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[求助]
MAPbI3立方相cif文件求助 已有1人参与
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有没有大佬能分享一下MAPbI3立方相cif文件，我在一个纯做实验的组里做计算，太难了！！！ 发自小木虫Android客户端 |
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wangyikeco
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data_7218931 loop_ _publ_author_name 'Dang, Yangyang' 'Liu, Yang' 'Sun, Youxuan' 'Yuan, Dongsheng' 'Liu, Xiaolong' 'Lu, Weiqun' 'Liu, Guangfeng' 'Xia, Haibing' 'Tao, Xutang' _publ_section_title ; Bulk crystal growth of hybrid perovskite material CH3NH3PbI3 ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 665 _journal_paper_doi 10.1039/C4CE02106A _journal_volume 17 _journal_year 2015 _chemical_formula_sum 'C H6 I3 N Pb' _chemical_formula_weight 619.96 _chemical_name_systematic ; ? ; _space_group_IT_number 108 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I 4 -2c' _symmetry_space_group_name_H-M 'I 4 c m' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.896(3) _cell_length_b 8.896(3) _cell_length_c 12.637(4) _cell_measurement_reflns_used 2372 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.64 _cell_measurement_theta_min 3.22 _cell_volume 1000.1(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0339 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 5293 _diffrn_reflns_theta_full 27.64 _diffrn_reflns_theta_max 27.64 _diffrn_reflns_theta_min 3.22 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 26.049 _exptl_absorpt_correction_T_max 0.3558 _exptl_absorpt_correction_T_min 0.2629 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour black _exptl_crystal_density_diffrn 4.118 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 3.531 _refine_diff_density_min -4.065 _refine_diff_density_rms 0.456 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.44(7) _refine_ls_extinction_coef 0.0024(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.223 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 631 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.222 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0644 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+174.1814P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1468 _refine_ls_wR_factor_ref 0.1494 _reflns_number_gt 555 _reflns_number_total 631 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c4ce02106a2.cif _cod_data_source_block MAPbI3-tetragonal _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius Adding full bibliography for 7218931.cif. ; _cod_original_cell_volume 1000.0(6) _cod_original_sg_symbol_H-M I4cm _cod_database_code 7218931 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, z+1/2' 'x, -y, z+1/2' 'y, x, z+1/2' '-y, -x, z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, z+1' 'x+1/2, -y+1/2, z+1' 'y+1/2, x+1/2, z+1' '-y+1/2, -x+1/2, z+1' loop_ _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 Pb01 Pb 0.0000 0.0000 0.1274 0.0328(5) Uani 1 4 d S I002 I 0.0000 0.0000 -0.1226(8) 0.112(2) Uani 1 4 d S I003 I 0.2769(4) 0.2231(4) 0.1311(8) 0.104(2) Uani 1 2 d S N1 N 0.448(4) 0.948(4) 0.848(3) 0.063(15) Uani 0.50 2 d SP C1 C 0.448(4) 0.948(4) 0.848(3) 0.063(15) Uani 0.50 2 d SP loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb01 0.0318(6) 0.0318(6) 0.0347(8) 0.000 0.000 0.000 I002 0.156(3) 0.156(3) 0.0246(15) 0.000 0.000 0.000 I003 0.0805(18) 0.0805(18) 0.150(4) 0.055(3) -0.055(3) -0.053(2) N1 0.07(2) 0.07(2) 0.05(2) 0.016(15) 0.016(15) 0.05(2) C1 0.07(2) 0.07(2) 0.05(2) 0.016(15) 0.016(15) 0.05(2) loop_ _atom_type_symbol _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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 _geom_angle_site_symmetry_3 I002 Pb01 I002 180.0 . 5 I002 Pb01 I003 90.83(19) . . I002 Pb01 I003 89.17(19) 5 . I002 Pb01 I003 90.83(19) . 2 I002 Pb01 I003 89.17(19) 5 2 I003 Pb01 I003 178.3(4) . 2 I002 Pb01 I003 90.83(19) . 4 I002 Pb01 I003 89.17(19) 5 4 I003 Pb01 I003 89.988(6) . 4 I003 Pb01 I003 89.988(6) 2 4 I002 Pb01 I003 90.83(19) . 3 I002 Pb01 I003 89.17(19) 5 3 I003 Pb01 I003 89.988(6) . 3 I003 Pb01 I003 89.988(6) 2 3 I003 Pb01 I003 178.3(4) 4 3 Pb01 I002 Pb01 180.0 . 5_554 Pb01 I003 Pb01 167.60(15) 13_554 . C1 N1 N1 0(4) 2_675 2_675 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pb01 I002 3.159(11) . Pb01 I002 3.159(11) 5 Pb01 I003 3.1637(11) . Pb01 I003 3.1637(11) 2 Pb01 I003 3.1637(11) 4 Pb01 I003 3.1637(11) 3 I002 Pb01 3.159(11) 5_554 I003 Pb01 3.1637(11) 13_554 N1 C1 1.32(10) 2_675 N1 N1 1.32(10) 2_675 |
2楼2021-12-15 01:15:23