#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226789.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_2226789_Fobs loop_ _publ_author_name 'Vafaee, Maryam' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; Chloridomethylphenyl(quinoline-2-carboxylato-\k^2^N,O)tin(IV) ; _journal_coeditor_code BT5296 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m947 _journal_volume 66 _journal_year 2010 _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 93.689 _cell_angle_gamma 90.000 _cell_length_a 10.6942 _cell_length_b 13.1463 _cell_length_c 11.2733 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt5296Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.67 _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 15407.26 19577.29 568.51 o 4 0 0 457.67 449.55 15.22 o 6 0 0 20071.68 25147.51 887.37 o 8 0 0 12348.02 13765.23 402.06 o 10 0 0 961.68 950.46 39.92 o 12 0 0 172.56 150.55 19.14 o 1 1 0 0.31 15.94 1.70 o 2 1 0 17228.22 21126.97 827.25 o 3 1 0 3310.29 3444.29 77.85 o 4 1 0 57721.26 85238.29 3120.39 o 5 1 0 4.78 10.04 3.15 o 6 1 0 4069.49 4113.70 136.38 o 7 1 0 78.05 69.55 3.55 o 8 1 0 1070.60 1113.99 25.21 o 9 1 0 825.42 809.29 19.33 o 10 1 0 5478.52 5424.61 125.27 o 11 1 0 209.08 212.41 12.30 o 12 1 0 1645.43 1653.41 66.78 o 1 2 0 1585.82 1769.95 51.98 o 2 2 0 991.58 952.14 22.18 o 3 2 0 809.18 912.87 24.46 o 4 2 0 1115.78 1102.10 23.85 o 5 2 0 370.91 352.33 8.79 o 6 2 0 4867.86 4791.59 109.05 o 7 2 0 654.05 685.23 16.11 o 8 2 0 6009.35 6096.05 171.95 o 9 2 0 39.24 54.26 5.71 o 10 2 0 4853.36 4822.39 124.83 o 11 2 0 0.25 -0.33 3.91 o 12 2 0 29.04 39.26 6.43 o 13 2 0 34.31 32.30 9.95 o 1 3 0 1848.09 1882.17 76.95 o 2 3 0 10983.40 8035.06 456.84 o 3 3 0 1216.37 1183.85 27.88 o 4 3 0 26155.94 28078.02 1337.09 o 5 3 0 1387.20 1289.83 27.99 o 6 3 0 184.36 153.45 4.95 o 7 3 0 1494.23 1484.00 32.52 o 8 3 0 9.36 14.04 2.96 o 9 3 0 877.10 790.06 23.91 o 10 3 0 6252.42 6165.58 158.32 o 11 3 0 613.55 612.35 24.41 o 12 3 0 2520.74 2498.88 79.30 o 13 3 0 1049.10 1145.33 49.97 o 1 4 0 11928.80 14928.47 523.87 o 2 4 0 466.99 454.51 10.40 o 3 4 0 4295.67 4811.44 109.43 o 4 4 0 861.92 1020.34 22.31 o 5 4 0 3799.49 4024.56 91.90 o 6 4 0 10326.66 11019.80 279.24 o 7 4 0 7185.78 6548.82 367.40 o 8 4 0 4171.58 4101.92 125.82 o 9 4 0 2885.32 2883.33 76.39 o 10 4 0 2433.92 2353.01 63.71 o 11 4 0 50.51 61.57 6.01 o 12 4 0 51.17 49.28 9.18 o 13 4 0 628.52 698.74 33.07 o 1 5 0 2828.62 3141.94 71.52 o 2 5 0 2948.49 2983.59 88.81 o 3 5 0 20050.89 11251.68 1270.22 o 4 5 0 10861.08 11647.40 337.49 o 5 5 0 6791.91 7237.29 182.75 o 6 5 0 243.04 280.84 10.80 o 7 5 0 74.74 70.91 5.11 o 8 5 0 7.03 5.39 2.92 o 9 5 0 1523.04 1520.30 46.10 o 10 5 0 5344.37 5368.58 139.37 o 11 5 0 1478.18 1537.47 43.95 o 12 5 0 358.68 380.72 16.02 o 13 5 0 1052.30 1137.93 50.88 o 0 6 0 12359.35 5196.63 188.35 o 1 6 0 10321.10 11611.45 290.36 o 2 6 0 2.14 8.98 2.97 o 3 6 0 1912.22 1950.59 41.51 o 4 6 0 69.71 58.05 4.17 o 5 6 0 2687.10 2820.67 78.59 o 6 6 0 1817.24 1838.05 49.36 o 7 6 0 4462.68 4097.65 164.13 o 8 6 0 2013.59 2020.26 54.80 o 9 6 0 4160.82 4206.62 109.93 o 10 6 0 481.24 471.84 16.90 o 11 6 0 436.90 444.44 16.65 o 12 6 0 18.27 24.01 12.41 o 1 7 0 755.00 618.25 15.89 o 2 7 0 20.09 42.59 2.88 o 3 7 0 13171.01 15553.32 453.11 o 4 7 0 3174.62 3202.97 67.48 o 5 7 0 14006.47 9047.31 230.12 o 6 7 0 85.65 102.82 7.17 o 7 7 0 1921.80 1926.96 52.33 o 8 7 0 1396.50 1376.79 38.93 o 9 7 0 841.82 847.79 26.12 o 10 7 0 974.25 1053.88 42.43 o 11 7 0 3455.74 3423.09 106.51 o 12 7 0 128.40 118.07 10.41 o 0 8 0 7072.41 7586.16 282.91 o 1 8 0 15441.21 18024.24 521.42 o 2 8 0 34.64 50.00 3.39 o 3 8 0 3163.88 3213.47 117.15 o 4 8 0 358.09 389.00 10.22 o 5 8 0 51.98 68.20 5.32 o 6 8 0 9.98 23.20 3.74 o 7 8 0 10718.38 10878.95 389.44 o 8 8 0 270.96 276.94 26.31 o 9 8 0 6722.51 6741.19 173.72 o 10 8 0 22.32 22.03 5.69 o 11 8 0 392.06 370.75 17.78 o 12 8 0 121.01 117.04 10.65 o 1 9 0 3473.42 3504.31 112.66 o 2 9 0 0.01 2.47 3.63 o 3 9 0 10526.79 10252.42 517.04 o 4 9 0 1032.67 996.38 25.26 o 5 9 0 9523.79 9694.46 331.50 o 6 9 0 26.45 16.08 4.20 o 7 9 0 804.06 772.50 28.02 o 8 9 0 179.03 163.01 9.24 o 9 9 0 1020.13 918.54 33.32 o 10 9 0 43.46 42.26 9.07 o 11 9 0 3156.34 3231.87 101.86 o 0 10 0 622.73 640.01 22.12 o 1 10 0 8372.13 8885.05 259.01 o 2 10 0 534.53 560.52 15.53 o 3 10 0 2028.00 2108.76 45.84 o 4 10 0 0.25 2.43 2.74 o 5 10 0 3358.97 3410.36 106.16 o 6 10 0 80.64 78.31 9.87 o 7 10 0 5496.05 5168.96 178.43 o 8 10 0 35.42 50.46 6.90 o 9 10 0 3603.39 3621.60 112.39 o 10 10 0 1.57 0.33 4.77 o 11 10 0 39.93 38.50 7.37 o 1 11 0 1470.13 1486.87 36.38 o 2 11 0 1562.53 1586.17 45.06 o 3 11 0 2431.59 2551.69 60.51 o 4 11 0 140.06 180.77 13.94 o 5 11 0 6330.25 5892.52 423.26 o 6 11 0 2189.53 2080.81 66.57 o 7 11 0 870.34 821.86 30.40 o 8 11 0 12.83 8.60 5.39 o 9 11 0 1132.95 1067.47 46.81 o 10 11 0 33.94 27.22 6.77 o 0 12 0 704.54 770.24 26.74 o 1 12 0 3701.85 3760.65 90.64 o 2 12 0 3402.84 3367.24 78.96 o 3 12 0 1607.64 1677.46 41.30 o 4 12 0 1.02 6.23 4.53 o 5 12 0 1779.71 1726.68 56.26 o 6 12 0 149.01 145.95 14.71 o 7 12 0 3057.08 2889.59 97.78 o 8 12 0 575.75 553.58 33.10 o 9 12 0 3067.81 3034.88 96.11 o 1 13 0 1642.34 1637.34 36.98 o 2 13 0 1627.58 1663.07 41.20 o 3 13 0 2882.05 2995.12 79.76 o 4 13 0 1248.95 1301.33 37.73 o 5 13 0 2882.46 2896.07 90.68 o 6 13 0 2051.92 1982.95 64.55 o 7 13 0 24.51 31.18 6.16 o 8 13 0 74.28 76.51 9.00 o 0 14 0 368.88 417.89 32.77 o 1 14 0 918.84 976.75 29.31 o 2 14 0 2852.07 2705.14 64.83 o 3 14 0 914.51 868.31 26.90 o 4 14 0 242.15 239.38 17.57 o 5 14 0 502.65 532.05 22.38 o 6 14 0 715.48 680.28 27.08 o 7 14 0 1213.11 1254.17 44.48 o 1 15 0 717.83 764.01 34.62 o 2 15 0 2076.49 2083.23 66.92 o 3 15 0 1499.78 1475.68 49.68 o 4 15 0 1885.27 1882.02 61.83 o 5 15 0 1434.82 1455.79 50.78 o 6 15 0 1044.42 1006.28 37.22 o 0 16 0 1882.07 1864.48 105.04 o 1 16 0 1272.96 1219.16 51.34 o 2 16 0 2168.43 2212.63 71.15 o 3 16 0 83.77 70.39 8.32 o 4 16 0 85.26 79.65 8.68 o 1 17 0 207.10 219.26 23.17 o -13 0 1 1667.77 1624.35 94.73 o -11 0 1 43.34 48.70 11.27 o -9 0 1 11095.75 10830.64 362.75 o -7 0 1 9515.26 10245.39 356.82 o -5 0 1 18472.14 22678.74 659.32 o -3 0 1 12929.94 17887.57 520.47 o -1 0 1 23908.29 42133.00 2096.94 o 1 0 1 56641.73 59029.18 8359.06 o 3 0 1 3734.76 4077.20 146.75 o 5 0 1 788.37 682.76 22.22 o 7 0 1 2910.15 2870.98 97.46 o 9 0 1 11358.76 9038.42 327.38 o 11 0 1 3.54 5.87 5.24 o 13 0 1 119.36 133.70 19.85 o -13 1 1 4556.57 4597.91 171.13 o -12 1 1 138.26 165.10 14.28 o -11 1 1 2252.82 2275.36 71.77 o -10 1 1 857.27 829.31 54.13 o -9 1 1 3101.24 3207.14 75.21 o -8 1 1 17.29 28.20 4.88 o -7 1 1 2278.98 2437.91 52.00 o -6 1 1 3.26 6.48 1.44 o -5 1 1 22347.19 27845.22 570.96 o -4 1 1 1528.11 1709.08 36.31 o -3 1 1 19522.78 23379.57 770.64 o -2 1 1 12388.39 14268.51 531.28 o -1 1 1 5860.62 5957.91 173.35 o 0 1 1 528.11 566.21 13.69 o 1 1 1 1295.29 1406.83 32.24 o 2 1 1 1256.40 1240.10 26.09 o 3 1 1 6910.35 7559.45 222.22 o 4 1 1 5656.37 6386.98 145.02 o 5 1 1 35618.81 35462.91 1033.37 o 6 1 1 20.67 25.24 2.20 o 7 1 1 806.28 881.46 20.29 o 8 1 1 304.15 294.92 8.59 o 9 1 1 312.45 312.73 9.32 o 10 1 1 241.62 249.09 9.35 o 11 1 1 3410.03 3483.62 106.72 o 12 1 1 127.56 168.89 11.32 o 13 1 1 3506.33 3641.84 137.39 o -13 2 1 1349.08 1270.74 54.68 o -12 2 1 1.65 -3.00 5.16 o -11 2 1 53.34 64.55 7.03 o -10 2 1 666.88 650.83 20.64 o -9 2 1 17098.99 17515.26 670.43 o -8 2 1 665.02 738.36 19.38 o -7 2 1 5555.41 5412.15 180.62 o -6 2 1 3126.40 3356.38 80.77 o -5 2 1 3695.91 3513.06 84.42 o -4 2 1 644.31 795.46 17.50 o -3 2 1 5026.39 4883.41 251.04 o -2 2 1 4625.92 4112.21 300.57 o -1 2 1 15251.79 21211.26 747.34 o 0 2 1 2589.45 2884.84 65.55 o 1 2 1 24327.38 24630.90 1003.15 o 2 2 1 3.40 10.02 2.16 o 3 2 1 3887.59 4125.10 104.99 o 4 2 1 4.37 4.87 1.62 o 5 2 1 1234.08 1165.28 25.70 o 6 2 1 1539.74 1658.09 35.88 o 7 2 1 5333.72 5698.33 145.18 o 8 2 1 629.08 662.62 16.16 o 9 2 1 10569.26 10995.36 300.39 o 10 2 1 837.39 838.56 25.45 o 11 2 1 235.09 244.69 14.81 o 12 2 1 0.11 -0.44 6.11 o 13 2 1 12.63 25.65 8.06 o -13 3 1 4445.27 4501.63 168.04 o -12 3 1 1325.99 1332.69 49.98 o -11 3 1 2959.33 3031.42 94.04 o -10 3 1 775.69 792.35 24.38 o -9 3 1 11939.35 11794.32 479.32 o -8 3 1 771.36 783.58 23.17 o -7 3 1 872.39 901.90 20.46 o -6 3 1 1337.63 1483.68 32.09 o -5 3 1 23103.32 27765.28 1135.67 o -4 3 1 2096.22 2178.73 50.38 o -3 3 1 10463.25 11025.82 629.30 o -2 3 1 28.42 50.34 2.95 o -1 3 1 5729.36 6400.00 159.95 o 0 3 1 610.66 622.50 29.40 o 1 3 1 27418.42 22077.92 1360.73 o 2 3 1 1074.35 1135.53 24.25 o 3 3 1 4501.64 4697.96 119.11 o 4 3 1 3772.85 3830.14 87.12 o 5 3 1 21180.21 18296.60 860.93 o 6 3 1 1669.85 1548.74 33.67 o 7 3 1 630.03 608.35 14.72 o 8 3 1 260.36 271.40 8.13 o 9 3 1 1793.03 1786.88 43.64 o 10 3 1 3604.38 3671.74 96.51 o 11 3 1 1533.42 1601.66 45.23 o 12 3 1 2204.72 2178.04 70.05 o 13 3 1 3532.08 3758.04 116.47 o -13 4 1 603.72 603.74 28.98 o -12 4 1 108.76 120.88 10.42 o -11 4 1 126.09 153.52 9.02 o -10 4 1 2227.07 2125.45 57.95 o -9 4 1 4678.39 4966.73 128.48 o -8 4 1 2727.43 2870.43 75.54 o -7 4 1 1975.80 2015.40 53.70 o -6 4 1 3308.95 3484.73 80.45 o -5 4 1 11213.89 12045.34 387.09 o -4 4 1 141.70 150.12 5.21 o -3 4 1 3216.57 3275.78 82.92 o -2 4 1 2729.32 2746.01 99.50 o -1 4 1 4273.63 3978.18 213.59 o 0 4 1 9184.17 11415.29 332.27 o 1 4 1 16135.98 17389.09 609.70 o 2 4 1 4179.57 4634.11 105.24 o 3 4 1 384.29 327.76 8.02 o 4 4 1 145.66 151.93 4.72 o 5 4 1 8817.10 9620.77 209.51 o 6 4 1 3900.28 3887.25 206.63 o 7 4 1 3770.98 3774.24 79.26 o 8 4 1 3275.87 3368.89 78.84 o 9 4 1 10496.33 10817.69 274.64 o 10 4 1 3126.04 3049.55 81.09 o 11 4 1 39.48 37.10 5.12 o 12 4 1 23.73 28.62 5.18 o 13 4 1 0.87 11.63 16.37 o -13 5 1 1596.56 1565.70 53.41 o -12 5 1 1824.33 1734.55 57.57 o -11 5 1 593.22 625.52 20.99 o -10 5 1 2689.07 2819.73 81.05 o -9 5 1 2357.11 2231.61 60.33 o -8 5 1 401.89 408.35 14.11 o -7 5 1 253.38 247.79 9.71 o -6 5 1 3548.10 3349.83 143.51 o -5 5 1 5149.89 4777.55 204.66 o -4 5 1 8908.16 7943.02 738.64 o -3 5 1 778.10 618.71 20.52 o -2 5 1 13675.36 16308.68 427.56 o -1 5 1 3216.76 3112.01 131.05 o 0 5 1 94.38 114.81 4.09 o 1 5 1 9362.90 10108.33 466.85 o 2 5 1 10941.24 13937.73 499.88 o 3 5 1 4630.54 5306.99 120.75 o 4 5 1 6316.20 6290.77 247.99 o 5 5 1 13140.53 15115.59 438.84 o 6 5 1 5341.62 5049.72 267.07 o 7 5 1 33.55 28.67 4.39 o 8 5 1 586.40 579.55 18.40 o 9 5 1 1277.17 1203.02 34.59 o 10 5 1 745.51 807.28 26.00 o 11 5 1 1499.30 1510.46 43.36 o 12 5 1 1393.73 1440.49 49.08 o 13 5 1 1759.64 1877.61 77.50 o -13 6 1 208.84 246.95 21.74 o -12 6 1 14.07 13.24 4.65 o -11 6 1 10.61 4.39 3.82 o -10 6 1 1374.22 1381.99 39.82 o -9 6 1 3626.75 3632.33 95.63 o -8 6 1 7384.95 7452.42 218.58 o -7 6 1 725.20 737.66 22.38 o -6 6 1 6015.76 6067.77 177.75 o -5 6 1 3108.24 3075.54 71.11 o -4 6 1 114.15 136.22 5.16 o -3 6 1 2788.98 2465.84 70.40 o -2 6 1 5803.50 5774.99 281.62 o -1 6 1 3039.03 3241.90 82.94 o 0 6 1 34534.88 42823.57 2447.29 o 1 6 1 9528.78 5453.71 277.15 o 2 6 1 5272.47 5694.94 145.59 o 3 6 1 1831.58 1789.20 42.15 o 4 6 1 1033.66 1127.81 25.00 o 5 6 1 1831.09 1881.03 44.61 o 6 6 1 4190.76 4105.92 86.25 o 7 6 1 970.21 955.01 27.66 o 8 6 1 7271.92 5692.70 209.51 o 9 6 1 4542.68 4560.55 138.10 o 10 6 1 2144.44 2145.45 58.99 o 11 6 1 2.66 1.79 4.34 o 12 6 1 1.61 0.71 4.70 o -12 7 1 4221.61 4424.55 117.25 o -11 7 1 40.31 49.74 11.49 o -10 7 1 3503.42 3643.62 96.64 o -9 7 1 800.96 839.88 25.92 o -8 7 1 11.32 15.18 3.79 o -7 7 1 176.39 167.76 8.50 o -6 7 1 2843.04 2908.02 76.34 o -5 7 1 5266.48 5279.04 155.03 o -4 7 1 17919.74 12801.78 703.00 o -3 7 1 3126.90 3181.07 129.40 o -2 7 1 8758.32 9062.46 271.59 o -1 7 1 3004.30 2855.55 129.41 o 0 7 1 77.28 67.84 3.33 o 1 7 1 828.71 797.07 20.15 o 2 7 1 7115.88 3510.71 178.17 o 3 7 1 253.38 341.80 8.95 o 4 7 1 15988.08 17814.92 444.67 o 5 7 1 7652.33 8048.03 202.98 o 6 7 1 2360.58 2350.74 55.54 o 7 7 1 1.70 -1.27 2.83 o 8 7 1 311.01 291.55 11.64 o 9 7 1 131.52 125.30 7.95 o 10 7 1 1626.80 1601.38 53.24 o 11 7 1 208.53 199.55 13.19 o 12 7 1 2335.83 2342.08 75.95 o -12 8 1 78.52 72.53 8.80 o -11 8 1 127.09 118.73 8.63 o -10 8 1 1277.86 1182.15 35.27 o -9 8 1 2315.88 2218.84 60.75 o -8 8 1 4935.08 4874.30 180.66 o -7 8 1 20.07 23.48 4.89 o -6 8 1 6376.37 6163.39 311.40 o -5 8 1 2131.70 2127.84 56.89 o -4 8 1 128.06 122.96 5.77 o -3 8 1 2602.17 2568.97 60.03 o -2 8 1 3384.51 3504.33 80.41 o -1 8 1 2592.58 2835.20 59.87 o 0 8 1 16971.10 10654.51 388.18 o 1 8 1 3391.29 3455.25 145.17 o 2 8 1 5337.28 5556.75 163.52 o 3 8 1 53.23 44.64 3.02 o 4 8 1 67.61 75.06 6.97 o 5 8 1 1366.65 1382.20 30.74 o 6 8 1 1676.38 1680.20 46.03 o 7 8 1 1125.98 1172.85 33.71 o 8 8 1 4085.26 4093.76 107.12 o 9 8 1 246.21 236.89 13.37 o 10 8 1 2179.01 2130.19 68.91 o 11 8 1 374.26 349.52 17.49 o 12 8 1 159.52 161.56 12.64 o -11 9 1 283.55 307.97 26.17 o -10 9 1 2585.20 2527.33 69.35 o -9 9 1 0.64 1.47 3.69 o -8 9 1 215.68 220.37 24.78 o -7 9 1 37.65 30.28 5.27 o -6 9 1 847.77 814.81 24.68 o -5 9 1 1624.27 1622.85 44.54 o -4 9 1 17404.21 19390.81 561.49 o -3 9 1 232.03 271.72 15.32 o -2 9 1 8616.98 9024.74 264.96 o -1 9 1 1097.53 999.68 22.69 o 0 9 1 1.38 15.59 3.51 o 1 9 1 623.25 617.21 20.25 o 2 9 1 5180.44 3522.64 105.29 o 3 9 1 53.06 49.63 4.56 o 4 9 1 8891.44 5987.61 219.60 o 5 9 1 1621.61 1663.01 40.42 o 6 9 1 1255.82 1286.85 36.45 o 7 9 1 936.24 904.16 32.09 o 8 9 1 145.61 132.48 9.97 o 9 9 1 136.24 121.29 12.09 o 10 9 1 1506.94 1463.25 50.00 o 11 9 1 0.03 2.13 4.94 o -11 10 1 416.70 427.03 20.13 o -10 10 1 631.05 606.29 25.01 o -9 10 1 45.22 48.44 8.97 o -8 10 1 6192.89 6336.27 163.51 o -7 10 1 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