#------------------------------------------------------------------------------ #$Date: 2014-07-12 07:06:18 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/54/7015448.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_7015448 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 221 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 1 _cell_length_a 6.2434(14) _cell_length_b 6.2434(14) _cell_length_c 6.2434(14) _cell_measurement_reflns_used 3811 _cell_measurement_temperature 295 _cell_measurement_theta_max 27.3 _cell_measurement_theta_min 4.6 _cell_volume 243.37(9) _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 DirectMethod _diffrn_ambient_temperature 295 _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.032 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 2155 _diffrn_reflns_theta_full 27.32 _diffrn_reflns_theta_max 27.32 _exptl_absorpt_coefficient_mu 12.057 _exptl_absorpt_correction_T_max 0.299 _exptl_absorpt_correction_T_min 0.129 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 228.00 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.62 _refine_diff_density_min -2.93 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.236 _refine_ls_hydrogen_treatment 'not included' _refine_ls_number_parameters 4 _refine_ls_number_reflns 82 _refine_ls_R_factor_gt 0.0700 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[0.0100Fo^2^ + 1.0000?(Fo^2^)]/(4Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.2520 _reflns_number_gt 81 _reflns_number_total 82 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file c0dt01601b.txt _[local]_cod_data_source_block '_SnI_cubic' _[local]_cod_chemical_formula_sum_orig 'C H6 I3 N Sn ' _cod_database_code 7015448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 +Y,+Z,+X 3 +Z,+X,+Y 4 +X,+Y,-Z 5 +Y,+Z,-X 6 +Z,+X,-Y 7 +Y,-Z,-X 8 +Z,-X,-Y 9 -Z,+X,-Y 10 -X,+Y,-Z 11 -Y,+Z,-X 12 +X,-Y,-Z 13 +Y,+X,+Z 14 +Z,+Y,+X 15 +X,+Z,+Y 16 +Y,+X,-Z 17 +Z,+Y,-X 18 +X,+Z,-Y 19 -Z,+Y,-X 20 -X,+Z,-Y 21 +X,-Z,-Y 22 +Y,-X,-Z 23 +Z,-Y,-X 24 -Y,+X,-Z 25 -X,-Y,-Z 26 -Y,-Z,-X 27 -Z,-X,-Y 28 -X,-Y,+Z 29 -Y,-Z,+X 30 -Z,-X,+Y 31 -Y,+Z,+X 32 -Z,+X,+Y 33 +Z,-X,+Y 34 +X,-Y,+Z 35 +Y,-Z,+X 36 -X,+Y,+Z 37 -Y,-X,-Z 38 -Z,-Y,-X 39 -X,-Z,-Y 40 -Y,-X,+Z 41 -Z,-Y,+X 42 -X,-Z,+Y 43 +Z,-Y,+X 44 +X,-Z,+Y 45 -X,+Z,+Y 46 -Y,+X,+Z 47 -Z,+Y,+X 48 +Y,-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 0.0000 0.0000 0.5000 0.0809(10) Uani 1.00 16 d S . . Sn(1) Sn 0.0000 0.0000 0.0000 0.0240(7) Uani 1.00 48 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) 0.112(2) 0.112(2) 0.0186(16) 0.0000 0.0000 0.0000 Sn(1) 0.0240(14) 0.0240(14) 0.0240(14) 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) 180.0000 yes . . 1_556 I(1) Sn(1) I(1) 180.0000 yes 1_554 . . I(1) Sn(1) I(1) 90.0000 yes 1_554 . 2_545 I(1) Sn(1) I(1) 90.0000 yes 1_554 . 2_555 I(1) Sn(1) I(1) 90.0000 yes 1_554 . 3_455 I(1) Sn(1) I(1) 90.0000 yes 1_554 . 3_555 I(1) Sn(1) I(1) 90.0000 yes . . 2_545 I(1) Sn(1) I(1) 90.0000 yes . . 2_555 I(1) Sn(1) I(1) 90.0000 yes . . 3_455 I(1) Sn(1) I(1) 90.0000 yes . . 3_555 I(1) Sn(1) I(1) 180.0000 yes 2_545 . 2_555 I(1) Sn(1) I(1) 90.0000 yes 2_545 . 3_455 I(1) Sn(1) I(1) 90.0000 yes 2_545 . 3_555 I(1) Sn(1) I(1) 90.0000 yes 2_555 . 3_455 I(1) Sn(1) I(1) 90.0000 yes 2_555 . 3_555 I(1) Sn(1) I(1) 180.0000 yes 3_455 . 3_555 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) 3.1217 yes . . I(1) Sn(1) 3.1217 yes . 1_556 _journal_paper_doi 10.1039/c0dt01601b