#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217173.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_2217173_Fobs loop_ _publ_author_name 'Wang, Hongyun' 'Yin, Handong' 'Wang, Daqi' _publ_section_title ; catena-Poly[[trimethyltin(IV)]-\m-quinaldato] ; _journal_coeditor_code LH2573 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m26 _journal_volume 64 _journal_year 2008 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0487 _cell_length_b 25.0113 _cell_length_c 15.5872 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file lh2573Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070313c in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.31 _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, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 2617.39 3344.31 88.62 o 4 0 0 1949.26 1627.74 236.41 o 6 0 0 9519.23 9293.90 353.27 o 8 0 0 1251.51 1069.67 143.74 o 1 1 0 1644.96 1713.98 41.78 o 3 1 0 53253.06 54856.88 755.14 o 5 1 0 4105.94 4265.71 103.13 o 7 1 0 324.06 127.46 61.91 o 0 2 0 7995.22 8228.73 157.43 o 2 2 0 19031.87 20423.09 289.86 o 4 2 0 1730.56 1713.74 117.26 o 6 2 0 8635.82 8601.89 370.37 o 8 2 0 349.46 431.01 78.77 o 1 3 0 28557.77 29641.50 394.48 o 3 3 0 8945.62 9290.29 163.53 o 5 3 0 87.22 94.16 47.68 o 7 3 0 4231.01 4177.72 287.35 o 0 4 0 1716.76 1648.27 42.22 o 2 4 0 264.79 306.27 63.96 o 4 4 0 16827.55 16766.74 442.38 o 6 4 0 16.61 -63.89 55.67 o 8 4 0 17.31 -86.86 57.90 o 1 5 0 69095.12 71042.48 714.80 o 3 5 0 72.23 91.63 21.12 o 5 5 0 9815.08 9924.98 205.65 o 7 5 0 3919.05 4086.70 160.23 o 0 6 0 3482.03 3197.03 75.23 o 2 6 0 10684.92 10309.16 132.55 o 4 6 0 21457.51 21758.46 376.40 o 6 6 0 90.87 45.47 42.30 o 8 6 0 37.98 24.25 64.21 o 1 7 0 9403.97 9604.55 106.76 o 3 7 0 1481.44 1532.67 54.32 o 5 7 0 937.87 1004.64 74.44 o 7 7 0 3641.78 3580.66 350.66 o 0 8 0 77439.69 75915.89 1376.27 o 2 8 0 159.77 202.93 36.67 o 4 8 0 1528.15 1531.01 129.27 o 6 8 0 4823.67 4952.71 141.10 o 8 8 0 12.36 18.17 59.99 o 1 9 0 1093.55 1138.47 31.94 o 3 9 0 32356.64 31536.49 539.95 o 5 9 0 2514.42 2511.75 89.45 o 7 9 0 56.27 12.57 103.20 o 0 10 0 128694.03 131098.72 2520.95 o 2 10 0 6107.22 5823.33 85.87 o 4 10 0 569.15 573.49 46.84 o 6 10 0 6582.30 6733.75 398.90 o 1 11 0 244.66 357.78 41.82 o 3 11 0 53053.89 54192.53 727.37 o 5 11 0 3227.37 3192.28 101.99 o 7 11 0 313.40 287.40 67.14 o 0 12 0 71364.91 72492.77 1101.57 o 2 12 0 997.06 970.48 30.56 o 4 12 0 847.47 745.71 52.68 o 6 12 0 3771.63 3770.75 194.12 o 1 13 0 1339.80 1191.27 35.55 o 3 13 0 2632.75 2461.27 77.26 o 5 13 0 10.08 67.68 38.35 o 7 13 0 2209.76 2636.28 150.36 o 0 14 0 1107.96 920.35 32.77 o 2 14 0 7216.83 6910.16 121.26 o 4 14 0 11622.83 11495.53 227.61 o 6 14 0 45.97 106.32 48.08 o 1 15 0 26628.95 26768.76 331.73 o 3 15 0 348.49 319.14 36.08 o 5 15 0 1237.69 1169.62 70.43 o 7 15 0 2167.26 2165.19 256.18 o 0 16 0 308.53 170.00 63.96 o 2 16 0 7643.43 7544.78 191.07 o 4 16 0 8470.82 8385.05 182.06 o 6 16 0 0.85 -52.96 42.76 o 1 17 0 7741.89 7639.04 132.66 o 3 17 0 1891.48 1716.56 131.42 o 5 17 0 1814.08 1822.69 103.62 o 0 18 0 4168.71 4024.03 122.18 o 2 18 0 81.42 147.60 23.82 o 4 18 0 1702.41 1819.35 98.09 o 6 18 0 1040.24 1163.86 183.47 o 1 19 0 230.81 164.23 39.13 o 3 19 0 10753.45 10466.39 414.54 o 5 19 0 138.07 130.09 53.63 o 0 20 0 27370.50 26657.50 756.15 o 2 20 0 2583.10 2591.03 78.92 o 4 20 0 194.99 139.50 52.30 o 6 20 0 1616.95 1531.82 122.85 o 1 21 0 806.98 815.88 54.03 o 3 21 0 9440.86 9209.23 248.64 o 5 21 0 3065.97 2896.24 134.11 o 0 22 0 9520.11 10071.58 363.88 o 2 22 0 168.11 201.99 37.90 o 4 22 0 296.97 372.77 67.84 o 1 23 0 593.40 743.80 71.67 o 3 23 0 1434.91 1513.98 96.44 o 5 23 0 11.91 106.98 59.26 o 0 24 0 2297.36 2126.97 148.98 o 2 24 0 3129.15 3048.32 95.79 o 4 24 0 2527.41 2396.51 125.80 o 1 25 0 5948.39 6191.80 276.74 o 3 25 0 0.33 -59.30 75.95 o 0 26 0 1124.21 830.16 106.70 o 2 26 0 2340.80 2366.04 88.61 o 4 26 0 2795.60 2717.27 159.34 o 1 27 0 2242.62 2213.82 85.98 o 3 27 0 80.27 34.41 57.48 o 0 28 0 401.80 405.62 93.50 o 2 28 0 130.98 214.36 48.58 o 1 29 0 37.59 21.53 43.19 o 2 0 1 133964.11 137319.42 1799.35 o 4 0 1 7337.24 7731.17 192.22 o 6 0 1 1918.00 1830.31 87.50 o 8 0 1 569.84 567.46 84.02 o -7 1 1 811.21 772.08 84.11 o -5 1 1 7949.10 8229.71 177.74 o -3 1 1 15304.18 15506.82 473.39 o -1 1 1 50671.55 55177.63 1468.66 o 1 1 1 52503.41 54481.58 1420.10 o 3 1 1 14986.45 14681.33 339.76 o 5 1 1 7919.76 7881.01 251.45 o 7 1 1 820.64 792.63 85.24 o -8 2 1 1553.58 1479.06 111.73 o -6 2 1 5076.46 5364.91 143.91 o -4 2 1 17522.90 17846.71 638.20 o -2 2 1 11560.00 11770.41 173.84 o 0 2 1 42033.63 42738.95 654.94 o 2 2 1 12935.64 13044.21 262.99 o 4 2 1 17552.01 17884.79 325.49 o 6 2 1 5170.71 5440.79 197.36 o 8 2 1 1485.72 1412.68 111.25 o -7 3 1 907.35 885.93 74.60 o -5 3 1 14313.53 14413.66 350.60 o -3 3 1 15428.16 15022.19 299.84 o -1 3 1 56552.13 59257.22 1403.40 o 1 3 1 55672.19 57083.92 679.88 o 3 3 1 15968.02 16171.70 444.42 o 5 3 1 14489.77 14646.92 332.98 o 7 3 1 906.55 907.43 88.37 o -8 4 1 912.21 887.01 94.21 o -6 4 1 1902.52 1849.89 174.76 o -4 4 1 5926.19 5856.38 101.62 o -2 4 1 15286.18 15960.46 321.94 o 0 4 1 36784.81 36372.07 564.28 o 2 4 1 15004.61 15073.90 193.61 o 4 4 1 5689.20 5577.49 131.21 o 6 4 1 1955.83 1877.56 105.53 o 8 4 1 963.55 930.81 121.87 o -7 5 1 279.29 281.96 59.15 o -5 5 1 3530.10 3369.38 170.99 o -3 5 1 1743.17 1779.77 101.11 o -1 5 1 11246.81 11287.55 134.26 o 1 5 1 10605.63 10670.10 139.09 o 3 5 1 1763.47 1731.95 58.23 o 5 5 1 3604.95 3574.85 92.26 o 7 5 1 268.73 273.34 65.45 o -8 6 1 905.74 833.43 94.63 o -6 6 1 1943.48 2087.22 90.66 o -4 6 1 8744.25 8468.54 261.44 o -2 6 1 16856.79 16305.37 230.36 o 0 6 1 17505.19 17627.61 275.35 o 2 6 1 17008.98 16737.08 239.26 o 4 6 1 8629.53 8732.04 243.36 o 6 6 1 1930.98 1751.48 149.70 o 8 6 1 901.14 842.20 92.46 o -7 7 1 1165.26 1092.75 77.34 o -5 7 1 8950.30 9082.00 465.82 o -3 7 1 9086.96 9194.66 163.79 o -1 7 1 18954.36 18252.80 214.90 o 1 7 1 20140.87 19773.74 223.61 o 3 7 1 8951.72 9245.79 145.79 o 5 7 1 8986.44 9127.94 236.69 o 7 7 1 1124.46 1114.89 92.00 o -8 8 1 1108.06 1095.63 101.55 o -6 8 1 2048.01 1904.64 86.98 o -4 8 1 15464.79 15116.50 708.39 o -2 8 1 24748.52 25022.71 524.51 o 0 8 1 43379.27 44165.47 672.10 o 2 8 1 25104.35 25326.50 381.52 o 4 8 1 15343.50 15570.84 303.46 o 6 8 1 2106.89 2123.51 149.14 o 8 8 1 1083.80 1043.30 215.05 o -7 9 1 332.11 470.83 81.33 o -5 9 1 5758.67 5732.73 153.33 o -3 9 1 3896.12 3870.94 73.10 o -1 9 1 24472.14 24066.44 375.65 o 1 9 1 24060.60 23907.54 254.76 o 3 9 1 3787.00 3687.92 77.62 o 5 9 1 5613.41 5659.78 142.21 o 7 9 1 335.11 474.24 75.79 o -6 10 1 2182.44 2085.89 146.29 o -4 10 1 3133.10 3110.29 93.22 o -2 10 1 13134.83 13731.17 202.64 o 0 10 1 3553.48 3567.01 64.82 o 2 10 1 13437.86 13583.67 201.60 o 4 10 1 3084.01 3055.61 90.58 o 6 10 1 2200.53 2081.11 157.46 o -7 11 1 414.13 462.54 62.50 o -5 11 1 6851.28 6370.23 382.35 o -3 11 1 4111.38 4261.63 81.61 o -1 11 1 49234.12 51514.41 790.83 o 1 11 1 49806.90 51422.08 685.26 o 3 11 1 4154.68 4129.65 86.15 o 5 11 1 6881.26 6656.11 357.05 o 7 11 1 421.57 430.32 73.52 o -6 12 1 2450.02 2303.22 187.99 o -4 12 1 7539.27 7542.11 266.79 o -2 12 1 17296.66 17292.17 207.90 o 0 12 1 36563.71 37929.13 503.32 o 2 12 1 16338.16 16273.91 372.19 o 4 12 1 7410.69 7637.28 166.77 o 6 12 1 2526.69 2337.76 114.74 o -7 13 1 1438.48 1451.68 88.81 o -5 13 1 6848.50 6549.87 363.40 o -3 13 1 10777.00 10604.99 167.01 o -1 13 1 20074.80 19992.48 280.03 o 1 13 1 19268.53 19119.75 275.43 o 3 13 1 10638.40 10552.12 172.17 o 5 13 1 6818.41 6592.15 374.70 o 7 13 1 1458.69 1697.18 113.29 o -6 14 1 3196.61 3163.98 112.33 o -4 14 1 3056.41 2921.82 95.08 o -2 14 1 14778.33 14670.70 284.95 o 0 14 1 2458.18 1899.61 68.25 o 2 14 1 15269.58 14823.52 187.58 o 4 14 1 3139.43 3086.49 94.84 o 6 14 1 3237.34 3118.89 137.50 o -7 15 1 11.11 -19.83 46.32 o -5 15 1 2294.36 2137.50 92.32 o -3 15 1 1902.77 1971.91 77.53 o -1 15 1 6130.54 6028.15 140.56 o 1 15 1 5916.02 5597.26 120.19 o 3 15 1 1965.96 2089.44 99.11 o 5 15 1 2580.79 2563.47 156.19 o 7 15 1 12.79 -14.13 77.75 o -6 16 1 649.06 538.33 61.65 o -4 16 1 2191.46 2166.84 82.59 o -2 16 1 7726.56 8081.93 114.35 o 0 16 1 425.65 622.28 65.68 o 2 16 1 7471.80 7232.21 122.74 o 4 16 1 2047.66 1937.71 78.85 o 6 16 1 773.49 888.22 85.43 o -5 17 1 4539.83 4327.39 170.80 o -3 17 1 2958.13 2962.35 193.03 o -1 17 1 7051.77 6817.43 141.29 o 1 17 1 7084.27 6844.89 143.82 o 3 17 1 2995.09 2738.14 109.78 o 5 17 1 4512.08 4304.35 378.81 o -6 18 1 1552.04 1647.90 124.24 o -4 18 1 5483.89 5359.18 458.36 o -2 18 1 8990.84 8850.62 152.05 o 0 18 1 8395.25 7999.24 162.14 o 2 18 1 8898.35 8607.92 141.99 o 4 18 1 5365.59 5230.89 215.55 o 6 18 1 1514.25 1493.23 131.42 o -5 19 1 1754.31 1692.56 199.06 o -3 19 1 1800.74 1834.84 91.84 o -1 19 1 6488.01 6682.75 199.24 o 1 19 1 6418.82 6490.00 144.10 o 3 19 1 1834.12 1710.83 75.25 o 5 19 1 1783.47 1653.15 99.02 o -6 20 1 281.61 274.10 71.57 o -4 20 1 633.40 798.08 75.47 o -2 20 1 3884.17 3803.90 90.96 o 0 20 1 1819.11 1953.80 72.26 o 2 20 1 4045.74 3932.25 90.68 o 4 20 1 691.13 749.35 72.21 o 6 20 1 245.07 247.40 130.36 o -5 21 1 1312.35 1302.05 93.73 o -3 21 1 1687.95 1596.27 93.78 o -1 21 1 4599.45 4453.57 123.25 o 1 21 1 4617.14 4320.12 144.40 o 3 21 1 1685.94 1624.69 150.35 o 5 21 1 1254.91 1277.27 98.47 o -4 22 1 2477.81 2491.39 194.83 o -2 22 1 3931.01 3829.37 114.07 o 0 22 1 4315.03 4181.88 114.21 o 2 22 1 3935.01 3844.40 115.92 o 4 22 1 2489.61 2318.73 115.32 o -5 23 1 2755.55 2744.34 176.88 o -3 23 1 2340.30 2380.81 119.12 o -1 23 1 7262.05 7204.04 196.58 o 1 23 1 7179.00 7185.82 166.41 o 3 23 1 2365.09 2332.78 116.06 o 5 23 1 2788.87 2569.33 131.03 o -4 24 1 1212.37 1311.81 99.67 o -2 24 1 5401.43 5416.42 133.11 o 0 24 1 1956.76 2138.19 86.03 o 2 24 1 5314.31 4930.80 145.69 o 4 24 1 1222.37 1124.66 103.77 o -3 25 1 486.39 598.89 75.89 o -1 25 1 2158.72 2186.86 106.24 o 1 25 1 2173.85 1980.76 95.42 o 3 25 1 471.24 489.34 72.45 o -4 26 1 256.27 230.46 66.40 o -2 26 1 992.77 1015.10 65.40 o 0 26 1 21.74 125.87 53.18 o 2 26 1 918.48 940.69 63.29 o 4 26 1 242.63 208.68 75.54 o -3 27 1 997.87 1006.68 90.68 o -1 27 1 1381.89 1307.25 68.24 o 1 27 1 1384.96 1241.52 85.92 o 3 27 1 1015.29 1069.14 92.52 o -2 28 1 2113.10 2026.61 85.68 o 0 28 1 1741.75 1846.43 110.36 o 2 28 1 2103.64 1996.65 84.57 o -1 29 1 1323.61 1309.43 72.00 o 1 29 1 1350.42 1333.32 73.06 o 0 0 2 2678.19 2587.61 78.98 o 2 0 2 3805.59 3767.39 139.01 o 4 0 2 69772.11 74937.41 1440.38 o 6 0 2 0.03 -59.86 39.91 o 8 0 2 431.77 382.21 81.83 o -7 1 2 5726.34 5893.42 163.26 o -5 1 2 4573.92 4673.15 95.90 o -3 1 2 4909.64 4784.52 157.29 o -1 1 2 138616.08 146616.73 5896.11 o 1 1 2 132138.72 132858.45 2304.22 o 3 1 2 4830.73 4727.54 127.28 o 5 1 2 4585.69 4345.98 166.80 o 7 1 2 5757.63 6045.60 165.35 o -8 2 2 27.44 28.85 60.55 o -6 2 2 1034.74 1193.05 78.45 o -4 2 2 7369.45 7411.27 125.11 o -2 2 2 38249.62 40218.69 633.72 o 0 2 2 16251.33 16666.14 257.77 o 2 2 2 38079.12 39101.30 522.00 o 4 2 2 7119.52 7089.11 256.42 o 6 2 2 965.17 1081.95 79.88 o 8 2 2 28.20 -24.75 72.12 o -7 3 2 1479.37 1437.77 84.68 o -5 3 2 513.76 641.96 52.59 o -3 3 2 17174.89 17722.54 524.62 o -1 3 2 976.83 968.08 25.92 o 1 3 2 1037.77 952.56 25.82 o 3 3 2 17098.26 17124.66 242.66 o 5 3 2 496.83 488.79 49.07 o 7 3 2 1448.66 1276.88 97.51 o -8 4 2 596.36 675.14 74.64 o -6 4 2 6288.09 6491.58 162.63 o -4 4 2 844.26 801.89 36.09 o -2 4 2 10080.27 10741.61 232.55 o 0 4 2 109542.37 110350.07 1809.17 o 2 4 2 10014.37 10287.00 258.13 o 4 4 2 883.44 745.52 90.21 o 6 4 2 6635.71 6852.04 166.47 o 8 4 2 578.01 562.37 82.72 o -7 5 2 75.46 -39.71 44.05 o -5 5 2 6388.85 6212.15 148.46 o -3 5 2 36693.51 38242.23 854.42 o -1 5 2 8271.22 8339.23 101.52 o 1 5 2 8408.59 8564.37 170.85 o 3 5 2 35961.77 36487.44 538.07 o 5 5 2 6524.15 6425.56 207.36 o 7 5 2 78.46 -41.80 54.20 o -8 6 2 563.32 676.30 76.52 o -6 6 2 7896.57 7722.84 403.65 o -4 6 2 19.06 25.32 16.53 o -2 6 2 6639.75 6627.72 112.46 o 0 6 2 59530.66 56774.77 875.77 o 2 6 2 6683.94 6585.13 103.85 o 4 6 2 19.35 -22.12 18.34 o 6 6 2 7809.69 7884.77 613.04 o 8 6 2 565.93 690.07 136.49 o -7 7 2 649.86 655.43 69.55 o -5 7 2 35.98 29.33 35.18 o -3 7 2 25393.86 26849.22 368.12 o -1 7 2 842.07 944.03 21.44 o 1 7 2 932.84 912.91 21.62 o 3 7 2 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