#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200831.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_2200831_Fobs loop_ _publ_author_name 'Amini, Mostafa M.' 'Azadmeher, Amirreza' 'Yousefi, Mohammad' 'Foladi, Shahrbano' 'Ng, Seik Weng' _publ_section_title ; Diaquadichlorodiphenyltin(IV) 18-crown-6 ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m58 _journal_page_last m60 _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 84.116 _cell_angle_beta 82.041 _cell_angle_gamma 75.302 _cell_length_a 8.0970 _cell_length_b 12.3550 _cell_length_c 14.7011 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.7988 _[local]_cod_data_source_file bt6102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C6H5)2SnCl2^.^2H2O^.^18-crown-6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.59 _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 18.73 45.86 8.19 o 2 0 0 21537.92 22188.09 164.06 o 3 0 0 35.15 69.90 18.35 o 4 0 0 2946.48 2901.05 58.38 o -9 1 0 284.78 282.49 58.90 o -8 1 0 29.75 24.36 41.49 o -7 1 0 568.32 543.25 45.15 o -6 1 0 233.02 222.61 33.76 o -5 1 0 1020.00 983.88 44.11 o -4 1 0 633.62 885.77 17.61 o -3 1 0 25378.55 24344.53 194.71 o -2 1 0 16.73 29.93 7.84 o -1 1 0 1899.97 1856.72 20.05 o 0 1 0 3.44 3.14 9.98 o 1 1 0 2115.34 2291.82 27.48 o 2 1 0 273.07 338.16 15.87 o 3 1 0 9018.20 9029.27 89.34 o 4 1 0 2110.25 2667.87 53.65 o 5 1 0 4405.84 4328.66 68.72 o 6 1 0 1212.92 1169.72 48.25 o -9 2 0 21.96 -7.07 52.10 o -8 2 0 218.75 261.79 50.24 o -7 2 0 9.33 -23.77 39.58 o -6 2 0 1405.62 1349.67 39.13 o -5 2 0 0.03 -1.43 17.71 o -4 2 0 6169.87 5955.08 88.02 o -3 2 0 41.97 44.03 10.62 o -2 2 0 1100.31 1051.55 16.09 o -1 2 0 7.89 20.50 7.41 o 0 2 0 2185.09 2262.08 22.44 o 1 2 0 92.02 92.15 8.76 o 2 2 0 6924.39 7008.31 163.90 o 3 2 0 152.21 142.73 11.31 o 4 2 0 12909.30 13103.10 242.38 o 5 2 0 587.04 509.19 42.13 o -8 3 0 1.12 5.52 44.04 o -7 3 0 1097.08 1081.21 60.33 o -6 3 0 0.70 -0.67 26.16 o -5 3 0 401.90 380.68 28.30 o -4 3 0 127.32 220.46 20.08 o -3 3 0 2073.03 1803.84 23.89 o -2 3 0 970.95 951.27 17.42 o -1 3 0 10738.08 10281.13 96.12 o 0 3 0 78.86 91.86 8.63 o 1 3 0 25142.73 24651.37 206.17 o 2 3 0 4310.59 4142.06 99.82 o 3 3 0 8361.10 8037.26 99.85 o 4 3 0 1360.54 1489.35 33.07 o 5 3 0 946.36 1045.77 42.62 o -8 4 0 256.41 250.82 47.33 o -7 4 0 9.21 -1.79 45.90 o -6 4 0 903.28 873.94 41.50 o -5 4 0 330.26 328.45 30.95 o -4 4 0 5814.24 5575.33 82.60 o -3 4 0 496.91 480.45 18.53 o -2 4 0 11960.65 11808.21 58.99 o -1 4 0 2284.38 2224.23 24.60 o 0 4 0 12742.29 12680.13 106.67 o 1 4 0 1107.44 1103.21 18.40 o 2 4 0 1928.50 1883.74 22.15 o 3 4 0 437.93 415.91 17.85 o 4 4 0 4599.27 4738.35 101.43 o 5 4 0 832.94 860.12 24.37 o 6 4 0 1817.08 1821.28 40.34 o 7 4 0 155.42 166.17 36.52 o -8 5 0 0.02 -29.41 50.24 o -7 5 0 77.47 106.89 37.81 o -6 5 0 3.76 16.56 29.13 o -5 5 0 1453.02 1398.27 43.29 o -4 5 0 949.97 1105.41 31.51 o -3 5 0 2692.57 2617.76 35.49 o -2 5 0 620.52 566.73 19.14 o -1 5 0 8212.74 8135.69 87.79 o 0 5 0 395.16 415.70 15.94 o 1 5 0 1772.37 1740.38 21.64 o 2 5 0 503.83 534.93 18.70 o 3 5 0 221.46 200.59 14.44 o 4 5 0 187.93 334.27 21.90 o 5 5 0 1706.84 1697.88 32.91 o 6 5 0 660.50 646.03 40.00 o 7 5 0 4934.26 5106.23 91.09 o 8 5 0 42.71 65.58 43.80 o 9 5 0 1650.15 1706.29 71.70 o -7 6 0 32.38 32.49 38.39 o -6 6 0 14.21 22.15 32.48 o -5 6 0 123.17 115.03 30.56 o -4 6 0 1994.34 1966.37 39.50 o -3 6 0 1525.45 1488.16 39.03 o -2 6 0 1041.53 936.50 23.07 o -1 6 0 475.76 449.57 19.29 o 0 6 0 5939.30 6097.73 40.63 o 1 6 0 1373.94 1394.19 22.77 o 2 6 0 7062.59 7085.47 55.49 o 3 6 0 696.25 660.59 21.01 o 4 6 0 3552.89 3486.00 43.49 o 5 6 0 306.62 277.37 25.06 o 6 6 0 233.04 257.01 26.74 o 7 6 0 5.39 8.39 34.52 o 8 6 0 605.08 613.83 50.35 o 9 6 0 191.61 174.63 48.13 o -7 7 0 786.98 817.93 57.83 o -6 7 0 0.64 -13.80 33.81 o -5 7 0 1879.22 1781.54 55.59 o -4 7 0 88.47 107.83 23.69 o -3 7 0 2982.81 2840.61 42.54 o -2 7 0 632.81 610.40 22.98 o -1 7 0 3692.81 3621.46 38.28 o 0 7 0 529.82 526.44 19.37 o 1 7 0 445.00 402.77 18.52 o 2 7 0 111.82 127.26 15.20 o 3 7 0 389.42 378.76 21.00 o 4 7 0 55.86 130.16 19.96 o 5 7 0 186.98 202.12 24.64 o 6 7 0 83.64 61.49 25.41 o 7 7 0 1535.68 1502.73 44.66 o 8 7 0 1.91 4.09 35.25 o 9 7 0 911.25 918.07 62.28 o -7 8 0 5.97 13.59 62.52 o -6 8 0 1186.19 1133.66 63.13 o -5 8 0 507.08 456.60 48.10 o -4 8 0 3225.63 3171.08 53.65 o -3 8 0 693.45 649.71 30.16 o -2 8 0 1568.25 1557.42 35.75 o -1 8 0 25.59 28.32 15.55 o 0 8 0 1552.34 1579.62 30.27 o 1 8 0 476.01 453.74 21.99 o 2 8 0 150.09 127.05 17.15 o 3 8 0 15.32 1.34 15.75 o 4 8 0 1334.27 1187.76 32.72 o 5 8 0 247.70 217.17 28.80 o 6 8 0 1331.54 1414.19 45.37 o 7 8 0 77.52 58.76 31.45 o 8 8 0 928.86 918.62 60.73 o 9 8 0 19.36 85.33 49.00 o -6 9 0 0.78 2.50 41.86 o -5 9 0 1062.28 1072.82 58.42 o -4 9 0 245.37 286.89 32.82 o -3 9 0 1766.06 1832.53 42.25 o -2 9 0 39.75 30.26 20.91 o -1 9 0 2046.82 2073.00 35.39 o 0 9 0 593.65 603.25 28.54 o 1 9 0 2862.98 2874.74 43.27 o 2 9 0 625.49 608.12 25.81 o 3 9 0 4826.64 4589.61 161.14 o 4 9 0 78.46 130.25 23.83 o 5 9 0 734.28 726.63 38.18 o 6 9 0 6.95 1.65 31.08 o 7 9 0 1463.38 1421.71 52.98 o 8 9 0 405.37 402.77 44.89 o 9 9 0 667.16 735.96 70.90 o -5 10 0 48.46 54.44 43.84 o -4 10 0 2948.68 2943.33 60.67 o -3 10 0 0.23 8.04 25.99 o -2 10 0 2383.78 2402.78 47.35 o -1 10 0 9.76 2.47 26.00 o 0 10 0 2931.52 3019.70 46.38 o 1 10 0 62.77 52.49 21.30 o 2 10 0 136.68 136.06 24.12 o 3 10 0 115.05 84.00 23.82 o 4 10 0 68.57 53.31 24.38 o 5 10 0 22.76 23.50 28.62 o 6 10 0 608.42 580.08 45.55 o 7 10 0 60.88 40.02 37.70 o 8 10 0 1134.28 1103.44 57.41 o -5 11 0 945.04 972.55 98.17 o -4 11 0 3.05 15.61 42.54 o -3 11 0 3162.99 3243.06 68.20 o -2 11 0 13.57 -7.60 28.78 o -1 11 0 1759.30 1787.60 52.57 o 0 11 0 270.56 270.59 26.77 o 1 11 0 390.17 412.24 31.00 o 2 11 0 354.84 370.74 30.74 o 3 11 0 1016.27 1035.51 47.68 o 4 11 0 211.96 256.10 30.18 o 5 11 0 1143.84 1100.85 44.77 o 6 11 0 54.65 67.70 37.34 o 7 11 0 1146.18 1172.38 58.18 o 8 11 0 685.08 737.64 57.58 o -3 12 0 41.24 26.36 38.36 o -2 12 0 380.99 394.27 41.50 o -1 12 0 14.34 26.92 32.90 o 0 12 0 1847.77 1873.83 46.63 o 1 12 0 145.56 158.74 27.62 o 2 12 0 3000.08 2929.04 63.16 o 3 12 0 870.79 837.18 49.34 o 4 12 0 1955.23 1935.59 59.47 o 5 12 0 8.58 6.29 32.47 o 6 12 0 1004.87 933.99 75.69 o 7 12 0 9.30 66.88 46.02 o -3 13 0 1024.42 1150.87 194.68 o -2 13 0 190.50 214.58 42.85 o -1 13 0 2058.82 1972.07 61.30 o 0 13 0 385.78 420.40 45.79 o 1 13 0 1593.92 1588.88 64.75 o 2 13 0 1.34 -31.98 31.98 o 3 13 0 1453.87 1387.65 55.40 o 4 13 0 43.67 76.51 41.51 o 5 13 0 660.31 678.30 67.22 o 6 13 0 12.08 6.72 44.67 o 7 13 0 1677.39 1633.76 68.44 o -1 14 0 22.81 42.91 42.32 o 0 14 0 370.53 357.03 46.89 o 1 14 0 98.37 108.40 33.76 o 2 14 0 210.69 273.99 45.57 o 3 14 0 202.60 194.25 42.34 o 4 14 0 1513.47 1380.49 108.19 o 5 14 0 41.18 16.07 53.82 o 2 15 0 88.88 59.79 46.85 o 3 15 0 1623.57 1650.44 67.92 o 4 15 0 50.59 -12.25 74.26 o -4 -15 1 1009.04 941.89 86.31 o -3 -15 1 10.01 -43.80 43.80 o -2 -15 1 431.98 427.46 57.35 o -5 -14 1 1666.12 1770.99 71.76 o -4 -14 1 140.74 107.08 48.42 o -3 -14 1 2654.04 2525.17 71.22 o -2 -14 1 64.17 29.83 41.13 o -1 -14 1 888.17 875.46 50.03 o 0 -14 1 11.66 -19.03 40.62 o 1 -14 1 195.18 232.48 45.44 o -7 -13 1 8.47 -28.42 55.56 o -6 -13 1 1468.43 1562.88 66.81 o -5 -13 1 43.94 68.49 46.35 o -4 -13 1 2593.21 2617.86 72.75 o -3 -13 1 143.90 141.68 41.63 o -2 -13 1 1590.50 1548.20 58.09 o -1 -13 1 66.39 71.75 28.77 o 0 -13 1 626.61 642.95 62.49 o 1 -13 1 154.93 156.59 60.04 o 2 -13 1 77.37 39.23 37.36 o 3 -13 1 4.00 112.89 61.86 o -7 -12 1 1963.80 2047.17 113.11 o -6 -12 1 49.24 64.83 40.77 o -5 -12 1 1512.95 1514.66 47.94 o -4 -12 1 5.52 -8.42 38.52 o -3 -12 1 1515.77 1518.88 55.97 o -2 -12 1 185.72 256.84 40.07 o -1 -12 1 747.89 786.23 37.13 o 0 -12 1 37.28 22.04 25.82 o 1 -12 1 1418.55 1394.48 52.39 o 2 -12 1 412.51 411.92 41.87 o 3 -12 1 1118.29 1138.48 55.87 o -8 -11 1 648.78 729.52 59.43 o -7 -11 1 4.87 14.60 41.57 o -6 -11 1 1877.38 2028.82 63.93 o -5 -11 1 105.53 111.79 30.93 o -4 -11 1 2428.91 2435.71 48.99 o -3 -11 1 17.77 15.73 33.85 o -2 -11 1 2473.65 2507.15 50.07 o -1 -11 1 479.41 482.83 31.63 o 0 -11 1 5911.30 5861.44 65.85 o 1 -11 1 207.98 237.94 33.27 o 2 -11 1 1204.87 1265.73 57.67 o 3 -11 1 3.56 -14.78 31.53 o 4 -11 1 1077.46 1062.73 69.15 o 5 -11 1 1.58 8.82 79.53 o -8 -10 1 148.75 164.47 45.90 o -7 -10 1 2258.81 2217.40 64.12 o -6 -10 1 161.60 144.62 37.25 o -5 -10 1 2264.40 2217.48 53.12 o -4 -10 1 7.39 16.77 25.34 o -3 -10 1 4625.31 4522.45 68.08 o -2 -10 1 15.25 3.03 22.86 o -1 -10 1 497.48 481.32 29.69 o 0 -10 1 440.12 466.93 29.11 o 1 -10 1 719.76 709.41 38.35 o 2 -10 1 526.55 551.50 33.04 o 3 -10 1 1086.28 1113.75 39.51 o 4 -10 1 59.24 80.48 37.66 o 5 -10 1 2100.91 2187.93 75.35 o -8 -9 1 1161.61 1181.75 54.87 o -7 -9 1 19.53 -9.74 33.88 o -6 -9 1 1517.71 1590.15 101.92 o -5 -9 1 23.62 -25.21 49.19 o -4 -9 1 1547.12 1482.13 38.84 o -3 -9 1 198.11 176.47 24.54 o -2 -9 1 619.20 650.00 27.22 o -1 -9 1 131.90 122.32 22.08 o 0 -9 1 1124.44 1134.27 33.32 o 1 -9 1 143.99 143.84 19.43 o 2 -9 1 3970.45 3865.94 51.64 o 3 -9 1 117.66 153.76 24.64 o 4 -9 1 3610.11 3599.43 80.17 o 5 -9 1 1.73 20.96 39.10 o 6 -9 1 1077.11 1244.29 65.79 o -9 -8 1 208.65 272.76 55.16 o -8 -8 1 611.77 619.31 43.79 o -7 -8 1 1715.75 1711.44 51.15 o -6 -8 1 475.04 427.77 37.89 o -5 -8 1 2139.14 2142.14 45.82 o -4 -8 1 34.73 106.87 21.53 o -3 -8 1 1874.33 1863.61 31.89 o -2 -8 1 1581.14 1650.19 29.99 o -1 -8 1 3136.44 3043.35 36.86 o 0 -8 1 50.49 33.12 15.86 o 1 -8 1 2001.41 1975.45 33.00 o 2 -8 1 157.39 183.71 20.82 o 3 -8 1 1542.67 1506.32 46.59 o 4 -8 1 0.40 12.56 24.39 o 5 -8 1 2028.73 1985.31 59.73 o 6 -8 1 13.80 37.62 39.55 o 7 -8 1 1581.37 1644.81 94.35 o -9 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1433.68 57.08 o -9 -5 1 15.29 19.75 51.19 o -8 -5 1 1579.36 1770.99 69.23 o -7 -5 1 1114.06 1107.17 39.35 o -6 -5 1 286.56 337.45 30.91 o -5 -5 1 632.17 603.85 27.70 o -4 -5 1 1519.02 1509.66 31.40 o -3 -5 1 247.18 246.59 16.66 o -2 -5 1 1690.36 1666.84 24.58 o -1 -5 1 21.73 15.45 9.99 o 0 -5 1 11194.80 11757.30 56.03 o 1 -5 1 769.92 765.81 20.74 o 2 -5 1 2545.84 2494.70 29.17 o 3 -5 1 959.83 999.67 25.91 o 4 -5 1 4586.07 4268.53 106.42 o 5 -5 1 732.47 702.36 36.60 o 6 -5 1 1412.50 1316.46 45.44 o 7 -5 1 4.72 -6.99 51.51 o 8 -5 1 300.95 393.81 66.69 o -9 -4 1 370.76 404.62 57.15 o -8 -4 1 0.20 -2.50 38.03 o -7 -4 1 2368.93 2452.51 64.90 o -6 -4 1 380.17 362.62 28.28 o -5 -4 1 2030.99 2122.49 43.56 o -4 -4 1 1666.32 1865.35 27.68 o -3 -4 1 3374.79 3428.13 30.13 o -2 -4 1 12.30 13.50 9.76 o -1 -4 1 282.00 343.71 13.58 o 0 -4 1 7.23 -1.74 8.58 o 1 -4 1 1248.50 1195.44 20.24 o 2 -4 1 55.90 43.12 11.50 o 3 -4 1 4963.60 4762.34 38.08 o 4 -4 1 170.96 328.73 23.00 o 5 -4 1 2056.26 1907.12 42.98 o 6 -4 1 233.43 224.40 29.11 o 7 -4 1 1871.17 1802.63 74.16 o 8 -4 1 82.72 87.32 53.45 o -9 -3 1 56.60 29.09 44.83 o -8 -3 1 4357.40 4304.73 85.41 o -7 -3 1 3.74 -10.77 33.54 o -6 -3 1 4787.98 5043.29 117.14 o -5 -3 1 78.32 65.46 18.72 o -4 -3 1 2389.38 2498.04 27.99 o -3 -3 1 943.04 959.19 17.92 o -2 -3 1 509.65 543.45 14.50 o -1 -3 1 1679.52 1661.05 19.79 o 0 -3 1 4320.98 4336.07 27.01 o 1 -3 1 952.63 972.33 17.15 o 2 -3 1 2800.53 2570.40 25.23 o 3 -3 1 2567.56 2377.97 26.57 o 4 -3 1 11054.14 10421.02 67.27 o 5 -3 1 422.45 410.91 27.13 o 6 -3 1 1399.94 1266.94 36.57 o 7 -3 1 194.47 202.73 48.65 o 8 -3 1 683.37 630.76 65.58 o -8 -2 1 17.66 14.94 40.78 o -7 -2 1 2423.06 2371.15 59.65 o -6 -2 1 243.39 215.14 23.36 o -5 -2 1 256.80 266.47 17.04 o -3 -2 1 5894.63 6040.41 74.23 o -2 -2 1 2215.29 2274.91 33.01 o -1 -2 1 5146.66 4907.91 50.94 o 0 -2 1 115.44 150.29 9.77 o 1 -2 1 18405.27 17777.17 93.65 o 2 -2 1 5213.83 5201.15 43.68 o 3 -2 1 5777.11 5513.18 51.26 o 4 -2 1 1780.10 1893.50 47.25 o 5 -2 1 348.91 284.40 24.67 o 6 -2 1 240.11 192.23 25.05 o 7 -2 1 926.70 902.21 56.32 o 8 -2 1 11.96 38.15 45.47 o 9 -2 1 496.70 449.93 62.20 o -9 -1 1 68.93 100.87 45.39 o -8 -1 1 1161.38 1197.30 55.32 o -7 -1 1 58.37 44.27 33.82 o -6 -1 1 4035.07 4273.85 69.23 o -5 -1 1 918.14 871.80 56.32 o -4 -1 1 8925.79 9121.05 72.29 o -3 -1 1 126.90 120.29 8.98 o -2 -1 1 22008.31 22513.49 89.06 o -1 -1 1 45.99 63.40 7.45 o 0 -1 1 25475.90 22938.59 1398.16 o 1 -1 1 174.97 157.66 8.30 o 2 -1 1 268.53 280.23 14.29 o 3 -1 1 4.85 21.57 9.61 o 4 -1 1 1887.62 1736.61 36.94 o 5 -1 1 1.23 -5.56 23.85 o -9 0 1 830.83 771.53 61.16 o -8 0 1 63.05 35.89 41.29 o -7 0 1 1656.34 1685.86 61.01 o -6 0 1 898.74 931.81 58.24 o -5 0 1 2245.21 2200.09 42.68 o -4 0 1 6303.92 6938.71 69.20 o -3 0 1 7344.11 7355.96 91.16 o -2 0 1 5824.60 6014.73 93.53 o -1 0 1 7700.22 7459.18 41.12 o 1 0 1 7255.75 7113.70 59.43 o 2 0 1 1720.31 1671.40 39.07 o 3 0 1 10990.24 10892.07 104.72 o 4 0 1 2006.07 2518.00 54.01 o 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