#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218721.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_2218721_Fobs loop_ _publ_author_name 'Gao, Zhongjun' _publ_section_title ; Bis(5-methylpyrazine-2-carboxylato)diphenyltin(IV) ; _journal_coeditor_code HK2458 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m867 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.872 _cell_angle_gamma 90.000 _cell_length_a 12.0296 _cell_length_b 14.6581 _cell_length_c 13.4090 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hk2458Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060615h in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 367.49 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3796.71 4556.68 86.14 o 4 0 0 6194.12 6712.54 132.89 o 6 0 0 172.72 121.68 24.38 o 8 0 0 2427.39 2401.04 120.78 o 10 0 0 2614.76 2508.57 137.91 o 12 0 0 2917.54 3042.78 169.48 o 14 0 0 1030.46 1051.53 132.28 o 1 1 0 286.55 267.38 10.21 o 2 1 0 11540.37 12254.26 180.93 o 3 1 0 165.92 223.68 14.80 o 4 1 0 3193.82 2911.97 50.82 o 5 1 0 2340.18 2300.94 47.53 o 6 1 0 9603.54 9338.96 154.88 o 7 1 0 1181.57 1190.85 46.02 o 8 1 0 5188.65 5199.18 110.40 o 9 1 0 5.20 -30.64 20.43 o 10 1 0 453.97 516.25 54.52 o 11 1 0 11.24 -44.01 29.34 o 12 1 0 84.20 93.27 46.86 o 13 1 0 8.62 -60.83 40.55 o 14 1 0 34.48 43.17 53.19 o 0 2 0 105040.70 100625.17 2359.71 o 1 2 0 12241.23 11978.36 300.59 o 2 2 0 28207.23 30441.35 351.02 o 3 2 0 4515.61 4674.94 90.91 o 4 2 0 2021.29 1898.93 53.94 o 5 2 0 0.11 -15.78 25.25 o 6 2 0 293.20 336.71 28.94 o 7 2 0 109.43 123.83 21.85 o 8 2 0 1314.29 1187.95 67.51 o 9 2 0 0.14 -12.50 21.77 o 10 2 0 3740.89 3733.50 122.28 o 11 2 0 15.13 -47.76 31.84 o 12 2 0 2163.47 2295.34 104.47 o 13 2 0 20.74 -60.34 40.23 o 14 2 0 954.78 973.18 137.04 o 1 3 0 341.92 280.36 10.64 o 2 3 0 9521.29 9569.42 194.65 o 3 3 0 424.18 430.04 16.87 o 4 3 0 9944.20 10028.63 134.09 o 5 3 0 1215.00 1300.59 40.27 o 6 3 0 11817.08 11962.34 192.21 o 7 3 0 375.70 495.63 48.76 o 8 3 0 8809.31 8832.57 162.16 o 9 3 0 589.18 657.43 49.67 o 10 3 0 495.05 513.09 61.43 o 11 3 0 4.48 -50.60 33.73 o 12 3 0 4.75 -23.57 62.79 o 13 3 0 8.55 -11.32 69.56 o 14 3 0 102.74 45.58 75.67 o 0 4 0 15065.54 14962.46 298.75 o 1 4 0 663.46 696.69 24.49 o 2 4 0 9158.36 8905.02 102.30 o 3 4 0 302.07 321.27 16.37 o 4 4 0 10769.95 10929.31 175.19 o 5 4 0 83.20 55.29 14.64 o 6 4 0 1183.20 1061.09 33.14 o 7 4 0 521.07 572.97 34.44 o 8 4 0 1906.52 2033.49 58.69 o 9 4 0 243.23 234.08 30.89 o 10 4 0 1847.69 1784.16 65.95 o 11 4 0 25.19 -45.64 30.43 o 12 4 0 2080.83 2329.76 182.89 o 13 4 0 7.34 14.50 49.66 o 1 5 0 1129.34 1065.38 25.62 o 2 5 0 3403.43 3439.92 47.45 o 3 5 0 268.21 282.31 15.57 o 4 5 0 7835.48 7632.60 176.87 o 5 5 0 1.40 -16.87 11.25 o 6 5 0 8983.91 9545.36 159.28 o 7 5 0 3.67 -23.42 15.61 o 8 5 0 9770.83 10235.56 306.51 o 9 5 0 283.88 320.16 41.09 o 10 5 0 353.02 355.25 50.52 o 11 5 0 108.22 80.52 39.12 o 12 5 0 16.79 62.51 53.68 o 13 5 0 24.15 -65.29 49.90 o 0 6 0 36404.54 36716.12 607.06 o 1 6 0 377.66 390.15 21.63 o 2 6 0 9089.05 9044.08 108.11 o 3 6 0 6434.23 6753.84 102.44 o 4 6 0 4501.78 5081.14 94.05 o 5 6 0 239.73 200.04 26.58 o 6 6 0 48.82 40.74 18.57 o 7 6 0 306.92 327.72 27.03 o 8 6 0 907.11 817.09 50.81 o 9 6 0 282.92 316.26 92.38 o 10 6 0 1797.52 1786.86 92.11 o 11 6 0 0.04 -49.11 32.74 o 12 6 0 1813.03 1899.93 226.00 o 13 6 0 14.07 53.17 55.04 o 1 7 0 5.86 -13.48 8.99 o 2 7 0 142.49 88.42 10.65 o 3 7 0 380.25 357.75 31.45 o 4 7 0 6481.40 6458.14 98.90 o 5 7 0 99.54 150.38 24.83 o 6 7 0 7174.61 7331.71 174.44 o 7 7 0 113.19 55.84 23.00 o 8 7 0 1953.84 1843.15 63.84 o 9 7 0 27.84 -10.04 28.50 o 10 7 0 1223.41 1289.78 97.41 o 11 7 0 2.81 -51.69 34.46 o 12 7 0 75.74 107.79 56.51 o 13 7 0 10.53 -61.75 54.54 o 0 8 0 14232.75 14019.48 260.75 o 1 8 0 168.61 161.68 22.92 o 2 8 0 13182.26 12959.25 153.87 o 3 8 0 2266.00 2287.47 47.69 o 4 8 0 1378.97 1422.96 58.64 o 5 8 0 955.68 992.51 52.41 o 6 8 0 501.11 496.94 48.49 o 7 8 0 3.24 -27.51 18.34 o 8 8 0 298.14 242.73 34.58 o 9 8 0 287.20 236.85 38.19 o 10 8 0 1731.53 1831.96 110.78 o 11 8 0 8.20 -50.92 33.95 o 12 8 0 1018.49 1213.58 101.72 o 1 9 0 298.30 341.02 23.55 o 2 9 0 2199.03 2097.75 75.09 o 3 9 0 1104.06 1133.97 48.53 o 4 9 0 7311.16 6970.34 137.16 o 5 9 0 186.05 131.55 27.66 o 6 9 0 2575.96 2512.27 96.10 o 7 9 0 158.51 78.78 26.01 o 8 9 0 1087.42 1075.53 53.34 o 9 9 0 215.40 206.51 36.76 o 10 9 0 989.99 1020.96 71.93 o 11 9 0 34.53 25.50 40.87 o 12 9 0 100.77 75.15 61.62 o 0 10 0 5310.68 5148.39 124.90 o 1 10 0 34.30 -13.29 18.02 o 2 10 0 3305.41 3092.21 80.10 o 3 10 0 138.31 96.72 27.47 o 4 10 0 1404.82 1392.84 57.29 o 5 10 0 975.51 940.11 49.81 o 6 10 0 15.82 -7.14 24.28 o 7 10 0 0.95 -27.01 23.49 o 8 10 0 475.92 556.84 47.21 o 9 10 0 103.92 104.29 35.17 o 10 10 0 583.89 641.58 53.73 o 11 10 0 11.60 -50.03 41.91 o 1 11 0 459.46 582.41 55.40 o 2 11 0 773.79 722.59 42.82 o 3 11 0 1743.65 1636.74 62.29 o 4 11 0 2788.19 2761.75 98.71 o 5 11 0 11.64 -14.45 28.25 o 6 11 0 2522.10 2435.95 71.72 o 7 11 0 267.04 246.31 37.94 o 8 11 0 2174.74 2164.73 74.38 o 9 11 0 105.49 126.53 37.33 o 10 11 0 283.25 281.27 46.40 o 11 11 0 73.71 33.93 45.44 o 0 12 0 10.73 2.98 39.33 o 1 12 0 305.24 266.33 58.92 o 2 12 0 1947.86 1719.82 99.63 o 3 12 0 374.54 481.85 46.21 o 4 12 0 2696.87 2689.10 189.21 o 5 12 0 490.39 568.94 49.95 o 6 12 0 28.62 3.02 26.58 o 7 12 0 47.79 2.82 29.84 o 8 12 0 231.36 214.45 38.74 o 9 12 0 133.43 72.81 36.14 o 10 12 0 455.14 493.80 51.34 o 1 13 0 83.90 113.51 60.11 o 2 13 0 203.53 220.40 47.81 o 3 13 0 1022.00 878.16 68.59 o 4 13 0 508.99 460.34 47.53 o 5 13 0 14.10 -39.02 27.98 o 6 13 0 2106.09 2107.85 71.98 o 7 13 0 37.05 44.95 33.91 o 8 13 0 916.72 1007.65 60.98 o 9 13 0 25.15 15.76 33.84 o 0 14 0 393.32 446.74 78.50 o 1 14 0 10.09 -40.44 30.16 o 2 14 0 1348.36 1275.70 129.52 o 3 14 0 128.75 150.51 46.87 o 4 14 0 1030.59 1071.67 86.44 o 5 14 0 353.52 350.75 81.70 o 6 14 0 6.38 -36.40 28.43 o 7 14 0 158.66 260.05 40.31 o 8 14 0 178.26 102.53 52.38 o 1 15 0 271.16 409.83 56.39 o 2 15 0 173.33 124.46 57.80 o 3 15 0 103.92 7.68 45.02 o 4 15 0 370.06 367.03 63.42 o 5 15 0 9.88 -36.34 44.11 o 6 15 0 412.48 409.93 71.75 o 7 15 0 8.79 -87.09 60.93 o 0 16 0 1453.73 1422.59 126.62 o 1 16 0 5.06 -11.89 53.03 o 2 16 0 560.32 702.50 146.65 o 3 16 0 53.53 43.43 45.39 o 4 16 0 154.77 66.43 50.59 o 5 16 0 216.27 245.00 64.34 o 1 17 0 177.76 238.56 53.17 o 2 17 0 146.42 226.02 60.02 o 3 17 0 136.73 153.84 60.18 o -13 0 1 752.17 898.54 118.43 o -11 0 1 3634.13 3609.01 178.42 o -9 0 1 4791.10 4609.66 185.12 o -7 0 1 5269.63 5113.49 179.31 o -5 0 1 3173.31 2782.45 106.04 o -3 0 1 24721.33 27460.79 643.23 o -1 0 1 78563.98 87882.78 2015.01 o 1 0 1 45140.20 47420.61 1087.48 o 3 0 1 1545.02 1898.85 71.64 o 5 0 1 7080.57 6963.79 204.78 o 7 0 1 816.66 723.26 45.19 o 9 0 1 377.21 373.18 46.55 o 11 0 1 859.22 946.21 96.07 o 13 0 1 1235.02 1209.72 119.62 o -14 1 1 5.86 -65.94 43.96 o -13 1 1 835.65 900.32 82.06 o -12 1 1 22.37 -53.43 37.11 o -11 1 1 118.70 126.11 39.32 o -10 1 1 0.99 -30.92 29.44 o -9 1 1 52.25 14.32 29.02 o -8 1 1 308.08 392.39 42.81 o -7 1 1 106.62 36.33 23.33 o -6 1 1 1005.61 889.51 44.40 o -5 1 1 29702.13 31929.55 539.28 o -4 1 1 1633.25 1974.61 56.29 o -3 1 1 101831.37 108668.27 2870.09 o -2 1 1 1099.91 1013.00 25.05 o -1 1 1 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