#------------------------------------------------------------------------------ #$Date: 2021-09-28 01:09:40 +0300 (Tue, 28 Sep 2021) $ #$Revision: 269325 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564731.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_1564731 loop_ _publ_author_name 'Hu, Shuaifeng' 'Truong, Minh Anh' 'Otsuka, Kento' 'Handa, Taketo' 'Yamada, Takumi' 'Nishikubo, Ryosuke' 'Iwasaki, Yasuko' 'Saeki, Akinori' 'Murdey, Richard' 'Kanemitsu, Yoshihiko' 'Wakamiya, Atsushi' _publ_section_title ; Mixed lead--tin perovskite films with >7 \ms charge carrier lifetimes realized by maltol post-treatment ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04221A _journal_year 2021 _chemical_formula_moiety SnIC6H5O3 _chemical_formula_sum 'C6 H5 I O3 Sn' _chemical_formula_weight 370.69 _chemical_name_common SnImaltol _chemical_name_systematic SnImaltol _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-27 deposited with the CCDC. 2021-09-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.5750(10) _cell_length_b 12.2799(16) _cell_length_c 18.784(3) _cell_measurement_reflns_used 6341 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.22 _cell_measurement_theta_min 2.73 _cell_volume 1747.3(4) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.933 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0179 _diffrn_reflns_av_unetI/netI 0.0152 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.933 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 8183 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.933 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.264 _diffrn_reflns_theta_min 3.341 _exptl_absorpt_coefficient_mu 6.414 _exptl_absorpt_correction_T_max 0.599 _exptl_absorpt_correction_T_min 0.468 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour pale-yellow _exptl_crystal_density_diffrn 2.818 _exptl_crystal_density_meas ? _exptl_crystal_description needle _exptl_crystal_F_000 1344 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_transmission_factor_max 0.7455 _exptl_transmission_factor_min 0.4222 _refine_diff_density_max 0.387 _refine_diff_density_min -0.410 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.351 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1828 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.351 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0170 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+3.0193P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0348 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1808 _reflns_number_total 1828 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04221a2.cif _cod_data_source_block SnIMaltol _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 1564731 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.267 _shelx_estimated_absorpt_t_max 0.628 _shelx_res_file ; TITL SnIMaltol_1_0m_a.res in Pbca SnIMaltol_1_0m.res created by SHELXL-2018/3 at 18:28:08 on 27-Apr-2021 CELL 0.71073 7.5750 12.2799 18.7841 90.000 90.000 90.000 ZERR 8.00 0.0010 0.0016 0.0025 0.000 0.000 0.000 LATT 1 SYMM x+1/2, -y+1/2, -z SYMM -x, y+1/2, -z+1/2 SYMM -x+1/2, -y, z+1/2 SFAC C H O SN I UNIT 48 40 24 8 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 ACTA L.S. 30 FMAP 2 PLAN 2 HTAB SIZE 0.08 0.10 0.28 BOND $H CONF WGHT 0.000000 3.019300 FVAR 0.24925 SN1 4 0.797860 0.794687 0.516545 11.00000 0.01212 0.01103 = 0.01228 -0.00115 -0.00118 0.00007 O1 3 0.926113 0.642726 0.477424 11.00000 0.01275 0.01380 = 0.01445 -0.00045 -0.00087 0.00117 I1 5 0.607251 0.635950 0.613479 11.00000 0.01302 0.01781 = 0.01805 0.00546 0.00134 -0.00090 O2 3 0.690840 0.530189 0.298301 11.00000 0.01815 0.01261 = 0.01439 -0.00308 0.00192 -0.00089 O3 3 0.635316 0.743867 0.428441 11.00000 0.01242 0.01303 = 0.01381 -0.00225 -0.00099 0.00129 C1 1 0.851075 0.603266 0.421618 11.00000 0.01236 0.01087 = 0.01263 0.00277 0.00303 -0.00409 C2 1 0.699114 0.657411 0.393634 11.00000 0.01084 0.01095 = 0.01344 0.00186 0.00417 -0.00182 C3 1 0.625101 0.620412 0.331439 11.00000 0.01381 0.01109 = 0.01335 0.00014 0.00374 -0.00058 C4 1 0.827597 0.476202 0.326059 11.00000 0.01906 0.01257 = 0.02056 -0.00018 0.00467 0.00203 AFIX 43 H2 2 0.867437 0.412182 0.302648 11.00000 -1.20000 AFIX 0 C5 1 0.912121 0.508416 0.385988 11.00000 0.01634 0.01230 = 0.01853 0.00207 0.00267 0.00290 AFIX 43 H1 2 1.010034 0.468491 0.403805 11.00000 -1.20000 AFIX 0 C6 1 0.472605 0.669948 0.294215 11.00000 0.01524 0.02218 = 0.01560 -0.00205 -0.00328 0.00082 AFIX 137 H3 2 0.500150 0.677807 0.243499 11.00000 -1.50000 H4 2 0.447901 0.741758 0.314679 11.00000 -1.50000 H5 2 0.368852 0.623056 0.299834 11.00000 -1.50000 REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SnIMaltol_1_0m_a.res in Pbca REM wR2 = 0.0348, GooF = S = 1.351, Restrained GooF = 1.351 for all data REM R1 = 0.0170 for 1808 Fo > 4sig(Fo) and 0.0174 for all 1828 data REM 101 parameters refined using 0 restraints END WGHT 0.0000 2.8839 REM Instructions for potential hydrogen bonds EQIV $1 -x+2, -y+1, -z+1 HTAB C5 I1_$1 EQIV $2 x-1/2, -y+3/2, -z+1 HTAB C6 I1_$2 EQIV $3 x-1/2, y, -z+1/2 HTAB C6 O2_$3 REM Highest difference peak 0.387, deepest hole -0.410, 1-sigma level 0.085 Q1 1 0.5909 0.5804 0.6438 11.00000 0.05 0.39 Q2 1 0.7932 0.6429 0.3983 11.00000 0.05 0.36 ; _shelx_res_checksum 48033 _shelx_hkl_file ; 1 0 0 0.80 0.30 3 0 0 14.20 1.70 4 0 0 3513.25 65.79 5 0 0 3.60 1.50 6 0 0 237.98 9.90 -7 0 0 14.50 2.60 7 0 0 2.10 1.70 8 0 0 41.90 5.00 -9 0 0 -0.10 1.80 0 -1 0 0.60 0.20 1 -1 0 3.10 0.60 -1 1 0 3.10 0.50 -2 1 0 909.61 17.30 2 -1 0 884.01 18.00 -3 1 0 4.80 1.00 3 1 0 3.50 1.10 3 -1 0 5.60 1.30 4 1 0 4283.97 79.39 4 -1 0 4340.07 79.69 5 -1 0 7.80 1.90 -5 1 0 2.90 1.10 5 1 0 4.30 1.60 6 -1 0 7241.28 132.09 6 1 0 6878.91 131.19 -6 1 0 7388.86 128.79 -7 1 0 2.70 1.30 7 -1 0 3.60 2.10 -8 -1 0 4.40 2.20 8 -1 0 3.80 2.20 -9 -1 0 1.40 1.90 9 -1 0 9.00 3.20 1 -2 0 3.00 0.30 -1 -2 0 3.20 0.60 -1 2 0 2.10 0.50 1 -2 0 1.80 0.50 -2 -2 0 1816.02 33.70 2 -2 0 1814.22 34.20 3 -2 0 3.50 1.10 -3 -2 0 11.00 1.70 -3 2 0 6.10 1.10 -4 2 0 152.78 5.30 -4 -2 0 155.68 6.00 4 -2 0 150.68 6.40 5 -2 0 4.60 1.60 -5 -2 0 1.60 1.10 -5 2 0 1.60 0.90 6 -2 0 21.70 3.70 -6 2 0 23.90 2.60 -6 -2 0 17.60 2.90 -7 -2 0 7.50 2.30 -7 2 0 9.00 2.20 7 -2 0 8.00 2.70 8 -2 0 200.88 10.80 -8 -2 0 212.18 10.10 -9 -2 0 4.20 2.50 9 -2 0 2.90 2.50 0 -3 0 1.40 0.50 -1 3 0 2.60 0.60 1 -3 0 3.80 0.80 1 -3 0 3.50 0.40 3 -3 0 6.40 1.50 -3 3 0 7.30 1.20 -3 -3 0 5.80 1.30 -4 -3 0 882.91 19.80 4 -3 0 885.71 20.90 -4 3 0 885.31 18.70 -5 -3 0 5.30 1.60 -5 3 0 8.10 1.60 5 -3 0 9.50 2.30 -6 -3 0 236.98 9.30 -6 3 0 246.28 8.30 6 -3 0 257.77 10.70 7 -3 0 2.30 1.90 -7 -3 0 5.50 2.10 -8 -3 0 1203.18 29.80 8 -3 0 1193.08 32.20 9 -3 0 2.80 2.30 1 -4 0 4.70 0.90 -1 -4 0 2.90 0.70 2 -4 0 2721.13 50.69 -3 4 0 4.20 1.00 -3 -4 0 3.20 1.00 3 -4 0 5.90 1.50 -4 4 0 3969.70 71.29 -4 -4 0 3920.11 72.49 4 -4 0 3885.41 73.99 -5 -4 0 5.50 1.60 5 -4 0 2.70 1.60 -5 4 0 7.20 1.50 -6 -4 0 1427.86 31.50 -6 4 0 1429.76 29.70 6 -4 0 1422.96 33.70 7 -4 0 10.70 3.20 -7 -4 0 6.00 2.00 8 -4 0 1192.68 32.70 -8 -4 0 1212.08 29.80 9 -4 0 3.90 2.70 0 -5 0 7.40 1.40 1 -5 0 3.30 0.60 -1 -5 0 2.60 0.80 2 -5 0 2628.74 49.90 -2 -5 0 2646.94 49.00 4 -5 0 211.48 8.50 -4 5 0 204.78 6.70 -4 -5 0 211.28 7.50 5 -5 0 5.50 2.00 -5 5 0 6.80 1.50 -5 -5 0 3.40 1.40 -6 -5 0 756.82 19.50 6 -5 0 741.13 21.60 -6 5 0 750.12 17.90 7 -5 0 5.10 2.30 -7 -5 0 3.30 1.80 8 -5 0 1089.49 31.10 -8 -5 0 1100.29 27.80 9 -5 0 7.10 3.20 0 -6 0 2718.93 50.79 1 -6 0 7.50 1.60 2 -6 0 24.40 2.50 -2 -6 0 24.50 2.20 -3 6 0 6.10 1.30 -3 -6 0 4.80 1.30 4 -6 0 83.99 5.40 -4 6 0 79.59 4.00 -4 -6 0 79.49 4.50 -5 6 0 12.20 2.10 5 -6 0 9.30 2.50 -5 -6 0 12.20 2.40 -6 6 0 190.28 7.30 6 -6 0 186.08 9.70 -6 -6 0 182.98 8.10 7 -6 0 7.50 2.90 -7 -6 0 3.80 1.80 -8 -6 0 15.50 3.40 8 -6 0 15.60 4.20 0 -7 0 0.40 0.70 0 -7 0 5.90 1.10 1 -7 0 8.20 1.80 1 -7 0 4.40 0.80 -1 -7 0 6.80 1.50 2 -7 0 951.10 22.10 -2 -7 0 943.41 20.90 -3 -7 0 3.00 1.20 3 -7 0 6.40 1.90 -4 -7 0 0.80 1.00 -4 7 0 2.30 1.10 4 -7 0 3.00 1.60 5 -7 0 13.20 3.20 -5 7 0 4.60 1.50 -5 -7 0 9.80 2.20 -6 7 0 7.70 1.80 6 -7 0 5.50 2.50 -6 -7 0 6.20 1.90 7 -7 0 4.50 2.60 -7 -7 0 3.40 1.90 8 -7 0 219.88 12.80 -8 -7 0 231.38 13.80 0 -8 0 1198.48 25.90 0 -8 0 1180.78 23.50 1 -8 0 4.30 1.40 -1 -8 0 2.40 1.00 -1 -8 0 5.10 1.40 1 -8 0 2.70 0.80 -2 -8 0 1525.25 31.90 2 -8 0 1555.04 33.30 3 -8 0 1.80 1.40 -3 -8 0 10.50 2.00 4 -8 0 3850.91 75.59 -4 -8 0 3827.52 72.59 -5 -8 0 6.50 1.90 -5 8 0 6.00 1.60 5 -8 0 5.10 2.30 -6 8 0 795.32 19.60 -6 -8 0 824.02 21.20 6 -8 0 805.72 24.50 -7 -8 0 3.30 1.80 7 -8 0 2.20 2.30 8 -8 0 1065.39 32.90 0 -9 0 3.30 0.90 0 -9 0 2.30 1.10 -1 -9 0 4.90 1.50 1 -9 0 10.00 2.10 -1 -9 0 1.70 1.00 -2 -9 0 6922.71 124.19 2 -9 0 6798.72 125.79 -3 -9 0 2.90 1.50 3 -9 0 2.30 1.50 4 -9 0 868.91 24.00 -4 -9 0 864.31 21.20 5 -9 0 1.70 1.80 -5 -9 0 4.10 1.70 -6 -9 0 8.00 2.30 6 -9 0 1.60 2.00 7 -9 0 0.80 2.30 -7 -9 0 1.20 1.60 0 -10 0 76.99 5.00 -1 -10 0 4.50 1.70 1 -10 0 2.40 1.40 -1 -10 0 1.70 1.00 -2 -10 0 1879.31 37.90 -2 -10 0 1857.11 39.00 2 -10 0 1863.21 40.70 -3 -10 0 3.70 1.70 3 -10 0 2.80 1.70 -3 -10 0 1.90 1.40 4 -10 0 1258.17 32.20 -4 -10 0 1281.17 29.40 -4 -10 0 1265.07 29.10 5 -10 0 1.30 1.90 -5 -10 0 2.90 1.60 -5 -10 0 1.60 1.50 6 -10 0 457.85 18.50 -6 -10 0 464.65 15.90 -6 -10 0 458.35 15.00 -7 -10 0 3.00 1.90 7 -10 0 3.50 3.00 0 -11 0 4.50 1.80 -1 -11 0 0.70 1.20 1 -11 0 1.10 1.30 -1 -11 0 4.00 1.40 -2 -11 0 522.75 15.50 -2 -11 0 530.35 14.50 2 -11 0 535.95 17.00 -3 -11 0 7.50 2.20 -3 -11 0 6.40 1.90 3 -11 0 4.70 2.30 4 -11 0 1347.17 34.70 -4 -11 0 1356.86 31.30 -4 -11 0 1370.06 31.40 -5 -11 0 6.50 2.20 -5 -11 0 1.90 1.70 5 -11 0 4.40 2.60 -6 -11 0 890.21 23.90 -6 -11 0 935.11 25.30 6 -11 0 887.11 28.70 0 -12 0 4256.87 82.59 -1 -12 0 3.20 1.70 1 -12 0 3.70 1.90 2 -12 0 818.82 23.40 -2 -12 0 841.12 22.00 -2 -12 0 829.12 20.30 -3 -12 0 0.40 1.20 -3 -12 0 0.80 1.40 3 -12 0 0.70 1.60 4 -12 0 90.89 7.60 -4 -12 0 89.69 6.20 -4 -12 0 95.49 6.30 -5 -12 0 2.30 2.00 5 -12 0 3.20 2.60 -5 -12 0 0.70 1.60 -6 -12 0 25.30 4.20 0 -13 0 3.10 2.00 1 -13 0 9.30 2.90 -1 -13 0 4.30 2.10 -2 -13 0 136.99 7.60 2 -13 0 131.29 8.40 3 -13 0 5.30 2.60 -3 -13 0 2.60 1.70 -3 -13 0 2.70 1.80 -4 -13 0 1938.11 42.50 -4 -13 0 1946.21 43.00 4 -13 0 1908.91 47.00 -5 -13 0 -0.30 2.00 -5 -13 0 2.20 1.80 0 -14 0 1947.91 44.30 1 -14 0 1.40 1.90 -1 -14 0 3.20 1.90 2 -14 0 97.69 7.60 -2 -14 0 91.19 6.60 3 -14 0 7.10 4.40 -3 -14 0 4.80 2.20 -4 -14 0 113.89 7.30 -4 -14 0 110.59 7.90 0 -15 0 3.00 3.30 -1 -15 0 3.00 3.30 0 0 1 0.00 0.10 0 0 -1 0.00 0.10 1 0 -1 1.60 0.50 2 0 -1 2.20 0.70 2 0 1 2.90 0.70 3 0 -1 2.10 0.90 3 0 1 2.70 0.90 4 0 1 11.50 2.00 4 0 -1 10.30 2.10 5 0 1 4.50 1.50 5 0 -1 3.30 1.50 6 0 -1 11.30 2.80 6 0 1 9.60 2.40 7 0 1 2.20 1.60 7 0 -1 1.80 1.70 -7 0 -1 5.30 1.90 8 0 1 7.30 2.80 8 0 -1 2.80 2.00 -9 0 1 3.30 2.40 0 -1 -1 2.00 0.30 0 1 -1 1.30 0.20 1 -1 -1 943.31 18.10 -1 -1 1 955.90 18.10 -1 1 -1 985.70 17.90 2 1 -1 1818.22 33.80 2 -1 -1 1762.22 33.60 -3 1 1 1190.88 22.50 3 -1 1 1150.58 23.80 3 1 -1 1178.58 24.30 3 -1 -1 1148.19 24.20 -3 1 -1 1189.48 23.30 3 1 1 1161.08 23.70 -4 1 1 415.36 10.00 4 1 -1 400.76 11.60 4 -1 1 402.36 11.40 4 1 1 395.96 11.10 4 -1 -1 399.16 11.70 -4 1 -1 415.26 10.60 5 -1 1 49.99 3.90 -5 1 1 44.80 2.90 5 1 -1 45.80 3.80 5 1 1 43.60 3.60 -5 1 -1 51.89 3.40 5 -1 -1 43.70 3.80 -6 1 1 376.06 10.50 6 -1 1 348.77 12.40 6 1 -1 334.17 12.30 6 -1 -1 374.56 13.00 6 1 1 353.36 12.10 -6 1 -1 351.66 10.90 7 -1 1 85.89 6.30 7 -1 -1 91.39 6.70 -7 1 -1 94.19 5.40 -8 -1 -1 144.09 8.10 8 -1 1 118.59 8.10 -8 -1 1 134.09 8.10 8 -1 -1 140.39 8.90 9 -1 -1 517.95 19.50 -9 -1 1 529.95 18.50 0 -2 -1 541.25 10.40 0 -2 -1 566.44 10.80 1 -2 1 531.05 11.00 -1 2 1 530.55 10.30 -1 -2 -1 539.95 10.60 1 -2 -1 529.65 11.10 1 -2 -1 533.25 10.10 -1 2 -1 553.94 10.80 -2 2 1 229.78 5.40 2 -2 1 223.98 6.20 -2 -2 -1 229.58 5.90 -2 2 -1 222.78 5.90 2 -2 -1 224.68 6.50 -2 -2 1 226.88 6.30 4 -2 1 1522.65 32.00 -4 -2 -1 1575.34 31.20 -4 2 1 1576.54 29.90 -4 2 -1 1526.85 30.60 4 -2 -1 1568.04 32.60 -4 -2 1 1532.15 31.70 -5 2 1 180.38 6.10 5 -2 1 171.08 7.60 -5 -2 -1 169.98 6.90 5 -2 -1 177.88 7.90 -5 -2 1 175.38 7.30 -5 2 -1 182.28 6.60 -6 2 1 572.64 14.60 -6 -2 -1 595.94 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1301.87 33.50 -3 4 -20 1245.88 30.70 -4 4 -20 44.20 4.80 4 -4 -20 48.00 6.80 0 -5 -20 3.60 1.90 0 5 -20 1.90 1.60 -1 -5 -20 506.85 16.90 1 5 -20 518.85 17.20 1 -5 -20 514.35 17.30 -1 5 -20 483.65 16.00 2 5 -20 9.80 2.90 -2 -5 -20 8.10 2.60 2 -5 -20 9.10 3.00 -2 5 -20 6.80 2.30 -3 -5 -20 225.88 11.20 -3 5 -20 234.98 10.70 3 -5 -20 254.07 12.30 4 -5 -20 4.30 4.10 0 -6 -20 5.10 2.20 0 6 -20 7.30 2.50 -1 -6 -20 79.39 6.30 1 6 -20 75.39 6.20 1 -6 -20 83.99 6.60 -2 -6 -20 4.00 2.30 -2 6 -20 12.50 3.00 2 -6 -20 4.40 2.50 3 -6 -20 59.39 6.10 -3 6 -20 65.19 5.60 0 -7 -20 3.50 2.00 -1 -7 -20 79.29 8.40 1 -7 -20 83.09 6.70 -2 7 -20 9.40 2.60 2 -7 -20 13.50 3.40 -2 8 -20 55.89 5.30 1 0 -21 4.60 2.00 -2 0 -21 1.70 1.60 2 0 -21 2.90 2.00 -3 0 -21 2.40 1.70 -3 0 -21 -0.20 1.40 3 0 -21 7.40 2.80 -4 0 -21 1.80 1.80 -4 0 -21 0.00 1.60 0 -1 -21 5.40 2.30 0 1 -21 3.60 2.10 -1 -1 -21 117.89 7.40 1 1 -21 119.29 7.70 -1 1 -21 136.49 7.60 1 -1 -21 118.99 7.70 -2 -1 -21 228.68 10.30 2 1 -21 234.28 11.40 2 -1 -21 233.58 11.30 -2 1 -21 227.68 10.10 -3 -1 -21 70.19 5.80 -3 -1 -21 69.79 5.70 3 1 -21 93.29 7.40 -3 1 -21 77.99 5.80 -3 1 -21 79.29 6.00 3 -1 -21 87.79 7.20 -4 -1 -21 49.40 5.00 -4 -1 -21 50.49 5.20 -4 1 -21 53.99 5.30 0 -2 -21 11.90 3.00 0 2 -21 8.60 2.60 -1 -2 -21 71.59 5.80 1 2 -21 78.19 6.30 -1 2 -21 72.79 5.70 1 -2 -21 80.69 6.40 2 2 -21 295.57 13.00 -2 -2 -21 282.07 11.90 2 -2 -21 297.77 12.90 -2 2 -21 303.57 11.70 3 2 -21 906.81 26.90 -3 -2 -21 904.71 24.30 -3 -2 -21 929.41 24.90 -3 2 -21 926.91 24.00 -3 2 -21 905.31 24.30 3 -2 -21 962.60 27.40 -4 -2 -21 560.84 19.60 -4 -2 -21 621.84 19.30 -4 2 -21 586.84 18.70 0 3 -21 -0.10 1.30 0 -3 -21 3.30 1.90 1 3 -21 458.65 16.10 -1 -3 -21 431.56 15.40 -1 3 -21 465.55 15.30 1 -3 -21 438.66 15.80 -2 -3 -21 811.22 23.10 2 3 -21 820.32 24.20 -2 3 -21 809.92 22.10 2 -3 -21 837.12 24.40 -3 -3 -21 411.26 14.90 3 3 -21 394.66 17.00 -3 -3 -21 360.56 17.70 3 -3 -21 396.76 16.20 -3 3 -21 389.96 14.10 -4 -3 -21 104.79 7.40 -4 3 -21 106.39 8.50 0 4 -21 482.05 16.20 0 -4 -21 463.85 16.20 1 4 -21 121.29 7.80 -1 -4 -21 116.69 7.50 1 -4 -21 121.29 7.90 -1 4 -21 118.49 7.30 2 4 -21 336.07 14.20 -2 -4 -21 339.67 13.50 2 -4 -21 362.26 14.50 -3 4 -21 286.47 12.00 3 -4 -21 334.07 21.30 0 5 -21 7.10 2.50 0 -5 -21 3.80 2.00 -1 -5 -21 5.50 2.30 1 5 -21 5.30 2.40 1 -5 -21 3.10 2.20 2 5 -21 24.70 4.50 2 -5 -21 19.60 4.20 -3 5 -21 72.99 6.00 0 6 -21 2418.16 58.49 1 6 -21 1021.80 27.70 0 0 -22 4251.27 84.09 -1 0 -22 697.53 20.40 1 0 -22 671.23 20.90 2 0 -22 76.29 6.70 -2 0 -22 83.39 6.20 -3 0 -22 86.99 6.40 -4 0 -22 363.16 15.20 0 -1 -22 3.90 2.20 0 1 -22 6.30 2.40 1 1 -22 33.90 5.00 -1 -1 -22 34.30 4.90 -1 1 -22 32.00 4.50 1 -1 -22 33.70 5.00 2 1 -22 136.09 8.90 -2 -1 -22 130.99 7.90 -2 1 -22 134.79 7.80 2 -1 -22 135.39 9.40 -3 -1 -22 313.07 12.70 -3 1 -22 339.37 12.80 0 2 -22 542.75 17.80 0 -2 -22 553.64 18.00 -1 -2 -22 321.77 13.00 1 2 -22 339.17 13.70 -1 2 -22 314.77 12.60 1 -2 -22 332.97 13.60 -2 -2 -22 153.08 8.60 2 2 -22 152.08 9.60 -2 2 -22 156.78 8.30 0 -3 -22 -0.30 1.30 0 3 -22 1.40 1.70 1 3 -22 35.70 5.30 -1 -3 -22 29.70 4.70 -1 3 -22 33.00 4.70 1 -3 -22 34.40 5.40 2 3 -22 437.56 20.20 -2 3 -22 393.56 14.20 -3 3 -22 112.49 8.10 0 4 -22 331.37 13.30 1 4 -22 75.59 6.40 -1 4 -22 75.59 6.00 -3 4 -22 71.89 6.00 0 5 -22 3.50 2.10 1 5 -22 5.80 2.50 1 6 -22 10.40 3.30 -1 0 -23 3.70 2.20 -2 0 -23 2.90 3.00 0 1 -23 3.10 2.20 -1 1 -23 148.19 8.60 -2 1 -23 63.29 5.70 0 2 -23 572.34 18.90 -1 2 -23 18.80 3.70 -2 2 -23 45.30 4.80 0 3 -23 3.00 2.00 -1 3 -23 263.37 11.60 0 4 -23 667.83 21.90 -1 4 -23 227.18 10.70 0 5 -23 2.60 2.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 71142 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.79786(2) 0.79469(2) 0.51654(2) 0.01181(6) Uani 1 1 d . . . . . O1 O 0.9261(3) 0.64273(15) 0.47742(10) 0.0137(4) Uani 1 1 d . . . . . I1 I 0.60725(2) 0.63595(2) 0.61348(2) 0.01629(6) Uani 1 1 d . . . . . O2 O 0.6908(3) 0.53019(15) 0.29830(10) 0.0151(4) Uani 1 1 d . . . . . O3 O 0.6353(3) 0.74387(15) 0.42844(10) 0.0131(4) Uani 1 1 d . . . . . C1 C 0.8511(4) 0.6033(2) 0.42162(14) 0.0120(5) Uani 1 1 d . . . . . C2 C 0.6991(4) 0.6574(2) 0.39363(14) 0.0117(5) Uani 1 1 d . . . . . C3 C 0.6251(4) 0.6204(2) 0.33144(14) 0.0128(5) Uani 1 1 d . . . . . C4 C 0.8276(4) 0.4762(2) 0.32606(15) 0.0174(6) Uani 1 1 d . . . . . H2 H 0.867437 0.412182 0.302648 0.021 Uiso 1 1 calc R U . . . C5 C 0.9121(4) 0.5084(2) 0.38599(15) 0.0157(6) Uani 1 1 d . . . . . H1 H 1.010034 0.468491 0.403805 0.019 Uiso 1 1 calc R U . . . C6 C 0.4726(4) 0.6699(2) 0.29421(15) 0.0177(6) Uani 1 1 d . . . . . H3 H 0.500150 0.677807 0.243499 0.027 Uiso 1 1 calc R U . . . H4 H 0.447901 0.741758 0.314679 0.027 Uiso 1 1 calc R U . . . H5 H 0.368852 0.623056 0.299834 0.027 Uiso 1 1 calc R U . . . 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 Sn1 0.01212(10) 0.01103(10) 0.01228(10) -0.00115(7) -0.00118(7) 0.00007(7) O1 0.0128(9) 0.0138(9) 0.0144(9) -0.0004(8) -0.0009(8) 0.0012(7) I1 0.01302(10) 0.01781(10) 0.01805(10) 0.00546(7) 0.00134(7) -0.00090(7) O2 0.0182(10) 0.0126(9) 0.0144(9) -0.0031(8) 0.0019(8) -0.0009(8) O3 0.0124(9) 0.0130(9) 0.0138(9) -0.0022(8) -0.0010(8) 0.0013(8) C1 0.0124(13) 0.0109(12) 0.0126(12) 0.0028(10) 0.0030(10) -0.0041(10) C2 0.0108(13) 0.0110(12) 0.0134(13) 0.0019(10) 0.0042(10) -0.0018(10) C3 0.0138(13) 0.0111(13) 0.0134(13) 0.0001(10) 0.0037(10) -0.0006(10) C4 0.0191(15) 0.0126(13) 0.0206(14) -0.0002(11) 0.0047(12) 0.0020(11) C5 0.0163(14) 0.0123(13) 0.0185(14) 0.0021(11) 0.0027(11) 0.0029(11) C6 0.0152(14) 0.0222(15) 0.0156(14) -0.0021(12) -0.0033(11) 0.0008(12) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 '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' 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 _geom_angle_publ_flag O3 Sn1 O1 75.72(7) . . ? O3 Sn1 I1 90.17(5) . . ? O1 Sn1 I1 82.38(5) . . ? C1 O1 Sn1 113.03(17) . . ? C4 O2 C3 120.5(2) . . ? C2 O3 Sn1 113.51(16) . . ? O1 C1 C5 123.3(3) . . ? O1 C1 C2 118.7(2) . . ? C5 C1 C2 118.0(2) . . ? O3 C2 C3 122.1(2) . . ? O3 C2 C1 118.7(2) . . ? C3 C2 C1 119.2(2) . . ? O2 C3 C2 120.5(2) . . ? O2 C3 C6 113.7(2) . . ? C2 C3 C6 125.7(3) . . ? O2 C4 C5 123.1(3) . . ? O2 C4 H2 118.4 . . ? C5 C4 H2 118.4 . . ? C4 C5 C1 118.5(3) . . ? C4 C5 H1 120.7 . . ? C1 C5 H1 120.7 . . ? C3 C6 H3 109.5 . . ? C3 C6 H4 109.5 . . ? H3 C6 H4 109.5 . . ? C3 C6 H5 109.5 . . ? H3 C6 H5 109.5 . . ? H4 C6 H5 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 O3 2.1551(19) . ? Sn1 O1 2.2285(19) . ? Sn1 I1 3.0331(3) . ? O1 C1 1.287(3) . ? O2 C4 1.336(4) . ? O2 C3 1.365(3) . ? O3 C2 1.337(3) . ? C1 C5 1.421(4) . ? C1 C2 1.429(4) . ? C2 C3 1.373(4) . ? C3 C6 1.481(4) . ? C4 C5 1.354(4) . ? C4 H2 0.9500 . ? C5 H1 0.9500 . ? C6 H3 0.9800 . ? C6 H4 0.9800 . ? C6 H5 0.9800 . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Sn1 O1 C1 C5 178.3(2) . . . . ? Sn1 O1 C1 C2 -1.4(3) . . . . ? Sn1 O3 C2 C3 -172.6(2) . . . . ? Sn1 O3 C2 C1 6.2(3) . . . . ? O1 C1 C2 O3 -3.3(4) . . . . ? C5 C1 C2 O3 177.0(2) . . . . ? O1 C1 C2 C3 175.6(2) . . . . ? C5 C1 C2 C3 -4.1(4) . . . . ? C4 O2 C3 C2 0.3(4) . . . . ? C4 O2 C3 C6 -179.4(2) . . . . ? O3 C2 C3 O2 -178.3(2) . . . . ? C1 C2 C3 O2 2.8(4) . . . . ? O3 C2 C3 C6 1.4(4) . . . . ? C1 C2 C3 C6 -177.4(3) . . . . ? C3 O2 C4 C5 -2.3(4) . . . . ? O2 C4 C5 C1 0.9(4) . . . . ? O1 C1 C5 C4 -177.4(3) . . . . ? C2 C1 C5 C4 2.3(4) . . . . ?