffrn_radiation_source 'sealedtube' X-光管类型
_diffrn_radiation_monochromator 'graphite' 单色器类型
_diffrn_measurement_device_type 'BrukerSmartApexCCDareadetector'衍射仪型号
_diffrn_measurement_method 'phiandomegascans'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
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 1.68 结构精修时最小θ角
_diffrn_reflns_theta_max 27.74 结构精修时最大θ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2σ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' 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-factorwRand
goodnessoffitSarebasedonF^2^,conventionalR-factorsRarebased
onF,withFsettozerofornegativeF^2^.Thethresholdexpressionof
F^2^>2sigma(F^2^)isusedonlyforcalculatingR-factors(gt)etc.andis
notrelevanttothechoiceofreflectionsforrefinement. R-factorsbased
onF^2^arestatisticallyabouttwiceaslargeasthosebasedonF,andR-
factorsbasedonALLdatawillbeevenlarger.
;
_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 权重方案
_refine_ls_weighting_details 权重方案表达式
'calcw=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.88P]whereP=(Fo^2^+2Fc^2^)/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_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
'FlackHD(1983),ActaCryst.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 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 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_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1C1.2011(4)0.4816(5)0.8674(5)0.0472(10)Uani11d...
H1H1.22380.55620.84200.057Uiso11calcR..
C2C1.2551(4)0.4303(4)0.9917(5)0.0457(10)Uani11d...
H2H1.31390.47161.05050.055Uiso11calcR..
C3C1.2239(4)0.3174(4)1.0323(5)0.0417(9)Uani11d...
H3H1.26090.28381.11730.050Uiso11calcR..
C4C1.1362(4)0.2566(4)0.9422(4)0.0418(10)Uani11d...
H4H1.11480.18090.96660.050Uiso11calcR..
C5C1.0805(4)0.3081(5)0.8167(4)0.0469(11)Uani11d...
H5H1.02190.26720.75710.056Uiso11calcR..
C6C1.1126(3)0.4217(4)0.7798(5)0.0421(9)Uani11d...
C7C1.0508(3)0.4875(4)0.6585(5)0.0426(10)Uani11d...
H7H1.06940.56720.64460.051Uiso11calcR..
C8C0.9646(4)0.4321(4)0.5637(5)0.0436(10)Uani11d...
H8H0.94510.35210.57470.052Uiso11calcR..
C9C0.9049(4)0.5050(4)0.4446(4)0.0435(10)Uani11d...
H9H0.91750.58700.43330.052Uiso11calcR..
C10C0.6810(4)0.4686(4)0.1451(4)0.0391(9)Uani11d...
C11C0.5998(4)0.5425(4)0.0516(4)0.0438(10)Uani11d...
C12C0.5471(3)0.5017(4)-0.0823(4)0.0356(8)Uani11d...
H12H0.55870.4233-0.10930.043Uiso11calcR..
C13C0.4793(4)0.5778(4)-0.1716(5)0.0413(9)Uani11d...
H13H0.44380.5497-0.25990.050Uiso11calcR..
C14C0.5136(4)0.7372(4)-0.0082(4)0.0427(9)Uani11d...
H14H0.50250.81650.01650.051Uiso11calcR..
C15C0.5845(3)0.6620(4)0.0872(4)0.0432(10)Uani11d...
H15H0.62160.69140.17430.052Uiso11calcR..
C16C0.4052(4)0.0511(4)-0.2985(4)0.0424(9)Uani11d...
H16H0.4482-0.0181-0.27280.051Uiso11calcR..
C17C0.3238(3)0.0544(4)-0.4232(4)0.0400(9)Uani11d...
H17H0.3127-0.0128-0.48140.048Uiso11calcR..
C18C0.2588(4)0.1560(4)-0.4623(5)0.0455(10)Uani11d...
H18H0.20390.1569-0.54590.055Uiso11calcR..
C19C0.2761(4)0.2580(4)-0.3752(4)0.0417(9)Uani11d...
H19H0.23280.3269-0.40150.050Uiso11calcR..
C20C0.3577(3)0.2565(4)-0.2498(4)0.0356(8)Uani11d...
H20H0.36890.3242-0.19230.043Uiso11calcR..
C21C0.4226(4)0.1536(4)-0.2104(4)0.0462(10)Uani11d...
C22C0.5026(4)0.1586(4)-0.0775(5)0.0462(10)Uani11d...
H22H0.50190.2227-0.01750.055Uiso11calcR..
C23C0.5807(4)0.0677(4)-0.0391(4)0.0433(10)Uani11d...
H23H0.59310.0067-0.09700.052Uiso11calcR..
C24C0.6411(3)0.0828(4)0.1081(4)0.0398(9)Uani11d...
H24H0.64230.15330.15940.048Uiso11calcR..
C25C0.8300(4)-0.1108(5)0.3489(5)0.0502(11)Uani11d...
C26C0.8954(4)-0.0909(4)0.4904(5)0.0441(10)Uani11d...
C27C0.9750(4)-0.0014(4)0.5288(5)0.0405(9)Uani11d...
H27H0.98220.05700.46500.049Uiso11calcR..
C28C1.0442(4)0.0012(5)0.6632(5)0.0505(11)Uani11d...
H28H1.09650.06230.69040.061Uiso11calcR..
C29C0.9555(3)-0.1774(4)0.7183(4)0.0421(9)Uani11d...
H29H0.9483-0.23600.78190.051Uiso11calcR..
C30C0.8865(3)-0.1796(3)0.5848(4)0.0337(8)Uani11d...
H30H0.8341-0.24070.55820.040Uiso11calcR..
N1N0.8334(3)0.4414(3)0.3586(4)0.0397(8)Uani11d...
N2N0.7663(3)0.5206(4)0.2548