#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012748.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_2012748_Fobs loop_ _publ_author_name 'Allouchi, Hassan' 'Cotrait, Michel' 'Jousseaume, Bernard' 'Rascle, Marie-Claude' 'Toupance, Thierry' _publ_section_title ; Dichlorobis(pyridine-\kN)bis(3,3,3-trifluoropropyl-\kC^1^)tin(IV) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m363 _journal_page_last m364 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.939 _cell_angle_gamma 90.000 _cell_length_a 10.4684 _cell_length_b 10.3551 _cell_length_c 9.4337 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.6863 _[local]_cod_data_source_file dn1011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jous 25/1/01' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.06 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2 0 0 4671.74 14930.45 1136.79 o 3 0 0 14012.17 31694.29 1801.55 o 7 0 0 7085.01 7093.46 303.13 o 8 0 0 4957.79 5229.34 323.71 o 9 0 0 2990.93 3187.79 315.73 o 10 0 0 1422.26 1469.65 116.61 o 11 0 0 652.34 721.00 67.00 o 12 0 0 1178.89 1353.65 188.36 o 13 0 0 1093.19 1252.80 110.12 o 2 1 0 595.02 792.26 28.81 o 3 1 0 1332.06 1272.51 44.93 o 4 1 0 12.82 14.34 3.19 o 5 1 0 49.07 57.37 28.69 o 8 1 0 4.71 23.90 11.15 o 9 1 0 333.23 363.53 25.51 o 10 1 0 51.21 55.77 11.15 o 11 1 0 46.09 41.43 14.34 o 12 1 0 66.00 76.49 15.94 o 13 1 0 18.19 3.19 20.71 o 0 2 0 10703.04 9412.14 335.65 o 1 2 0 5014.04 4716.95 145.39 o 3 2 0 404.78 442.21 15.96 o 4 2 0 11.36 11.15 4.78 o 5 2 0 3009.78 2697.47 70.77 o 6 2 0 254.98 267.88 12.76 o 7 2 0 3659.66 10419.49 522.34 o 8 2 0 786.68 745.36 36.71 o 9 2 0 218.01 243.89 19.13 o 10 2 0 226.78 223.17 23.91 o 11 2 0 156.68 149.82 25.50 o 12 2 0 353.58 360.30 33.48 o 13 2 0 282.19 314.03 38.26 o 2 3 0 8.24 14.34 4.78 o 3 3 0 2.33 1.59 4.78 o 4 3 0 344.23 303.10 12.76 o 5 3 0 8.28 4.78 7.97 o 7 3 0 584.32 548.86 23.93 o 8 3 0 77.42 65.34 11.16 o 9 3 0 31.48 11.15 50.99 o 10 3 0 228.05 196.07 20.72 o 11 3 0 11.89 1.59 11.15 o 12 3 0 0.38 14.34 27.09 o 13 3 0 29.81 43.02 20.72 o 0 4 0 16521.35 16311.18 362.24 o 1 4 0 16862.92 15885.77 331.45 o 2 4 0 13896.47 14007.99 335.00 o 3 4 0 5070.23 4796.93 142.61 o 4 4 0 5130.77 4908.57 181.20 o 5 4 0 9280.20 9602.47 292.22 o 6 4 0 5001.97 5598.19 141.89 o 7 4 0 6923.40 7860.52 219.92 o 8 4 0 2252.13 2296.65 84.82 o 9 4 0 2441.69 2531.87 121.63 o 10 4 0 1008.46 2890.54 245.80 o 11 4 0 923.84 925.51 70.21 o 12 4 0 933.37 943.00 71.80 o 1 5 0 440.15 454.79 11.17 o 3 5 0 69.11 82.87 6.37 o 4 5 0 0.02 -3.19 6.37 o 5 5 0 165.50 184.91 12.75 o 7 5 0 39.16 31.87 6.37 o 8 5 0 58.53 49.40 9.56 o 9 5 0 4.75 3.19 6.37 o 10 5 0 135.84 151.41 22.31 o 11 5 0 0.05 9.56 149.78 o 12 5 0 1.49 22.31 17.53 o 0 6 0 3361.92 3445.55 143.16 o 1 6 0 246.17 309.34 12.76 o 2 6 0 1015.32 961.87 23.97 o 4 6 0 857.34 908.51 22.35 o 5 6 0 939.10 1015.52 41.52 o 6 6 0 699.93 732.43 36.70 o 7 6 0 269.76 290.15 14.35 o 8 6 0 451.71 443.33 22.33 o 9 6 0 514.00 497.57 33.49 o 10 6 0 225.50 224.75 27.10 o 11 6 0 84.04 -232.67 232.67 o 12 6 0 263.71 596.16 218.38 o 1 7 0 22.36 23.90 6.37 o 2 7 0 18.07 11.15 4.78 o 4 7 0 170.00 175.34 11.16 o 5 7 0 16.47 11.15 7.97 o 6 7 0 20.46 22.31 7.97 o 7 7 0 3.83 9.56 9.56 o 8 7 0 64.49 62.15 14.34 o 9 7 0 2.27 -9.56 9.56 o 10 7 0 5.14 -7.97 191.21 o 11 7 0 36.17 226.28 184.85 o 0 8 0 4185.71 4177.11 181.68 o 1 8 0 3679.42 4119.37 158.99 o 2 8 0 3435.61 3291.70 94.69 o 3 8 0 3176.96 3159.34 65.75 o 4 8 0 3081.95 3162.76 100.99 o 5 8 0 3745.55 3903.85 121.95 o 6 8 0 1177.93 1290.17 47.90 o 7 8 0 1296.57 1403.67 55.89 o 8 8 0 1497.28 1458.28 60.69 o 9 8 0 949.71 877.65 59.04 o 10 8 0 704.46 657.16 54.23 o 1 9 0 8.56 57.36 23.90 o 2 9 0 4.16 11.15 6.37 o 3 9 0 52.01 65.34 9.56 o 4 9 0 0.44 -7.97 7.97 o 5 9 0 13.38 3.19 9.56 o 6 9 0 7.30 15.93 6.37 o 7 9 0 15.17 20.71 11.15 o 8 9 0 58.97 44.62 15.94 o 9 9 0 1.14 15.93 15.93 o 10 9 0 4.88 -194.40 211.93 o 0 10 0 314.49 420.90 68.56 o 1 10 0 145.41 153.01 28.69 o 2 10 0 326.40 416.12 41.45 o 3 10 0 568.26 618.85 31.90 o 4 10 0 395.46 393.83 19.13 o 5 10 0 256.80 242.30 17.53 o 6 10 0 117.25 111.56 14.34 o 7 10 0 185.63 211.98 28.69 o 9 10 0 145.10 148.22 23.91 o 1 11 0 101.47 226.30 36.65 o 2 11 0 2.30 41.43 43.02 o 3 11 0 0.03 35.06 43.02 o 4 11 0 12.20 19.12 11.15 o 5 11 0 24.77 43.02 19.12 o 6 11 0 5.16 12.75 14.34 o 7 11 0 0.82 1.59 14.34 o 1 12 0 673.06 1025.61 258.40 o 2 12 0 774.04 858.26 92.53 o 3 12 0 1079.01 1082.07 95.76 o 4 12 0 1017.84 1145.78 60.64 o 5 12 0 481.47 484.73 43.05 o 6 12 0 447.84 457.60 33.48 o 1 13 0 17.88 551.34 325.07 o 2 13 0 26.44 -130.66 184.84 o 3 13 0 0.05 1.59 14.34 o -13 1 1 416.32 484.69 46.24 o -12 1 1 887.96 925.44 76.59 o -11 1 1 1073.73 1291.35 84.60 o -10 1 1 510.30 550.23 38.28 o -9 1 1 351.63 369.93 25.51 o -8 1 1 3079.86 2919.38 113.89 o -7 1 1 3485.41 3328.08 226.59 o -6 1 1 4572.71 4112.19 240.47 o -5 1 1 6005.08 5884.40 354.27 o -4 1 1 3590.71 3100.65 155.19 o -3 1 1 8787.76 8197.73 263.05 o -2 1 1 2615.33 2732.24 84.37 o -1 1 1 4103.44 4113.09 149.02 o 1 1 1 8311.67 7581.70 314.27 o 2 1 1 30243.42 34965.96 1121.81 o 4 1 1 8335.83 7803.19 238.35 o 5 1 1 3071.27 7439.70 249.38 o 7 1 1 4073.44 3918.89 123.87 o 8 1 1 2294.70 2465.72 94.47 o 9 1 1 1155.20 1266.36 62.28 o 10 1 1 1651.78 1979.93 102.27 o 11 1 1 1290.10 1449.83 73.45 o 12 1 1 349.76 369.87 31.89 o 13 1 1 296.20 323.60 38.26 o -13 2 1 0.62 19.12 19.12 o -12 2 1 0.08 -12.75 17.53 o -11 2 1 95.88 95.62 17.53 o -10 2 1 15.27 33.46 14.34 o -9 2 1 0.92 -6.37 11.15 o -8 2 1 1.17 15.93 11.15 o -7 2 1 231.07 607.43 54.21 o -6 2 1 460.17 437.14 20.74 o -5 2 1 48.92 55.78 6.37 o -4 2 1 675.48 693.30 25.56 o -3 2 1 149.06 137.13 6.38 o -2 2 1 106.48 100.45 6.38 o -1 2 1 6372.07 5845.72 119.64 o 0 2 1 9364.31 8708.35 180.11 o 1 2 1 5.54 28.68 4.78 o 2 2 1 5398.30 5495.73 139.32 o 3 2 1 225.75 269.55 11.16 o 4 2 1 36.25 49.40 4.78 o 5 2 1 13.01 4.78 6.37 o 6 2 1 2.34 -1.59 6.37 o 7 2 1 3.03 -6.37 6.37 o 8 2 1 23.36 20.72 7.97 o 10 2 1 75.23 82.87 12.75 o 11 2 1 1.33 20.71 14.34 o 12 2 1 0.56 1.59 11.15 o 13 2 1 32.35 -1.59 23.90 o -12 3 1 518.12 516.67 52.62 o -11 3 1 498.69 534.22 39.87 o -10 3 1 1109.48 1103.16 76.63 o -9 3 1 338.92 768.51 97.26 o -8 3 1 867.41 1593.07 531.55 o -7 3 1 3199.19 2916.35 125.19 o -6 3 1 2999.71 2756.93 115.61 o -5 3 1 6506.64 6326.92 225.67 o -3 3 1 5544.56 5513.45 144.88 o -2 3 1 2795.48 2699.49 59.70 o -1 3 1 7095.40 6559.61 138.58 o 1 3 1 7331.82 6482.47 132.03 o 2 3 1 5444.93 5382.39 123.96 o 3 3 1 7751.71 8169.32 198.37 o 4 3 1 2078.35 1880.07 49.73 o 5 3 1 984.64 998.65 33.55 o 6 3 1 2219.17 2323.19 67.29 o 7 3 1 3804.79 5210.95 237.81 o 8 3 1 351.36 323.69 17.54 o 9 3 1 2467.50 3404.49 262.50 o 10 3 1 430.89 376.32 25.51 o 11 3 1 708.96 693.91 51.05 o 12 3 1 630.23 650.72 52.63 o 13 3 1 264.12 258.23 28.69 o -12 4 1 1.68 25.49 19.12 o -10 4 1 0.42 22.31 76.48 o -9 4 1 2.12 3.19 6.37 o -8 4 1 5.97 7.97 7.97 o -7 4 1 569.58 516.90 23.93 o -6 4 1 54.72 52.59 9.56 o -5 4 1 361.36 334.94 12.76 o -4 4 1 297.49 269.53 11.16 o -3 4 1 20.67 19.12 4.78 o -2 4 1 569.65 570.05 20.76 o -1 4 1 278.97 279.16 9.57 o 0 4 1 172.49 156.26 6.38 o 1 4 1 762.06 714.38 17.58 o 2 4 1 29.88 33.47 6.37 o 3 4 1 662.46 597.23 17.57 o 4 4 1 26.60 20.72 4.78 o 6 4 1 52.89 46.21 9.56 o 7 4 1 153.92 173.74 12.75 o 9 4 1 205.91 184.90 15.94 o 10 4 1 0.90 -49.40 86.04 o 11 4 1 8.91 9.56 11.15 o 12 4 1 8.97 -1.59 14.34 o -12 5 1 539.75 492.75 52.62 o -11 5 1 352.17 785.98 234.36 o -10 5 1 898.43 890.43 54.26 o -9 5 1 1142.25 1151.14 55.88 o -8 5 1 691.28 722.76 36.70 o -7 5 1 2809.31 3105.71 121.79 o -6 5 1 3511.77 3688.60 109.20 o -5 5 1 2918.68 3093.90 96.28 o -4 5 1 2992.12 3210.58 80.30 o -3 5 1 5275.46 4904.74 108.38 o -2 5 1 4878.85 5051.39 109.99 o -1 5 1 5063.56 4806.85 127.95 o 0 5 1 6573.25 6422.97 166.03 o 1 5 1 3387.57 3342.38 66.04 o 2 5 1 12240.41 12230.78 313.91 o 3 5 1 2658.07 2693.88 62.61 o 4 5 1 4072.71 3983.74 90.17 o 5 5 1 2736.30 2814.60 73.77 o 6 5 1 4103.44 4272.95 127.00 o 7 5 1 1645.20 1736.13 62.35 o 8 5 1 1547.12 1601.15 94.28 o 9 5 1 1805.98 2164.14 171.02 o 10 5 1 753.96 695.57 44.67 o 11 5 1 902.37 1654.61 234.55 o 12 5 1 618.06 625.17 51.03 o -11 6 1 9.68 -176.87 176.87 o -10 6 1 27.48 154.57 114.73 o -9 6 1 6.32 1.59 11.15 o -8 6 1 51.40 50.99 9.56 o -7 6 1 3.17 -6.37 6.37 o -6 6 1 35.74 44.62 7.97 o -5 6 1 213.32 207.24 12.75 o -4 6 1 159.19 164.18 9.56 o -3 6 1 104.01 106.79 7.97 o -2 6 1 0.36 4.78 4.78 o -1 6 1 4.35 -1.59 4.78 o 0 6 1 46.18 58.96 6.37 o 1 6 1 221.43 234.37 9.57 o 2 6 1 2.48 7.97 4.78 o 3 6 1 1.16 7.97 6.37 o 4 6 1 310.44 315.73 12.76 o 5 6 1 2.15 11.15 4.78 o 7 6 1 219.04 221.58 17.53 o 8 6 1 46.29 49.40 11.15 o 9 6 1 1.64 -12.75 12.75 o 10 6 1 10.38 1.59 7.97 o 11 6 1 1.92 1.59 137.03 o 12 6 1 4.05 3.19 272.48 o -11 7 1 232.78 168.96 36.66 o -10 7 1 282.25 247.08 36.66 o -9 7 1 388.53 328.45 23.92 o -8 7 1 946.61 898.53 43.09 o -7 7 1 536.04 518.36 25.52 o -6 7 1 1009.91 978.65 38.32 o -5 7 1 879.04 922.64 30.33 o -4 7 1 566.72 526.47 19.14 o -3 7 1 2410.60 2449.59 49.66 o -2 7 1 1658.54 1655.61 39.99 o 0 7 1 1482.86 1444.02 52.77 o 1 7 1 1563.83 1725.73 51.18 o 2 7 1 1813.80 1697.75 33.60 o 3 7 1 501.14 473.77 15.95 o 4 7 1 1221.30 1217.32 33.55 o 5 7 1 1099.56 1157.77 38.33 o 6 7 1 1072.63 1005.88 44.71 o 7 7 1 626.22 634.88 31.90 o 8 7 1 247.06 272.59 22.32 o 9 7 1 371.04 368.29 27.10 o 10 7 1 564.34 752.73 210.51 o 11 7 1 254.44 79.70 200.84 o -10 8 1 12.60 17.53 25.50 o -9 8 1 25.11 46.21 22.31 o -8 8 1 21.61 25.50 11.15 o -7 8 1 10.94 11.15 6.37 o -6 8 1 22.72 28.68 7.97 o -5 8 1 101.38 103.59 9.56 o -4 8 1 53.00 60.56 6.37 o -1 8 1 156.61 143.46 39.85 o 0 8 1 189.46 231.14 41.45 o 1 8 1 13.22 22.31 4.78 o 2 8 1 28.19 30.28 6.37 o 3 8 1 2.92 -3.19 4.78 o 4 8 1 2.86 6.37 6.37 o 5 8 1 6.81 3.19 6.37 o 6 8 1 9.74 12.75 9.56 o 7 8 1 19.95 11.15 9.56 o 8 8 1 0.43 -15.93 15.93 o 9 8 1 0.36 -81.26 109.95 o 10 8 1 3.27 121.10 140.22 o -9 9 1 450.99 432.10 46.24 o -8 9 1 766.44 722.66 52.64 o -7 9 1 1103.94 1154.07 47.89 o -6 9 1 856.20 848.90 39.89 o -5 9 1 1061.72 1160.54 44.70 o -4 9 1 1309.46 1303.29 47.91 o -3 9 1 2558.32 2675.22 70.44 o -2 9 1 1807.86 1793.95 71.95 o -1 9 1 2775.00 2828.99 147.38 o 0 9 1 2208.42 2457.93 163.22 o 1 9 1 1349.49 1421.82 44.73 o 2 9 1 2271.38 2369.96 78.41 o 3 9 1 2147.79 2316.38 73.59 o 4 9 1 1578.68 1610.68 47.94 o 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25.51 o 5 11 1 193.12 191.27 22.31 o 6 11 1 175.44 153.01 25.50 o 7 11 1 226.26 223.15 31.88 o -5 12 1 18.38 12.75 19.12 o -4 12 1 15.62 -15.93 19.12 o -3 12 1 32.86 23.90 20.72 o -2 12 1 47.23 39.84 19.12 o -1 12 1 0.84 -3.19 11.15 o 0 12 1 6.35 -87.64 137.04 o 1 12 1 4.39 74.89 157.75 o 2 12 1 20.70 132.26 178.47 o 3 12 1 16.20 -12.75 157.75 o 4 12 1 0.05 -17.53 17.53 o 5 12 1 2.25 22.31 23.90 o 6 12 1 0.17 4.78 22.31 o -3 13 1 564.24 590.03 71.76 o -2 13 1 826.49 505.70 197.82 o -1 13 1 620.54 558.19 221.68 o 0 13 1 521.62 495.92 181.78 o 2 13 1 501.27 251.94 267.88 o 3 13 1 485.62 347.60 180.18 o -13 0 2 370.20 398.57 47.83 o -12 0 2 337.54 377.84 41.45 o -11 0 2 1363.89 1400.56 146.92 o -10 0 2 1300.88 1381.50 111.80 o -9 0 2 1303.01 1477.66 146.97 o -8 0 2 3012.36 3019.92 134.72 o -7 0 2 3735.01 3807.39 159.18 o -2 0 2 7611.09 6929.85 454.44 o -1 0 2 39624.33 43548.55 1682.94 o 0 0 2 6760.82 6491.04 210.79 o 1 0 2 1489.88 1325.85 35.40 o 2 0 2 26340.32 27659.19 771.77 o 3 0 2 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