#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231739.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_2231739_Fobs loop_ _publ_author_name 'Najafi, Ezzatollah' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; 4-(Dimethylamino)pyridinium tetrachlorido(quinoline-2-carboxylato-\k^2^N,O)stannate(IV) ; _journal_coeditor_code XU5284 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1224 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.721 _cell_angle_beta 91.924 _cell_angle_gamma 108.038 _cell_length_a 8.6681 _cell_length_b 8.8407 _cell_length_c 14.4447 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file xu5284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.98 _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 7973.21 6726.11 52.21 o 2 0 0 447.10 465.25 11.39 o 3 0 0 389.55 381.66 12.57 o 4 0 0 9959.34 9484.21 71.27 o 5 0 0 3258.96 3130.59 46.01 o 6 0 0 728.04 702.28 30.00 o 7 0 0 97.13 101.75 10.45 o 8 0 0 152.15 151.71 17.04 o 9 0 0 310.02 276.11 32.46 o 10 0 0 570.88 561.03 48.74 o -10 1 0 1196.43 1190.12 49.70 o -9 1 0 1487.72 1459.53 51.59 o -8 1 0 2.53 0.75 3.58 o -7 1 0 209.55 193.57 16.64 o -6 1 0 6451.35 6507.67 255.88 o -5 1 0 12119.14 11919.12 105.70 o -4 1 0 24.65 24.19 5.13 o -3 1 0 154.14 139.36 8.79 o -2 1 0 5265.72 5355.94 80.34 o -1 1 0 4382.59 4454.71 41.20 o 1 1 0 4373.40 4282.77 54.64 o 2 1 0 333.25 294.96 13.13 o 3 1 0 4707.02 4815.88 42.80 o 4 1 0 11.60 13.03 4.93 o 5 1 0 709.90 669.06 27.91 o 6 1 0 714.09 731.45 26.30 o 7 1 0 375.77 358.72 33.31 o 8 1 0 1978.36 1891.70 81.32 o 9 1 0 1306.16 2001.16 89.10 o 10 1 0 332.49 260.60 34.55 o -11 2 0 1191.17 1106.73 68.98 o -10 2 0 1403.49 1405.82 65.60 o -9 2 0 0.10 -7.27 6.15 o -8 2 0 897.13 893.57 30.32 o -7 2 0 4852.39 4859.46 116.72 o -6 2 0 2673.28 1233.59 1334.13 o -5 2 0 103.19 122.56 10.79 o -4 2 0 1307.34 1192.74 28.77 o -3 2 0 12883.56 13039.65 119.84 o -2 2 0 1757.55 1731.89 36.58 o -1 2 0 177.34 182.92 14.52 o 0 2 0 4981.26 4822.37 25.67 o 1 2 0 1531.07 1488.42 20.42 o 2 2 0 2066.19 2013.05 44.21 o 3 2 0 6353.48 6440.46 65.74 o 4 2 0 490.58 469.46 22.73 o 5 2 0 115.27 109.56 13.04 o 6 2 0 660.78 734.69 34.73 o 7 2 0 5946.30 5765.10 138.98 o 8 2 0 303.73 272.33 33.05 o 9 2 0 74.71 75.22 19.20 o -11 3 0 0.29 1.81 6.76 o -10 3 0 166.47 136.82 17.09 o -9 3 0 1566.71 1533.94 93.31 o -8 3 0 2749.70 2827.17 65.66 o -7 3 0 282.84 302.10 30.17 o -6 3 0 851.00 848.17 43.24 o -5 3 0 709.80 715.39 36.57 o -4 3 0 2372.89 2137.04 39.29 o -3 3 0 18.72 22.53 5.69 o -2 3 0 6094.10 6052.13 60.11 o -1 3 0 1383.60 1519.27 25.98 o 0 3 0 2125.62 2073.63 20.72 o 1 3 0 932.16 900.24 18.04 o 2 3 0 7037.63 6988.88 57.99 o 3 3 0 42.98 48.79 5.20 o 4 3 0 15.60 19.15 4.65 o 5 3 0 751.14 778.63 35.57 o 6 3 0 3239.02 3203.95 102.52 o 7 3 0 625.50 652.38 49.51 o 8 3 0 1270.69 1216.14 72.42 o 9 3 0 213.11 217.75 32.73 o -11 4 0 246.70 172.54 27.54 o -10 4 0 768.72 733.90 37.82 o -9 4 0 780.15 770.06 53.19 o -8 4 0 1915.90 1930.77 76.95 o -7 4 0 2329.21 2365.27 78.41 o -6 4 0 688.52 739.59 28.37 o -5 4 0 1245.65 1327.01 35.50 o -4 4 0 4386.13 4415.06 64.88 o -3 4 0 13987.21 14219.60 106.70 o -2 4 0 859.74 875.55 20.60 o -1 4 0 16.28 12.66 2.61 o 0 4 0 2160.79 2113.09 28.09 o 1 4 0 6041.26 6010.81 88.20 o 2 4 0 102.42 130.89 8.50 o 3 4 0 1896.41 1936.18 29.85 o 4 4 0 1868.75 1877.06 62.53 o 5 4 0 311.29 280.91 33.86 o 6 4 0 845.15 882.82 57.46 o 7 4 0 648.82 655.94 52.99 o 8 4 0 1010.54 928.30 66.69 o -10 5 0 152.33 165.11 27.58 o -9 5 0 1289.76 1317.68 68.78 o -8 5 0 1952.13 2023.14 79.37 o -7 5 0 380.62 359.13 22.04 o -6 5 0 929.71 952.10 33.96 o -5 5 0 3190.91 3297.25 60.46 o -4 5 0 130.84 130.98 11.57 o -3 5 0 52.94 48.82 6.92 o -2 5 0 1848.76 1830.18 38.06 o -1 5 0 2329.24 2317.56 39.26 o 0 5 0 183.72 184.86 10.65 o 1 5 0 1620.79 1630.99 36.58 o 2 5 0 3204.45 3296.83 55.51 o 3 5 0 1922.02 1908.25 42.22 o 4 5 0 478.42 513.48 27.08 o 5 5 0 3024.14 3027.76 72.58 o 6 5 0 797.49 829.61 59.83 o 7 5 0 1233.96 1357.48 81.91 o 8 5 0 346.67 337.96 41.87 o -10 6 0 570.99 563.02 35.96 o -9 6 0 130.31 136.72 24.07 o -8 6 0 16.08 8.32 8.04 o -7 6 0 646.37 660.15 45.75 o -6 6 0 810.73 805.52 27.57 o -5 6 0 926.68 821.64 32.19 o -4 6 0 2809.49 2904.51 57.68 o -3 6 0 3281.79 3402.99 189.39 o -2 6 0 1089.47 1095.52 31.64 o -1 6 0 4973.90 4986.05 65.26 o 0 6 0 5365.31 5435.55 90.28 o 1 6 0 1455.56 1531.67 39.08 o 2 6 0 596.64 596.83 18.72 o 3 6 0 3561.37 3566.75 48.07 o 4 6 0 4346.74 4357.22 130.67 o 5 6 0 1081.77 1026.74 67.51 o 6 6 0 94.54 95.64 21.98 o 7 6 0 32.87 10.16 9.77 o -10 7 0 397.19 426.76 31.90 o -9 7 0 38.55 21.09 8.89 o -8 7 0 294.69 272.77 23.25 o -7 7 0 339.07 341.85 24.88 o -6 7 0 3546.24 3556.21 75.19 o -5 7 0 2451.31 2457.95 79.02 o -4 7 0 381.31 369.19 21.79 o -3 7 0 1504.47 1504.90 41.84 o -2 7 0 5625.92 5755.62 77.10 o -1 7 0 6278.88 6389.14 113.62 o 0 7 0 663.16 690.99 23.04 o 1 7 0 34.08 23.11 11.16 o 2 7 0 1857.17 1712.89 81.24 o 3 7 0 2354.99 2278.69 97.76 o 4 7 0 217.32 197.17 30.86 o 5 7 0 84.45 77.96 21.49 o -9 8 0 0.73 -17.21 11.47 o -8 8 0 970.44 986.93 46.20 o -7 8 0 2893.40 2934.33 75.23 o -6 8 0 3491.80 3424.69 77.14 o -5 8 0 354.22 350.47 30.70 o -4 8 0 397.49 417.95 24.54 o -3 8 0 976.39 1045.73 51.66 o -2 8 0 1187.54 1223.98 37.20 o -1 8 0 723.62 724.42 26.40 o 0 8 0 701.40 717.98 23.68 o 1 8 0 2039.10 1916.54 89.97 o 2 8 0 0.25 0.23 9.22 o 3 8 0 153.13 138.51 26.65 o 4 8 0 118.91 160.55 29.74 o -9 9 0 1192.95 1353.49 58.24 o -8 9 0 1014.53 999.40 88.92 o -7 9 0 153.96 166.28 19.21 o -6 9 0 5.00 -3.56 7.62 o -5 9 0 3309.61 3390.35 97.25 o -4 9 0 2332.96 2353.40 60.68 o -3 9 0 8.71 9.29 10.88 o -2 9 0 3.28 -4.00 13.40 o -1 9 0 1069.15 927.15 63.80 o 0 9 0 516.15 483.45 47.26 o 1 9 0 920.62 882.65 65.72 o 2 9 0 541.45 571.01 54.95 o 3 9 0 162.28 132.65 27.49 o -8 10 0 295.80 273.19 26.01 o -7 10 0 176.90 177.67 20.67 o -6 10 0 1272.84 1300.84 65.97 o -5 10 0 243.53 215.66 20.40 o -4 10 0 1252.21 1324.63 63.88 o -3 10 0 606.81 571.04 53.77 o -2 10 0 391.34 352.67 42.28 o -1 10 0 136.24 146.49 28.16 o 0 10 0 1286.61 1347.11 84.30 o 1 10 0 1748.95 1617.35 94.86 o -5 11 0 980.41 885.26 71.66 o -4 11 0 1238.67 1311.75 86.44 o -3 11 0 2.17 1.54 7.45 o -2 11 0 844.14 917.30 71.62 o 1 -11 1 544.67 610.59 58.69 o 2 -11 1 2.64 0.56 8.71 o 3 -11 1 986.38 989.83 73.66 o 4 -11 1 443.30 449.85 50.32 o 5 -11 1 0.63 10.49 10.77 o -1 -10 1 1786.65 1762.02 98.40 o 0 -10 1 0.86 4.42 11.03 o 1 -10 1 520.39 599.04 54.64 o 2 -10 1 74.60 99.66 23.04 o 3 -10 1 114.85 136.14 26.34 o 4 -10 1 498.83 464.42 27.73 o 5 -10 1 1774.40 1813.67 62.29 o 6 -10 1 112.99 92.54 17.79 o 7 -10 1 317.15 334.57 27.56 o 8 -10 1 902.81 950.39 48.70 o -3 -9 1 16.31 19.63 13.01 o -2 -9 1 121.24 182.73 31.31 o -1 -9 1 933.41 821.21 62.97 o 0 -9 1 1814.43 1717.90 88.10 o 1 -9 1 416.51 380.55 40.75 o 2 -9 1 206.23 234.58 16.27 o 3 -9 1 1681.43 1732.72 48.17 o 4 -9 1 962.07 921.08 66.20 o 5 -9 1 588.94 580.50 31.01 o 6 -9 1 1407.88 1477.22 52.79 o 7 -9 1 1388.48 1334.73 53.03 o 8 -9 1 629.17 637.14 39.01 o 9 -9 1 42.85 31.37 10.51 o -4 -8 1 0.51 14.00 10.60 o -3 -8 1 481.43 492.75 49.92 o -2 -8 1 1003.91 925.94 64.30 o -1 -8 1 7.89 7.37 8.53 o 0 -8 1 624.16 516.28 19.20 o 1 -8 1 3723.27 3836.66 179.44 o 2 -8 1 4012.44 4137.99 66.01 o 3 -8 1 34.57 35.91 7.03 o 4 -8 1 1683.02 1674.40 71.24 o 5 -8 1 1372.82 1378.19 60.03 o 6 -8 1 1704.08 1738.49 55.40 o 7 -8 1 2.52 8.38 6.28 o 8 -8 1 1495.88 1407.97 55.68 o 9 -8 1 338.49 339.47 30.33 o 10 -8 1 611.68 625.93 56.67 o -5 -7 1 251.61 279.71 38.45 o -4 -7 1 2584.60 2569.78 108.65 o -3 -7 1 1171.18 1131.09 68.60 o -2 -7 1 255.02 236.83 30.06 o -1 -7 1 468.94 465.72 40.38 o 0 -7 1 2660.76 2589.65 37.70 o 1 -7 1 1329.84 1351.38 47.66 o 2 -7 1 2119.66 2102.94 44.93 o 3 -7 1 979.61 974.24 34.59 o 4 -7 1 139.18 143.01 11.36 o 5 -7 1 1930.97 1879.71 51.80 o 6 -7 1 649.87 667.84 26.63 o 7 -7 1 2979.08 3044.91 74.60 o 8 -7 1 34.71 20.80 9.56 o 9 -7 1 124.44 109.49 22.80 o 10 -7 1 254.67 244.96 24.95 o -7 -6 1 83.14 117.67 26.07 o -6 -6 1 91.61 83.14 21.22 o -5 -6 1 1183.76 1193.87 72.56 o -4 -6 1 778.01 746.28 54.32 o -3 -6 1 3600.46 3560.94 111.57 o -2 -6 1 499.92 463.02 38.51 o -1 -6 1 2.58 -1.34 6.79 o 0 -6 1 32.67 27.76 3.70 o 1 -6 1 6516.69 6709.74 60.54 o 2 -6 1 5783.32 5813.96 70.82 o 3 -6 1 81.10 82.69 9.24 o 4 -6 1 313.92 312.29 23.54 o 5 -6 1 5166.32 5114.08 82.76 o 6 -6 1 4305.59 4275.70 76.95 o 7 -6 1 0.25 10.77 5.72 o 8 -6 1 1383.43 1298.51 68.49 o 9 -6 1 1250.37 1198.93 68.79 o 10 -6 1 783.29 764.29 58.22 o -8 -5 1 1144.85 1120.40 77.18 o -7 -5 1 124.35 134.15 26.05 o -6 -5 1 14.09 10.70 9.54 o -5 -5 1 506.47 511.53 21.80 o -4 -5 1 3219.81 3203.73 72.08 o -3 -5 1 1657.70 1636.21 28.53 o -2 -5 1 68.69 85.07 7.44 o -1 -5 1 1801.46 1798.52 69.04 o 0 -5 1 6758.94 6826.86 92.12 o 1 -5 1 1402.74 1330.16 28.46 o 2 -5 1 24.45 30.24 4.42 o 3 -5 1 5389.44 5373.18 73.31 o 4 -5 1 7414.75 7773.20 124.56 o 5 -5 1 69.87 53.07 8.16 o 6 -5 1 92.45 102.56 11.36 o 7 -5 1 583.83 671.75 29.74 o 8 -5 1 1302.74 1207.97 42.38 o 9 -5 1 195.82 259.92 31.99 o 10 -5 1 592.75 575.71 50.96 o -8 -4 1 21.36 17.93 11.95 o -7 -4 1 151.80 153.95 26.39 o -6 -4 1 5978.11 5890.77 149.34 o -5 -4 1 2102.19 2103.08 45.43 o -4 -4 1 519.44 567.76 23.81 o -3 -4 1 2181.00 2308.76 32.92 o -2 -4 1 19586.99 19348.97 753.84 o -1 -4 1 9482.51 8899.84 440.07 o 0 -4 1 0.81 1.18 1.19 o 1 -4 1 63.35 59.61 4.93 o 2 -4 1 4674.12 4577.36 60.56 o 3 -4 1 4859.91 4717.71 108.80 o 4 -4 1 1788.68 1763.21 63.30 o 5 -4 1 192.58 204.43 14.02 o 6 -4 1 23.55 38.74 6.98 o 7 -4 1 19.90 31.85 13.39 o 8 -4 1 3298.45 3391.09 105.66 o 9 -4 1 1182.63 1238.69 69.61 o 10 -4 1 60.71 58.37 13.58 o 11 -4 1 167.37 156.05 28.46 o -9 -3 1 99.15 94.58 23.81 o -8 -3 1 1492.78 1457.60 79.68 o -7 -3 1 3006.74 2881.61 104.84 o -6 -3 1 997.99 1017.36 58.48 o -5 -3 1 629.59 633.75 31.80 o -4 -3 1 313.24 340.18 21.38 o -3 -3 1 8758.89 3901.95 4376.92 o -2 -3 1 936.87 892.13 18.08 o -1 -3 1 2214.51 2178.54 57.97 o 0 -3 1 473.55 565.51 11.53 o 1 -3 1 480.11 497.20 17.37 o 2 -3 1 787.73 785.97 20.70 o 3 -3 1 4585.38 4408.21 86.21 o 4 -3 1 3909.67 4233.76 54.55 o 5 -3 1 2283.52 2298.63 68.61 o 6 -3 1 1699.56 1737.25 64.96 o 7 -3 1 1367.77 1406.74 44.67 o 8 -3 1 738.20 696.24 49.84 o 9 -3 1 102.43 88.92 21.19 o 10 -3 1 1718.79 1620.40 56.26 o 11 -3 1 1657.52 1671.89 88.18 o -9 -2 1 479.05 521.32 48.55 o -8 -2 1 3062.69 2828.36 105.47 o -7 -2 1 1143.54 1132.60 62.38 o -6 -2 1 870.40 849.86 37.12 o -5 -2 1 355.54 319.44 28.88 o -4 -2 1 78.89 34.17 39.82 o -3 -2 1 642.14 684.23 25.46 o -2 -2 1 5563.42 5479.65 90.34 o -1 -2 1 102.75 83.99 9.80 o 0 -2 1 4425.17 4416.55 59.84 o 1 -2 1 6883.80 6904.25 49.88 o 2 -2 1 5304.02 5453.01 68.11 o 3 -2 1 285.63 233.81 12.36 o 4 -2 1 1337.85 1612.30 36.58 o 5 -2 1 9171.08 9189.47 95.28 o 6 -2 1 5435.54 5604.22 119.35 o 7 -2 1 636.18 665.01 24.66 o 8 -2 1 10.80 15.94 6.22 o 9 -2 1 1800.86 1811.75 56.45 o 10 -2 1 1330.72 1329.93 51.27 o 11 -2 1 5.35 -4.65 13.34 o -10 -1 1 481.16 418.77 44.49 o -9 -1 1 161.00 169.28 26.43 o -8 -1 1 1790.43 1753.18 80.29 o -7 -1 1 475.57 497.13 28.47 o -6 -1 1 1682.93 1606.41 66.61 o -5 -1 1 22.78 4.23 11.84 o -4 -1 1 2651.37 2553.48 49.55 o -3 -1 1 175.80 185.64 12.02 o -2 -1 1 459.10 548.11 17.24 o -1 -1 1 2509.96 2593.11 44.42 o 0 -1 1 4583.09 4684.05 42.37 o 1 -1 1 10825.11 10511.81 78.78 o 2 -1 1 158.05 136.57 11.47 o 3 -1 1 514.93 485.75 17.56 o 4 -1 1 16873.50 17186.11 119.31 o 5 -1 1 1496.57 1405.80 34.14 o 6 -1 1 2499.87 2512.97 61.55 o 7 -1 1 844.74 922.32 29.50 o 8 -1 1 1230.25 1258.64 45.00 o 9 -1 1 571.41 616.01 63.83 o 10 -1 1 1048.59 1033.69 46.35 o -10 0 1 150.32 148.14 26.04 o -9 0 1 1726.50 1728.72 82.14 o -8 0 1 241.53 248.74 29.49 o -7 0 1 124.01 136.61 18.66 o -6 0 1 1567.53 1579.65 43.58 o -5 0 1 11682.32 11501.16 86.00 o -4 0 1 798.56 839.85 20.61 o -3 0 1 2102.33 2059.74 32.36 o -2 0 1 1382.46 1289.16 31.10 o -1 0 1 22266.27 21377.40 88.64 o 1 0 1 2758.84 2787.43 23.75 o 2 0 1 15429.89 15235.33 275.41 o 3 0 1 1591.57 1542.84 25.72 o 4 0 1 13.97 15.31 3.81 o 5 0 1 6239.83 6126.60 79.03 o 6 0 1 2345.14 2344.57 53.89 o 7 0 1 173.58 184.48 14.06 o 8 0 1 48.54 55.62 10.90 o 9 0 1 1306.10 1271.26 87.85 o 10 0 1 467.06 478.93 44.12 o -10 1 1 1771.16 1664.38 83.75 o -9 1 1 0.04 -3.49 8.49 o -8 1 1 988.41 1003.68 41.52 o -7 1 1 281.95 319.78 21.01 o -6 1 1 2149.49 2111.15 46.81 o -5 1 1 19.97 19.54 5.60 o -4 1 1 5506.84 5411.27 100.05 o -3 1 1 1060.12 995.98 20.38 o -2 1 1 829.82 821.09 14.09 o -1 1 1 1875.33 1866.10 22.00 o 0 1 1 24012.14 22702.13 256.97 o 1 1 1 9790.54 9670.54 57.98 o 2 1 1 3049.61 3165.75 33.57 o 3 1 1 7180.34 7198.08 68.50 o 4 1 1 3387.45 3301.61 47.07 o 5 1 1 1323.10 1302.07 38.69 o 6 1 1 302.46 307.54 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