#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214258.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_2214258_Fobs loop_ _publ_author_name 'Li, Tian-Duo' 'You, Hai-Ying' _publ_section_title ; catena-Poly[[tri-n-butyltin(IV)]-\m-pyridine-3-carboxylato-\k^2^N:O] ; _journal_coeditor_code HK2268 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1870 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.864 _cell_angle_gamma 90.000 _cell_length_a 9.5939 _cell_length_b 24.2864 _cell_length_c 9.7147 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file hk2268Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 5 3 -11 1088.25 962.12 112.61 o 6 4 -11 4.27 107.14 62.39 o 5 5 -11 761.90 724.61 100.42 o 4 6 -11 1701.79 1528.75 147.38 o 6 6 -11 1417.93 1291.40 129.98 o 3 7 -11 925.03 839.45 109.88 o 5 7 -11 824.98 882.21 106.63 o 4 8 -11 4.37 24.61 60.40 o 6 2 -10 55.09 79.92 54.69 o 5 3 -10 1378.62 1363.60 129.36 o 4 4 -10 2998.27 2794.80 201.69 o 6 4 -10 1777.57 1899.32 154.22 o 3 5 -10 1355.45 1264.80 130.85 o 5 5 -10 925.94 952.80 111.99 o 2 6 -10 10.18 107.26 67.86 o 4 6 -10 26.96 136.60 65.63 o 6 6 -10 3.10 84.89 58.29 o 3 7 -10 1528.91 1494.83 143.90 o 5 7 -10 1112.41 1053.47 115.97 o 7 7 -10 590.55 612.25 82.90 o 2 8 -10 2083.68 1748.46 157.45 o 4 8 -10 2524.72 2441.13 187.65 o 6 8 -10 1479.85 1274.75 125.26 o 1 9 -10 519.18 519.78 103.53 o 3 9 -10 1352.97 1111.15 121.93 o 5 9 -10 953.65 905.07 103.53 o 7 9 -10 570.12 564.40 83.52 o 2 10 -10 9.36 26.35 51.83 o 4 10 -10 9.87 85.01 54.81 o 6 10 -10 21.20 140.08 61.53 o 1 11 -10 763.00 580.93 86.25 o 3 11 -10 676.87 542.15 90.11 o 5 11 -10 631.46 708.70 95.57 o 7 11 -10 568.27 685.45 91.85 o 2 12 -10 1091.68 778.06 99.18 o 4 12 -10 1398.23 1131.90 119.20 o 6 12 -10 1131.88 1033.22 113.36 o 3 13 -10 544.13 483.12 92.34 o 5 13 -10 489.31 472.79 78.67 o 4 14 -10 2.84 33.68 58.17 o 5 1 -9 2601.72 2783.74 189.01 o 4 2 -9 5777.23 5646.01 311.67 o 6 2 -9 3708.07 3684.44 221.94 o 3 3 -9 2677.21 2645.68 188.52 o 5 3 -9 2462.35 2278.96 168.01 o 2 4 -9 116.59 136.72 75.32 o 4 4 -9 22.95 83.03 52.70 o 6 4 -9 6.90 86.01 55.81 o 1 5 -9 1669.69 1504.89 140.92 o 3 5 -9 1987.64 1901.31 154.59 o 5 5 -9 1238.94 1216.80 118.58 o 7 5 -9 1220.04 1183.11 112.24 o 2 6 -9 4038.82 3472.06 228.90 o 4 6 -9 3299.17 3034.39 203.18 o 6 6 -9 2325.27 2170.35 160.80 o 1 7 -9 1698.89 1444.50 139.30 o 3 7 -9 2495.28 1928.77 157.08 o 5 7 -9 1098.81 1155.77 113.85 o 7 7 -9 855.19 1104.31 108.87 o 0 8 -9 21.02 48.60 59.53 o 2 8 -9 49.24 76.19 59.91 o 4 8 -9 10.83 65.87 60.16 o 6 8 -9 6.61 118.07 54.94 o 1 9 -9 1080.09 933.91 110.75 o 3 9 -9 1153.14 963.49 108.62 o 5 9 -9 991.49 1077.35 109.62 o 7 9 -9 917.72 908.80 101.54 o 0 10 -9 2155.40 1723.36 152.97 o 2 10 -9 2290.91 1909.51 159.19 o 4 10 -9 2197.50 2358.62 175.72 o 6 10 -9 1898.58 1698.25 144.03 o -1 11 -9 856.63 690.65 71.85 o 1 11 -9 1164.45 865.06 106.39 o 3 11 -9 1452.62 1188.58 120.44 o 5 11 -9 805.57 811.24 97.94 o 7 11 -9 749.93 846.91 99.43 o 0 12 -9 21.34 124.91 66.50 o 2 12 -9 11.57 35.30 52.57 o 4 12 -9 24.07 67.12 51.83 o 6 12 -9 47.46 127.77 58.92 o 8 12 -9 5.42 79.55 58.04 o 1 13 -9 646.05 505.98 82.78 o 3 13 -9 913.29 813.35 103.16 o 5 13 -9 1130.08 1004.88 110.50 o 7 13 -9 649.68 677.50 93.46 o 0 14 -9 1174.84 929.87 79.76 o 2 14 -9 1433.96 1122.33 116.09 o 4 14 -9 1805.03 1664.95 146.64 o 6 14 -9 1246.95 1219.16 121.44 o 1 15 -9 641.91 466.45 79.54 o 3 15 -9 681.53 526.86 81.28 o 5 15 -9 668.04 692.04 92.47 o 7 15 -9 426.93 501.88 97.56 o 2 16 -9 10.11 33.93 50.96 o 4 16 -9 15.75 17.77 53.94 o 6 16 -9 21.72 29.95 56.55 o 3 17 -9 740.11 546.12 83.27 o 5 17 -9 450.13 471.42 78.80 o 4 18 -9 979.67 736.66 94.95 o 4 0 -8 8087.31 7919.38 390.70 o 6 0 -8 4277.43 4431.91 237.97 o 3 1 -8 3245.47 3925.14 234.74 o 5 1 -8 3674.75 3531.43 148.09 o 2 2 -8 130.32 141.57 69.73 o 4 2 -8 10.19 101.05 51.83 o 6 2 -8 13.08 114.10 52.95 o 3 3 -8 3977.26 4338.96 250.90 o 5 3 -8 2133.39 2330.28 160.06 o -4 4 -8 989.31 858.10 113.73 o 2 4 -8 7405.62 6177.39 330.93 o 4 4 -8 6122.74 5326.52 292.03 o 6 4 -8 4285.43 4324.67 240.21 o -3 5 -8 868.82 850.52 111.62 o 1 5 -8 1724.83 1749.08 148.63 o 3 5 -8 2071.76 1972.02 152.10 o 5 5 -8 1381.61 1476.31 123.52 o 7 5 -8 1406.35 1400.38 121.66 o -2 6 -8 6.76 5.59 67.24 o 0 6 -8 178.28 186.69 81.41 o 2 6 -8 464.59 521.64 97.94 o 4 6 -8 128.50 156.23 59.04 o -3 7 -8 442.85 611.13 121.68 o -1 7 -8 2026.21 2178.68 174.47 o 1 7 -8 4126.21 3777.39 238.47 o 3 7 -8 3574.42 3504.87 215.98 o 5 7 -8 1841.29 1698.00 136.32 o 7 7 -8 1240.62 1265.43 115.82 o -2 8 -8 1508.98 1387.83 138.81 o 0 8 -8 4013.58 4152.68 257.61 o 2 8 -8 6353.41 5138.25 288.43 o 4 8 -8 4007.05 3879.29 231.39 o 6 8 -8 2675.25 2830.46 185.78 o -3 9 -8 455.94 682.47 129.64 o -1 9 -8 1344.74 1251.75 157.35 o 1 9 -8 1805.53 1707.32 146.64 o 3 9 -8 2235.67 2064.47 155.96 o 5 9 -8 1172.22 1127.92 108.25 o 7 9 -8 1376.44 1287.42 115.07 o -2 10 -8 11.53 49.34 68.73 o 0 10 -8 18.20 87.94 42.50 o 2 10 -8 136.20 219.12 68.73 o 4 10 -8 366.87 268.72 74.08 o 6 10 -8 9.58 114.35 54.69 o 8 10 -8 21.23 66.37 50.59 o -3 11 -8 458.27 622.45 119.32 o -1 11 -8 929.34 935.16 78.83 o 1 11 -8 1859.57 1680.36 140.92 o 3 11 -8 2925.85 2494.32 176.96 o 5 11 -8 2203.14 2048.44 153.35 o 7 11 -8 806.36 978.90 102.66 o -2 12 -8 1126.99 1047.92 85.67 o 0 12 -8 2385.56 1910.39 111.24 o 2 12 -8 3564.61 2882.41 197.09 o 4 12 -8 4300.62 3683.44 228.28 o 6 12 -8 2471.16 2165.63 163.16 o 8 12 -8 944.37 974.18 102.41 o -1 13 -8 610.85 632.02 75.91 o 1 13 -8 1180.49 1120.99 79.16 o 3 13 -8 2046.99 1749.33 143.78 o 5 13 -8 1299.12 1167.20 114.48 o 7 13 -8 654.45 796.45 93.84 o -2 14 -8 28.57 -4.50 45.62 o 0 14 -8 16.06 72.48 42.89 o 2 14 -8 10.79 62.52 56.55 o 4 14 -8 43.01 108.38 52.20 o 6 14 -8 62.73 64.51 51.33 o 8 14 -8 14.92 48.35 51.95 o -1 15 -8 627.84 568.56 70.00 o 1 15 -8 755.56 510.33 81.78 o 3 15 -8 1315.32 1065.04 112.49 o 5 15 -8 1199.05 1110.15 114.72 o 7 15 -8 642.69 763.63 93.71 o 0 16 -8 1063.25 878.35 101.91 o 2 16 -8 1446.83 1101.45 115.72 o 4 16 -8 1788.90 1566.16 136.45 o 6 16 -8 1360.32 1334.15 126.88 o 8 16 -8 681.26 899.73 106.01 o -1 17 -8 529.29 652.10 68.72 o 1 17 -8 586.62 468.69 73.33 o 3 17 -8 827.61 731.82 93.84 o 5 17 -8 738.86 719.27 93.59 o 7 17 -8 473.55 518.91 83.02 o 0 18 -8 12.69 86.38 60.16 o 2 18 -8 14.45 -17.27 46.24 o 4 18 -8 29.68 56.18 53.07 o 6 18 -8 3.73 67.99 59.16 o 1 19 -8 447.63 446.70 90.98 o 3 19 -8 418.64 363.17 82.15 o 5 19 -8 361.25 372.87 86.38 o 2 20 -8 767.95 563.78 83.65 o 4 20 -8 661.24 599.57 90.73 o -5 1 -7 350.47 441.85 115.35 o -3 1 -7 951.68 931.55 114.23 o 3 1 -7 3209.99 4108.32 229.52 o 5 1 -7 2370.50 2393.29 105.78 o -4 2 -7 1136.06 893.02 119.32 o -2 2 -7 3898.82 4421.72 273.51 o 2 2 -7 8856.99 9584.21 453.08 o 4 2 -7 7432.54 7602.37 365.23 o 6 2 -7 3767.24 4027.42 219.96 o -5 3 -7 236.12 242.36 93.59 o -3 3 -7 1035.40 1017.81 121.44 o 1 3 -7 5909.47 5853.92 308.68 o 3 3 -7 5669.40 5518.39 286.44 o 5 3 -7 2417.09 2498.05 157.32 o -4 4 -7 29.00 48.35 82.78 o -2 4 -7 119.30 258.90 92.34 o 0 4 -7 737.24 718.40 90.36 o 2 4 -7 474.40 582.55 80.91 o 4 4 -7 137.54 221.86 58.92 o 6 4 -7 118.87 205.45 56.18 o -5 5 -7 501.48 707.34 130.63 o -3 5 -7 912.58 1172.30 125.29 o -1 5 -7 1726.74 1657.74 143.41 o 1 5 -7 1502.38 1328.06 118.06 o 3 5 -7 2330.61 2217.20 155.34 o 5 5 -7 2592.44 2501.28 161.05 o 7 5 -7 2400.00 2405.96 154.22 o -4 6 -7 1140.68 1127.05 126.03 o -2 6 -7 2979.73 3570.61 230.39 o 0 6 -7 3774.20 4152.90 177.64 o 2 6 -7 5884.74 5647.75 295.51 o 4 6 -7 4989.92 4701.20 258.60 o 6 6 -7 5923.60 5259.66 280.10 o -3 7 -7 822.97 938.39 111.00 o -1 7 -7 2223.78 2228.03 118.35 o 1 7 -7 2738.25 3063.34 194.73 o 3 7 -7 5099.90 4504.61 246.55 o 5 7 -7 3653.31 3334.25 203.18 o 7 7 -7 2377.00 2469.96 161.55 o -4 8 -7 17.37 130.63 82.90 o -2 8 -7 1.97 10.56 54.31 o 0 8 -7 46.58 134.10 57.67 o 2 8 -7 443.41 523.51 73.95 o 4 8 -7 458.73 493.18 71.72 o 6 8 -7 421.94 549.24 72.83 o -3 9 -7 778.05 776.69 105.76 o -1 9 -7 927.94 1184.10 153.20 o 1 9 -7 915.16 947.15 67.79 o 3 9 -7 981.47 802.41 88.62 o 5 9 -7 1057.27 1004.01 97.07 o 7 9 -7 907.31 1054.84 101.29 o -4 10 -7 931.86 1146.08 130.63 o -2 10 -7 1921.10 1790.17 109.28 o 0 10 -7 3107.78 2566.97 125.24 o 2 10 -7 4219.28 3863.26 225.67 o 4 10 -7 3871.53 3702.21 217.72 o 6 10 -7 3564.94 3215.94 206.66 o 8 10 -7 1344.31 1499.30 125.39 o -3 11 -7 676.67 721.13 132.62 o -1 11 -7 1361.70 1370.67 123.21 o 1 11 -7 1872.69 1873.55 108.11 o 3 11 -7 4229.61 3638.46 216.48 o 5 11 -7 3679.91 3012.89 196.84 o 7 11 -7 1721.21 1549.01 128.99 o -4 12 -7 6.07 203.71 93.09 o -2 12 -7 3.13 -5.72 48.88 o 0 12 -7 19.82 16.91 34.98 o 2 12 -7 428.03 497.29 75.32 o 4 12 -7 743.21 602.93 77.93 o 6 12 -7 453.92 534.07 74.82 o 8 12 -7 14.46 20.38 45.49 o -3 13 -7 478.83 572.53 64.32 o -1 13 -7 939.39 864.78 73.68 o 1 13 -7 1459.58 1305.39 147.90 o 3 13 -7 1720.76 1333.15 118.55 o 5 13 -7 572.94 555.08 74.82 o 7 13 -7 306.23 361.06 77.18 o -2 14 -7 1214.87 1269.49 91.27 o 0 14 -7 2155.59 2095.09 112.35 o 2 14 -7 3150.11 2759.13 183.79 o 4 14 -7 2455.42 2276.60 163.04 o 6 14 -7 1290.46 1270.89 119.05 o 8 14 -7 642.34 730.70 93.96 o -3 15 -7 418.30 576.42 108.32 o -1 15 -7 1013.90 981.84 79.93 o 1 15 -7 1787.43 1399.76 124.02 o 3 15 -7 1823.80 1543.66 129.11 o 5 15 -7 1028.60 836.46 94.08 o 7 15 -7 572.83 634.88 90.98 o -2 16 -7 9.77 27.31 48.15 o 0 16 -7 32.53 86.16 41.23 o 2 16 -7 138.91 199.12 62.27 o 4 16 -7 127.36 128.89 55.56 o 6 16 -7 47.53 72.71 50.96 o 8 16 -7 18.32 50.96 65.87 o -1 17 -7 544.04 707.98 115.03 o 1 17 -7 566.96 542.77 78.80 o 3 17 -7 625.57 457.63 72.34 o 5 17 -7 359.45 333.35 80.54 o 7 17 -7 217.26 340.43 84.27 o -2 18 -7 805.14 980.69 109.31 o 0 18 -7 1428.03 1148.81 116.71 o 2 18 -7 1754.03 1369.81 124.77 o 4 18 -7 1053.90 897.74 101.29 o 6 18 -7 749.27 634.75 90.60 o -1 19 -7 575.57 541.28 81.28 o 1 19 -7 791.31 615.35 84.76 o 3 19 -7 859.92 787.75 95.95 o 5 19 -7 435.69 477.53 76.81 o 7 19 -7 312.07 367.15 96.44 o 0 20 -7 27.65 -17.15 52.21 o 2 20 -7 31.74 49.09 50.83 o 4 20 -7 8.30 55.43 53.69 o 6 20 -7 35.22 17.52 60.16 o 1 21 -7 414.24 439.24 93.09 o 3 21 -7 364.63 434.14 72.96 o 5 21 -7 313.08 431.53 92.34 o 2 22 -7 702.50 644.07 88.37 o 4 22 -7 616.77 562.41 83.15 o 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o -1 5 -6 3615.48 4125.72 170.33 o 1 5 -6 3632.71 4718.60 252.02 o 3 5 -6 3469.74 3616.83 199.45 o 5 5 -6 2119.91 2153.20 137.07 o 7 5 -6 967.48 1040.30 89.98 o -6 6 -6 13.57 22.12 77.18 o -4 6 -6 51.69 -11.31 65.25 o -2 6 -6 131.27 98.44 70.60 o 0 6 -6 97.02 36.25 68.05 o 2 6 -6 158.90 88.99 47.73 o 4 6 -6 144.60 225.34 52.70 o 6 6 -6 108.63 194.39 51.21 o -5 7 -6 418.03 554.09 115.59 o -3 7 -6 1114.81 1082.07 122.68 o -1 7 -6 3547.44 4031.62 187.46 o 1 7 -6 5141.44 5100.60 187.56 o 3 7 -6 2976.93 2729.68 167.27 o 5 7 -6 2033.20 1949.90 133.09 o 7 7 -6 2113.47 1869.87 131.10 o -4 8 -6 1305.98 1451.83 142.16 o -2 8 -6 3313.14 3890.95 168.03 o 0 8 -6 5521.31 5896.10 231.70 o 2 8 -6 8311.80 8150.40 387.22 o 4 8 -6 3602.16 3482.87 198.71 o 6 8 -6 2827.75 2626.41 167.02 o -5 9 -6 506.37 669.05 124.42 o -3 9 -6 1012.41 992.21 114.60 o -1 9 -6 2923.84 2910.09 134.75 o 1 9 -6 3430.73 3420.75 139.53 o 3 9 -6 3071.54 2737.51 165.40 o 5 9 -6 1008.32 959.02 89.98 o 7 9 -6 626.71 585.40 75.19 o -4 10 -6 15.43 43.63 70.22 o -2 10 -6 7.46 -37.06 40.29 o 0 10 -6 44.63 21.18 29.16 o 2 10 -6 10.71 41.14 42.13 o 4 10 -6 428.99 347.64 58.54 o 6 10 -6 201.14 249.82 64.01 o 8 10 -6 75.28 126.03 50.71 o -5 11 -6 219.13 432.40 108.75 o -3 11 -6 906.26 944.93 79.68 o -1 11 -6 1481.17 1516.64 100.22 o 1 11 -6 1893.86 1951.81 97.18 o 3 11 -6 2175.72 1985.19 139.06 o 5 11 -6 2614.98 2252.61 157.20 o 7 11 -6 1190.54 1035.58 102.29 o -4 12 -6 1086.33 1150.30 128.27 o -2 12 -6 2491.80 2310.27 121.64 o 0 12 -6 3710.20 3170.99 137.95 o 2 12 -6 3610.93 3377.45 185.35 o 4 12 -6 2849.90 2350.79 165.15 o 6 12 -6 2833.96 2824.87 183.67 o 8 12 -6 1304.31 1320.85 120.42 o -5 13 -6 298.22 491.44 110.25 o -3 13 -6 912.24 831.75 77.44 o -1 13 -6 1354.91 1235.05 83.15 o 1 13 -6 1476.57 1387.53 105.81 o 3 13 -6 1232.60 1080.95 101.04 o 5 13 -6 802.58 757.79 87.87 o 7 13 -6 563.49 509.59 75.57 o -4 14 -6 16.14 -37.54 71.34 o -2 14 -6 62.60 26.49 44.71 o 0 14 -6 24.30 9.58 31.93 o 2 14 -6 95.89 94.58 49.84 o 4 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