#------------------------------------------------------------------------------ #$Date: 2014-07-12 07:06:18 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/54/7015449.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7015449 loop_ _publ_author_name 'Takahashi, Yukari' 'Obara, Rena' 'Lin, Zheng-Zhong' 'Takahashi, Yukihiro' 'Naito, Toshio' 'Inabe, Tamotsu' 'Ishibashi, Shoji' 'Terakura, Kiyoyuki' _publ_section_title ; Charge-transport in tin-iodide perovskite CH(3)NH(3)SnI(3): origin of high conductivity. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 5563 _journal_page_last 5568 _journal_volume 40 _journal_year 2011 _chemical_formula_moiety 'C H6 I3 N Sn ' _chemical_formula_sum 'C H6 I3 N Sn' _chemical_formula_weight 531.47 _space_group_IT_number 140 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 140 _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 8.7271(8) _cell_length_b 8.7271(8) _cell_length_c 12.5022(15) _cell_measurement_reflns_used 7424 _cell_measurement_temperature 140.1 _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 3.3 _cell_volume 952.20(17) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_publication_material 'CrystalStructure 3.8' _computing_structure_refinement CRYSTALS _computing_structure_solution SHELXS97 _diffrn_ambient_temperature 140 _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.064 _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 4078 _diffrn_reflns_theta_full 27.43 _diffrn_reflns_theta_max 27.43 _exptl_absorpt_coefficient_mu 12.327 _exptl_absorpt_correction_T_max 0.292 _exptl_absorpt_correction_T_min 0.162 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 912.00 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 2.60 _refine_diff_density_min -2.97 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_hydrogen_treatment 'not included' _refine_ls_number_parameters 9 _refine_ls_number_reflns 292 _refine_ls_R_factor_gt 0.0573 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[0.0200Fo^2^ + 1.5000?(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.2681 _reflns_number_gt 283 _reflns_number_total 292 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file c0dt01601b.txt _[local]_cod_data_source_block '_SnI_tetragonal' _[local]_cod_chemical_formula_sum_orig 'C H6 I3 N Sn ' _cod_database_code 7015449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X,+Z 3 -X,-Y,+Z 4 +Y,-X,+Z 5 -X,+Y,1/2+Z 6 +Y,+X,1/2+Z 7 +X,-Y,1/2+Z 8 -Y,-X,1/2+Z 9 -X,-Y,-Z 10 +Y,-X,-Z 11 +X,+Y,-Z 12 -Y,+X,-Z 13 +X,-Y,1/2-Z 14 -Y,-X,1/2-Z 15 -X,+Y,1/2-Z 16 +Y,+X,1/2-Z 17 1/2+X,1/2+Y,1/2+Z 18 1/2-Y,1/2+X,1/2+Z 19 1/2-X,1/2-Y,1/2+Z 20 1/2+Y,1/2-X,1/2+Z 21 1/2-X,1/2+Y,+Z 22 1/2+Y,1/2+X,+Z 23 1/2+X,1/2-Y,+Z 24 1/2-Y,1/2-X,+Z 25 1/2-X,1/2-Y,1/2-Z 26 1/2+Y,1/2-X,1/2-Z 27 1/2+X,1/2+Y,1/2-Z 28 1/2-Y,1/2+X,1/2-Z 29 1/2+X,1/2-Y,-Z 30 1/2-Y,1/2-X,-Z 31 1/2-X,1/2+Y,-Z 32 1/2+Y,1/2+X,-Z 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 _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.2910(2) 0.2090(2) 0.0000 0.0357(6) Uani 1.00 4 d S . . I(2) I 0.0000 0.0000 0.2500 0.0240(6) Uani 1.00 8 d S . . Sn(1) Sn 0.0000 0.0000 0.0000 0.0146(6) Uani 1.00 8 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0338(11) 0.0338(11) 0.0394(13) -0.0219(8) 0.0000 0.0000 I(2) 0.0307(12) 0.0307(12) 0.0104(15) 0.0000 0.0000 0.0000 Sn(1) 0.0140(11) 0.0140(11) 0.0158(16) 0.0000 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Sn Sn -0.654 1.425 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; I I -0.474 1.812 ; International Tables for Crystallography (1992, 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_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Sn(1) I(1) Sn(1) 161.35(6) yes . . 21_555 Sn(1) I(2) Sn(1) 180.0000 yes . . 5_555 I(1) Sn(1) I(1) 90.00(4) yes . . 2_555 I(1) Sn(1) I(1) 180.00(4) yes . . 3_555 I(1) Sn(1) I(1) 90.00(4) yes . . 4_555 I(1) Sn(1) I(2) 90.0000 yes . . . I(1) Sn(1) I(2) 90.0000 yes . . 5_554 I(1) Sn(1) I(1) 90.00(4) yes 2_555 . 3_555 I(1) Sn(1) I(1) 180.00(4) yes 2_555 . 4_555 I(1) Sn(1) I(2) 90.0000 yes 2_555 . . I(1) Sn(1) I(2) 90.0000 yes 2_555 . 5_554 I(1) Sn(1) I(1) 90.00(4) yes 3_555 . 4_555 I(1) Sn(1) I(2) 90.0000 yes 3_555 . . I(1) Sn(1) I(2) 90.0000 yes 3_555 . 5_554 I(1) Sn(1) I(2) 90.0000 yes 4_555 . . I(1) Sn(1) I(2) 90.0000 yes 4_555 . 5_554 I(2) Sn(1) I(2) 180.0000 yes . . 5_554 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 I(1) Sn(1) 3.1268(18) yes . . I(1) Sn(1) 3.1268(18) yes . 21_555 I(2) Sn(1) 3.1256 yes . . I(2) Sn(1) 3.1256 yes . 5_555 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Sn(1) I(1) Sn(1) I(2) 90.0 ? . . 21_555 21_555 Sn(1) I(1) Sn(1) I(2) -90.0 ? 21_555 . . . Sn(1) I(1) Sn(1) I(2) 90.0 ? 21_555 . . 5_554 _journal_paper_doi 10.1039/c0dt01601b