#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012496.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012496_Fobs loop_ _publ_author_name 'Mercier, Nicolas' 'Seyeux, Antoine' 'Morel, Celine' 'Riou, Amedee' _publ_section_title ; (2-Thienylmethyl)ammonium trichlorostannate(II): a hybrid salt ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m127 _journal_page_last m128 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.604 _cell_angle_beta 79.802 _cell_angle_gamma 86.418 _cell_length_a 5.9937 _cell_length_b 11.9746 _cell_length_c 15.7340 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7111 _[local]_cod_data_source_file gd1180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [C5 H8 N S][Sn Cl3] (P-1, Z=4)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 8034.40 7846.22 57.33 o 2 0 0 11486.67 12299.75 103.15 o 3 0 0 197.60 182.75 16.33 o 4 0 0 602.59 627.13 23.43 o 5 0 0 2153.85 2251.67 54.62 o 6 0 0 22.11 -3.16 9.53 o 7 0 0 0.85 -9.56 10.14 o 8 0 0 113.02 102.43 16.50 o -8 1 0 43.88 0.00 0.11 o -7 1 0 1.81 18.69 23.73 o -6 1 0 14.45 19.13 23.73 o -5 1 0 7871.14 8162.82 138.34 o -4 1 0 3015.10 2797.13 71.93 o -3 1 0 1266.27 1252.57 32.39 o -2 1 0 4981.85 5172.60 85.26 o -1 1 0 3677.02 4533.44 57.38 o 1 1 0 29460.03 33530.93 136.51 o 2 1 0 5008.31 5266.43 72.49 o 3 1 0 392.29 517.61 21.09 o 4 1 0 1396.53 1378.11 40.48 o 5 1 0 1237.40 1318.88 36.99 o 6 1 0 22.40 -52.85 52.85 o 7 1 0 91.83 91.00 10.86 o 8 1 0 181.42 199.59 16.47 o -8 2 0 27.32 40.77 14.99 o -7 2 0 3.39 9.78 14.63 o -6 2 0 5.03 -12.91 18.55 o -5 2 0 1110.28 1094.17 37.63 o -4 2 0 2860.61 2820.96 64.81 o -3 2 0 2456.96 2325.96 54.14 o -2 2 0 3043.97 3874.46 76.40 o -1 2 0 987.91 1067.47 23.42 o 0 2 0 3626.24 3402.15 133.71 o 1 2 0 1214.33 974.23 28.88 o 2 2 0 3514.59 3598.55 62.60 o 3 2 0 4639.08 4582.18 83.03 o 4 2 0 3372.26 3673.86 87.28 o 5 2 0 53.20 58.21 23.55 o 6 2 0 88.65 104.59 8.59 o 7 2 0 55.02 44.08 10.57 o 8 2 0 122.26 97.29 15.64 o -8 3 0 172.38 172.05 18.01 o -7 3 0 10.45 0.00 0.14 o -6 3 0 0.50 -22.94 22.94 o -5 3 0 1362.95 1331.92 48.74 o -4 3 0 3495.26 3376.95 75.26 o -3 3 0 681.24 849.53 30.21 o -2 3 0 1820.00 1725.77 38.07 o -1 3 0 17868.47 20966.49 139.32 o 0 3 0 6805.65 6175.46 67.75 o 1 3 0 4.15 -22.00 22.00 o 2 3 0 129.21 80.20 13.41 o 3 3 0 6011.21 6791.79 100.96 o 4 3 0 9660.77 9447.58 134.84 o 5 3 0 2103.19 2216.16 55.76 o 6 3 0 30.87 24.09 7.44 o 7 3 0 6.96 3.77 11.79 o 8 3 0 36.06 64.96 20.71 o -8 4 0 128.58 98.91 20.46 o -7 4 0 60.96 -8.38 18.41 o -6 4 0 8.78 -13.70 20.10 o -5 4 0 49.66 44.08 21.32 o -4 4 0 1482.95 1623.57 45.02 o -3 4 0 6864.45 7140.59 123.10 o -2 4 0 706.38 896.57 25.72 o -1 4 0 10113.06 9677.80 105.41 o 0 4 0 41964.15 43342.48 806.60 o 1 4 0 5112.56 5270.64 74.20 o 2 4 0 5793.39 5355.76 82.74 o 3 4 0 4926.38 4838.05 87.98 o 4 4 0 3690.95 4086.25 90.58 o 5 4 0 4643.06 5003.94 113.36 o 6 4 0 201.50 206.44 10.64 o 7 4 0 5.69 3.13 9.17 o 8 4 0 31.14 44.69 11.86 o -7 5 0 2.66 -60.21 60.21 o -6 5 0 1.69 -21.39 25.95 o -5 5 0 1064.36 1107.22 49.33 o -4 5 0 26.66 20.82 21.93 o -3 5 0 3.78 -9.35 17.87 o -2 5 0 2731.45 2896.47 74.58 o -1 5 0 3832.88 4178.41 77.96 o 0 5 0 22341.54 22084.57 317.57 o 1 5 0 9241.85 8758.69 104.81 o 2 5 0 61.24 58.86 13.84 o 3 5 0 1095.61 1060.39 28.72 o 4 5 0 907.69 892.42 29.63 o 5 5 0 2962.29 3123.10 66.26 o 6 5 0 66.93 49.97 8.70 o 7 5 0 40.95 35.27 43.64 o -7 6 0 50.77 30.31 14.70 o -6 6 0 15.50 -11.22 19.77 o -5 6 0 2416.89 2210.84 72.61 o -4 6 0 2034.21 2121.61 66.54 o -3 6 0 1.84 29.98 15.96 o -2 6 0 7.37 -29.19 29.19 o -1 6 0 3278.63 3146.65 73.85 o 0 6 0 11359.84 11578.71 424.94 o 1 6 0 460.13 498.49 20.26 o 2 6 0 2105.76 2214.76 64.43 o 3 6 0 2776.30 2723.56 74.88 o 4 6 0 2727.00 2780.56 58.28 o 5 6 0 255.43 251.37 10.57 o 6 6 0 17.24 30.92 7.73 o 7 6 0 10.32 30.16 13.66 o -7 7 0 13.66 12.15 21.43 o -6 7 0 141.95 140.51 15.78 o -5 7 0 2709.46 2570.24 79.34 o -4 7 0 2297.25 2641.70 74.93 o -3 7 0 881.51 890.44 37.52 o -2 7 0 140.78 229.41 22.47 o -1 7 0 4007.00 3891.91 91.22 o 0 7 0 1004.62 1050.73 29.40 o 1 7 0 669.28 574.32 23.18 o 2 7 0 436.80 395.42 21.66 o 3 7 0 2968.42 2847.03 80.98 o 4 7 0 3526.65 3903.20 98.17 o 5 7 0 8.81 8.38 13.95 o 6 7 0 57.95 66.11 7.77 o 7 7 0 56.70 46.45 12.30 o -7 8 0 63.64 16.39 13.77 o -6 8 0 18.90 21.39 27.75 o -5 8 0 802.58 794.25 23.86 o -4 8 0 3660.84 3451.10 84.20 o -3 8 0 889.20 1221.62 43.34 o -2 8 0 185.97 201.27 25.24 o -1 8 0 680.34 683.81 29.41 o 0 8 0 285.64 297.61 22.23 o 1 8 0 48.30 40.81 17.72 o 2 8 0 381.21 405.31 22.77 o 3 8 0 458.49 466.53 26.41 o 4 8 0 3388.16 3543.53 99.96 o 5 8 0 399.27 340.61 12.34 o 6 8 0 1.45 10.39 17.29 o 7 8 0 6.21 27.32 33.79 o -6 9 0 2.71 -46.45 46.45 o -5 9 0 54.76 48.71 13.70 o -4 9 0 604.77 559.89 19.28 o -3 9 0 450.33 545.85 39.07 o -2 9 0 3.09 -51.48 51.48 o -1 9 0 3211.73 3287.87 70.49 o 0 9 0 2088.02 2154.97 57.23 o 1 9 0 171.71 198.64 24.45 o 2 9 0 113.87 97.01 21.47 o 3 9 0 1016.73 1016.36 35.54 o 4 9 0 1348.59 1249.68 45.45 o 5 9 0 793.17 741.07 21.30 o 6 9 0 84.95 88.95 11.50 o 7 9 0 0.35 20.24 17.11 o -6 10 0 88.78 118.71 21.79 o -5 10 0 297.97 281.54 19.17 o -4 10 0 20.03 -3.56 9.81 o -3 10 0 5.25 6.29 12.51 o -2 10 0 1277.65 1292.13 48.73 o -1 10 0 3609.38 3872.86 82.47 o 0 10 0 4396.30 4739.65 125.30 o 1 10 0 2589.20 2640.16 67.25 o 2 10 0 155.45 166.05 26.43 o 3 10 0 31.01 31.28 7.15 o 4 10 0 9.54 8.92 18.12 o 5 10 0 380.82 361.38 13.63 o 6 10 0 2.06 17.79 18.80 o -6 11 0 128.10 109.44 23.05 o -5 11 0 518.24 470.71 27.95 o -4 11 0 1311.06 1266.04 38.67 o -3 11 0 143.68 146.66 13.91 o -2 11 0 666.38 671.32 21.48 o -1 11 0 733.52 694.26 23.25 o 0 11 0 3606.43 3988.77 90.60 o 1 11 0 200.49 241.61 31.82 o 2 11 0 184.92 181.48 13.63 o 3 11 0 73.31 61.33 11.61 o 4 11 0 223.58 213.95 13.56 o 5 11 0 51.89 -38.47 41.63 o 6 11 0 0.25 18.15 24.05 o -5 12 0 523.92 451.09 30.21 o -4 12 0 653.54 591.56 30.29 o -3 12 0 36.87 22.79 9.31 o -2 12 0 188.50 182.20 14.24 o -1 12 0 2.61 15.13 18.77 o 0 12 0 711.32 770.09 25.51 o 1 12 0 681.37 768.50 24.36 o 2 12 0 144.45 140.15 13.95 o 3 12 0 232.01 265.41 15.39 o 4 12 0 266.73 322.74 15.86 o 5 12 0 20.76 16.93 23.26 o -4 13 0 475.73 437.73 29.96 o -3 13 0 49.33 76.32 19.95 o -2 13 0 30.87 3.74 10.75 o -1 13 0 271.45 307.54 17.15 o 0 13 0 9.21 21.32 16.54 o 1 13 0 311.54 331.40 21.33 o 2 13 0 2.22 -42.92 42.92 o 3 13 0 51.24 43.07 12.62 o 4 13 0 255.19 245.82 16.07 o 5 13 0 51.82 52.02 11.97 o -4 14 0 112.20 50.30 19.20 o -3 14 0 0.74 -22.86 31.56 o -2 14 0 91.41 42.14 16.18 o -1 14 0 717.17 730.28 24.83 o 0 14 0 505.24 598.15 26.83 o 1 14 0 70.91 102.64 18.69 o 2 14 0 58.39 34.26 14.38 o 3 14 0 106.20 114.08 15.24 o 4 14 0 367.34 360.13 18.56 o -3 15 0 11.47 6.90 14.56 o -2 15 0 224.51 217.97 24.49 o -1 15 0 999.79 1061.66 35.45 o 0 15 0 783.26 882.47 32.35 o 1 15 0 131.77 146.08 22.22 o 2 15 0 30.24 51.73 17.36 o 3 15 0 28.19 20.74 9.78 o -1 16 0 139.85 135.01 21.11 o 0 16 0 339.52 348.44 44.95 o 1 16 0 101.40 148.05 23.01 o -1 -16 1 49.03 109.00 19.16 o 0 -16 1 70.19 25.31 23.55 o -3 -15 1 59.77 70.75 14.09 o -2 -15 1 108.77 94.63 16.29 o -1 -15 1 11.72 14.02 12.55 o 0 -15 1 3.10 -0.97 7.84 o 1 -15 1 1.89 23.11 16.57 o 2 -15 1 341.02 377.24 26.40 o -4 -14 1 7.62 0.00 0.07 o -3 -14 1 154.55 146.95 15.68 o -2 -14 1 508.56 454.48 21.91 o -1 -14 1 86.48 113.75 19.95 o 0 -14 1 54.49 36.20 15.78 o 1 -14 1 0.56 -16.64 24.91 o 2 -14 1 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