cif_的中文解释.doc

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1、data_NJU_audit_creation_methodSHELXL-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_weight251.28化合物的化学式量loop__atom_type_symbol构成化合物的

2、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'0.00330.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''H''H'0.00000.0000'InternationalTablesVolCTables4.2.6.8and6.1.1.4''N''N'0.00610.0000'InternationalTable

3、sVolCTables4.2.6.8and6.1.1.4''O''O'0.01060.0000'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_a12.608(8)晶胞参数_cell_length_b11.023(7)_cell

4、_length_c10.044(7)_cell_angle_alpha90.00_cell_angle_beta105.94(3)_cell_angle_gamma90.00_cell_volume1342.2(15)_cell_formula_units_Z4_cell_measurement_temperature291(2)测量晶胞时的温度_cell_measurement_reflns_used940用于确定晶胞的衍射点数_cell_measurement_theta_min2.50用于确定晶胞的衍射点的最小θ值_cell_measurement_th

5、eta_max20.48用于确定晶胞的衍射点的最大θ值_exptl_crystal_descriptionblock被测单晶的外观形状_exptl_crystal_colourcolourless被测单晶的外观颜色_exptl_crystal_size_max0.30被测单晶的外观尺寸_exptl_crystal_size_mid0.26_exptl_crystal_size_min0.24_exptl_crystal_density_meas?被测单晶的测量密度_exptl_crystal_density_diffrn1.244被测单晶的计算密度_exptl

6、_crystal_density_method'notmeasured'测量单晶密度方法_exptl_crystal_F_000528单胞中电子数_exptl_absorpt_coefficient_mu0.081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_min0.98最小透过率_exptl_absorpt_correction_T_max0.98最大透过率_exptl_absorpt_process_details'SADABS;

7、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_temperature291(2)衍射实验时温度_diffrn_radiation_wavelength0.71073衍射线波长λ_diffrn_radiation_type'MoKa'衍射光源_diffrn_radiation_source'sealedtube'X-光管类型_diffrn_radiation_monochromator'graphite'单色器类型_diffrn_measurement_devi

8、ce_type'BrukerSmart