#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208887.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_2208887_Fobs loop_ _publ_author_name 'Li, Fa-Hui' 'Yin, Han-Dong' 'Sun, Li' 'Zhao, Qiang' 'Liu, Wen-Li' _publ_section_title ; Di-\m~2~-chloro-1:2\k^2^Cl,3:4\k^2^Cl-chloro-4\kCl-(6-chloropyridine-3-carboxylato-1\k^2^O,O')octamethyl-1\k^2^C,2\k^2^C,3\k^2^C,4\k^2^C-di-\m~3~-oxo-1:2:3\k^3^O,2:3:4\k^3^O-tetratin(IV) diethyl ether solvate ; _journal_coeditor_code HB2023 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1117 _journal_page_last m1118 _journal_volume 62 _journal_year 2006 _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 113.059 _cell_angle_gamma 90.000 _cell_length_a 16.1228 _cell_length_b 11.0953 _cell_length_c 20.3089 _exptl_crystal_F_000 1756.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hb2023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060310a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 686.64 _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 7.22 1308.04 67.85 o 4 0 0 471478.75 275784.72 4855.68 o 6 0 0 153.90 20.13 34.20 o 8 0 0 346.12 415.35 83.85 o 10 0 0 1754.20 1709.32 161.32 o 12 0 0 3883.12 3354.98 246.02 o 14 0 0 376.14 492.55 138.73 o 1 1 0 8738.88 9565.05 122.63 o 2 1 0 5061.67 5487.07 109.36 o 3 1 0 10173.90 10501.05 143.63 o 4 1 0 37305.25 38780.82 438.58 o 5 1 0 74660.34 73600.86 792.04 o 6 1 0 11283.96 11513.76 185.70 o 7 1 0 11339.80 10657.22 186.60 o 8 1 0 25273.04 26021.41 361.65 o 9 1 0 27065.13 27324.33 389.08 o 10 1 0 24694.42 25185.04 379.53 o 11 1 0 2789.47 2760.85 162.31 o 12 1 0 4147.04 3998.53 219.91 o 13 1 0 2732.99 2492.82 156.33 o 14 1 0 3601.93 3721.11 246.44 o 15 1 0 222.00 240.38 83.37 o 0 2 0 728.16 75.73 57.23 o 1 2 0 30340.02 44969.38 606.03 o 2 2 0 2793.30 4106.32 99.19 o 3 2 0 737.22 792.26 38.31 o 4 2 0 1291.18 1070.11 55.66 o 5 2 0 66353.73 67758.29 807.10 o 6 2 0 1111.54 1038.70 49.70 o 7 2 0 2180.60 2132.60 77.30 o 8 2 0 715.00 638.90 57.97 o 9 2 0 16206.17 15741.31 265.12 o 10 2 0 69.88 49.05 38.06 o 11 2 0 415.19 389.55 155.68 o 12 2 0 1619.15 1556.12 134.31 o 13 2 0 12.16 -2.63 69.30 o 14 2 0 1920.55 1866.52 140.03 o 15 2 0 65.32 -0.76 69.42 o 16 2 0 143.34 -135.15 135.15 o 1 3 0 21956.66 23476.78 254.61 o 2 3 0 5418.39 5759.03 117.73 o 3 3 0 9037.60 9870.15 168.26 o 4 3 0 40595.64 39980.37 478.70 o 5 3 0 8158.05 8229.07 159.13 o 6 3 0 52.74 46.05 17.67 o 7 3 0 1221.11 1164.79 87.66 o 8 3 0 70609.24 68271.05 986.90 o 9 3 0 1362.42 1167.07 99.21 o 10 3 0 3746.76 3754.86 162.20 o 11 3 0 190.37 132.65 120.93 o 12 3 0 24269.37 24228.46 1328.73 o 13 3 0 6835.30 6989.46 380.35 o 14 3 0 2518.47 2686.01 167.70 o 15 3 0 1173.24 1195.35 584.53 o 16 3 0 1284.31 918.10 238.27 o 17 3 0 3884.79 4320.78 238.15 o 0 4 0 9936.30 11752.83 243.96 o 1 4 0 13855.98 16235.23 176.37 o 2 4 0 184.81 76.72 33.60 o 3 4 0 28701.93 30312.27 398.24 o 4 4 0 242.72 264.38 41.85 o 5 4 0 929.08 1062.47 64.24 o 6 4 0 1320.82 1248.95 69.97 o 7 4 0 30611.65 30781.57 531.58 o 8 4 0 436.26 602.09 90.37 o 9 4 0 7575.53 7208.94 228.70 o 10 4 0 842.70 887.66 211.52 o 11 4 0 1796.48 1828.32 228.35 o 12 4 0 1207.13 1380.51 153.16 o 13 4 0 12409.31 12658.83 364.09 o 14 4 0 199.86 234.49 81.37 o 15 4 0 699.00 504.16 236.22 o 16 4 0 20.69 -139.84 139.84 o 1 5 0 3441.65 3182.89 68.58 o 2 5 0 79.12 48.51 18.54 o 3 5 0 12078.88 11613.72 173.34 o 4 5 0 14407.28 15381.92 266.73 o 5 5 0 198.38 115.84 41.36 o 6 5 0 4026.37 4003.34 142.03 o 7 5 0 9387.89 9224.47 344.08 o 8 5 0 32163.06 32739.77 593.84 o 9 5 0 4561.09 4340.48 185.29 o 10 5 0 1341.90 1268.17 112.71 o 11 5 0 247.36 129.20 76.88 o 12 5 0 15454.52 15072.77 399.89 o 13 5 0 10418.20 9930.47 324.96 o 14 5 0 301.89 263.15 92.92 o 15 5 0 186.78 5.90 149.33 o 16 5 0 867.03 464.96 197.18 o 0 6 0 1887.11 1727.77 115.58 o 1 6 0 19121.53 18717.64 221.16 o 2 6 0 67.39 10.65 29.54 o 3 6 0 903.83 1018.01 62.86 o 4 6 0 1747.28 2041.25 71.49 o 5 6 0 18041.40 18673.57 377.31 o 6 6 0 105.98 130.29 52.36 o 7 6 0 2034.11 2088.62 113.71 o 8 6 0 728.82 721.81 84.42 o 9 6 0 4244.22 3973.70 292.77 o 10 6 0 105.46 26.69 61.82 o 11 6 0 1692.00 1515.06 145.09 o 12 6 0 134.90 -1.83 96.59 o 13 6 0 2.93 152.75 93.79 o 14 6 0 331.59 317.02 114.03 o 15 6 0 141.00 90.17 136.65 o 1 7 0 1805.86 1548.82 86.81 o 2 7 0 976.50 1083.93 54.88 o 3 7 0 53.11 9.64 46.42 o 4 7 0 262.07 220.99 64.22 o 5 7 0 5751.17 5727.10 179.93 o 6 7 0 189.77 100.77 59.35 o 7 7 0 1696.11 1581.28 107.64 o 8 7 0 6132.07 5879.49 190.88 o 9 7 0 5961.14 5984.83 197.44 o 10 7 0 1409.64 1464.60 147.56 o 11 7 0 348.43 230.03 98.00 o 12 7 0 2541.90 2536.73 185.27 o 13 7 0 1665.48 1733.46 159.83 o 14 7 0 1136.77 1332.30 163.82 o 0 8 0 65674.35 63996.97 731.30 o 1 8 0 2008.49 2307.41 74.55 o 2 8 0 4.74 -34.70 34.70 o 3 8 0 2372.10 2374.88 124.66 o 4 8 0 34854.58 36466.93 550.97 o 5 8 0 133.95 195.41 71.01 o 6 8 0 57.70 79.66 60.89 o 7 8 0 1156.73 1113.13 126.05 o 8 8 0 1492.10 1404.27 139.43 o 9 8 0 224.19 397.44 84.41 o 10 8 0 157.07 118.47 88.41 o 11 8 0 137.10 -83.40 83.40 o 12 8 0 2309.60 2244.24 208.09 o 13 8 0 391.87 494.65 120.84 o 14 8 0 6.91 -85.06 85.06 o 1 9 0 2078.69 2198.67 101.66 o 2 9 0 1379.30 1231.44 112.64 o 3 9 0 228.75 146.81 55.28 o 4 9 0 682.72 660.02 80.66 o 5 9 0 5408.28 5849.85 204.13 o 6 9 0 3910.47 3769.90 166.92 o 7 9 0 1700.57 1651.24 128.50 o 8 9 0 151.43 74.51 75.19 o 9 9 0 2974.32 3063.44 162.07 o 10 9 0 1840.98 1755.73 140.89 o 11 9 0 846.75 647.75 153.20 o 12 9 0 2.39 -82.66 82.66 o 0 10 0 435.42 715.65 188.35 o 1 10 0 3074.70 2647.87 132.82 o 2 10 0 36.42 -46.78 46.78 o 3 10 0 109.38 -0.52 52.24 o 4 10 0 128.28 150.89 75.40 o 5 10 0 5421.51 5305.86 204.84 o 6 10 0 0.31 -57.35 57.35 o 7 10 0 79.10 -52.35 58.71 o 8 10 0 3.54 -62.33 62.33 o 9 10 0 2472.14 2489.68 137.80 o 10 10 0 0.34 -58.76 58.76 o 11 10 0 5.36 -70.28 70.28 o 1 11 0 3680.88 3630.93 229.01 o 2 11 0 214.18 230.83 111.74 o 3 11 0 1046.44 1176.98 103.23 o 4 11 0 2320.88 2326.41 122.32 o 5 11 0 1744.08 1885.27 130.49 o 6 11 0 5.16 -55.94 55.94 o 7 11 0 3.38 -60.11 60.11 o 8 11 0 2514.76 2645.44 128.03 o 9 11 0 3.08 -32.72 61.55 o 0 12 0 711.39 563.15 200.21 o 1 12 0 923.90 1230.92 220.76 o 2 12 0 70.05 -8.85 108.52 o 3 12 0 1804.63 2251.17 219.63 o 4 12 0 502.71 569.77 145.97 o 5 12 0 0.23 -43.99 63.38 o 6 12 0 409.29 369.66 90.40 o 7 12 0 498.61 536.41 96.22 o 1 13 0 80.02 74.32 112.71 o 2 13 0 32.18 -99.73 99.73 o 3 13 0 266.81 282.10 130.98 o -17 0 1 2246.82 2370.66 356.60 o -15 0 1 8.39 30.89 80.25 o -13 0 1 1636.09 1494.42 129.92 o -11 0 1 2462.53 2900.99 204.10 o -9 0 1 294.70 145.34 69.78 o -7 0 1 33388.80 37559.30 819.16 o -5 0 1 9191.77 10421.02 289.05 o -3 0 1 42720.93 45406.71 863.29 o 3 0 1 6619.80 7142.16 204.65 o 5 0 1 230417.38 188639.92 3388.63 o 7 0 1 1724.90 1708.22 133.22 o 9 0 1 92915.62 91692.43 1830.29 o 11 0 1 71.20 -66.47 66.47 o 13 0 1 7859.95 6769.71 281.86 o 15 0 1 7.52 -42.20 94.88 o -17 1 1 5395.29 5085.15 431.65 o -16 1 1 529.86 509.09 198.01 o -15 1 1 93.22 74.60 66.30 o -14 1 1 1190.80 1364.72 152.65 o -13 1 1 5635.13 5750.09 220.22 o -12 1 1 22.78 -54.68 54.68 o -11 1 1 95.27 65.72 36.23 o -10 1 1 11959.34 12539.80 235.04 o -9 1 1 5373.50 5525.96 186.01 o -8 1 1 975.12 938.11 312.64 o -7 1 1 133.29 63.39 36.46 o -6 1 1 2428.42 3036.58 80.16 o -5 1 1 139572.63 127951.84 1735.23 o -4 1 1 68334.52 64758.88 689.23 o -3 1 1 101.39 40.94 12.50 o -2 1 1 1485.58 166.04 16.51 o -1 1 1 154717.36 102520.86 1174.24 o 0 1 1 243182.53 121739.32 2430.37 o 1 1 1 11370.54 18244.43 264.85 o 2 1 1 2097.29 4161.20 95.40 o 3 1 1 14783.47 15254.02 253.71 o 4 1 1 38010.44 37188.54 496.69 o 5 1 1 8166.22 8896.22 153.09 o 6 1 1 24.50 -16.45 18.84 o 7 1 1 623.13 627.39 62.33 o 8 1 1 17.07 16.26 32.75 o 9 1 1 649.82 539.81 64.37 o 10 1 1 5322.69 5093.87 148.46 o 11 1 1 1830.15 1779.83 233.86 o 12 1 1 588.65 475.18 214.43 o 13 1 1 2952.62 2816.41 169.37 o 14 1 1 3639.21 3390.04 237.62 o 15 1 1 1309.75 1618.30 215.93 o 16 1 1 2050.11 2242.80 172.96 o -16 2 1 5302.48 5151.07 371.52 o -15 2 1 99.23 89.21 72.58 o -14 2 1 1549.62 1756.73 135.91 o -13 2 1 15296.73 15545.63 380.34 o -12 2 1 8633.99 8784.90 265.19 o -11 2 1 355.26 252.59 48.87 o -10 2 1 10140.62 9921.92 202.53 o -9 2 1 39246.91 40459.09 516.53 o -8 2 1 8751.70 8776.34 171.81 o -7 2 1 75.77 2.80 21.98 o -6 2 1 3156.98 2808.58 76.63 o -5 2 1 30270.63 32138.63 382.88 o -4 2 1 31176.24 32361.79 324.27 o -3 2 1 476.09 628.17 43.51 o -2 2 1 1391.51 1277.72 43.35 o -1 2 1 7106.32 7147.11 105.58 o 0 2 1 280457.66 202182.75 4466.83 o 1 2 1 122.94 311.70 122.44 o 2 2 1 71.16 49.76 15.52 o 3 2 1 98025.42 96937.20 2828.04 o 4 2 1 53982.96 54378.87 1391.27 o 5 2 1 643.60 658.00 37.62 o 6 2 1 371.40 288.18 27.38 o 7 2 1 55077.59 53987.49 742.10 o 8 2 1 9937.23 10008.51 159.32 o 9 2 1 79.13 79.62 33.66 o 10 2 1 6629.60 6581.85 136.59 o 11 2 1 3584.42 3415.65 292.36 o 12 2 1 1753.00 1546.22 243.93 o 13 2 1 18.51 -6.01 185.32 o 14 2 1 2419.57 2478.10 166.98 o 15 2 1 303.91 181.12 100.09 o 16 2 1 723.34 993.67 199.94 o -17 3 1 150.90 193.60 150.03 o -16 3 1 392.10 106.18 161.33 o -15 3 1 343.98 212.08 147.27 o -14 3 1 1903.15 1804.10 141.67 o -13 3 1 227.12 204.50 82.47 o -12 3 1 16812.41 17001.66 396.14 o -11 3 1 707.63 550.11 94.04 o -10 3 1 3965.30 4233.60 166.65 o -9 3 1 9248.84 9434.10 187.94 o -8 3 1 50321.46 48922.92 588.17 o -7 3 1 5990.66 5666.91 121.16 o -6 3 1 30.53 17.06 14.42 o -5 3 1 26104.35 26121.41 335.46 o -4 3 1 25240.72 23054.53 307.81 o -3 3 1 1780.23 1393.43 56.61 o -2 3 1 3722.23 3635.56 70.97 o -1 3 1 352.54 84.31 32.68 o 0 3 1 681.62 1059.06 48.43 o 1 3 1 9428.80 5401.02 75.59 o 2 3 1 7929.25 8911.78 156.21 o 3 3 1 71.18 125.25 30.93 o 4 3 1 12251.74 12994.12 210.96 o 5 3 1 14269.58 14451.22 290.62 o 6 3 1 4805.23 5032.63 103.30 o 7 3 1 570.85 431.18 43.84 o 8 3 1 34827.54 35525.23 463.34 o 9 3 1 2169.76 1910.69 151.13 o 10 3 1 5455.50 5357.49 323.67 o 11 3 1 18.31 3.20 56.27 o 12 3 1 13871.68 13450.77 364.77 o 13 3 1 13070.37 13079.29 368.91 o 14 3 1 407.21 193.56 128.93 o 15 3 1 166.24 120.03 72.68 o 16 3 1 190.35 60.47 74.45 o -17 4 1 2.79 -46.34 102.59 o -15 4 1 40.48 72.53 120.79 o -14 4 1 5497.68 5466.14 233.05 o -13 4 1 105.72 186.60 93.08 o -12 4 1 5505.15 5285.01 219.05 o -11 4 1 325.81 141.44 70.46 o -10 4 1 4031.66 3948.19 167.56 o -9 4 1 35.91 74.56 59.77 o -8 4 1 31622.34 32027.98 433.24 o -7 4 1 2057.88 1941.87 110.48 o -6 4 1 1619.72 1285.80 50.17 o -5 4 1 369.88 334.61 45.64 o -4 4 1 53024.78 52383.62 618.63 o -3 4 1 659.21 601.36 38.34 o -2 4 1 781.37 801.94 52.04 o -1 4 1 2680.41 2879.74 54.50 o 0 4 1 26883.61 27484.81 269.21 o 1 4 1 9692.05 10521.69 129.68 o 2 4 1 367.12 637.19 35.21 o 3 4 1 296.37 306.67 42.21 o 4 4 1 1468.91 1492.48 83.03 o 5 4 1 1874.29 1801.18 82.06 o 6 4 1 630.75 797.76 63.99 o 7 4 1 1868.98 1879.58 178.02 o 8 4 1 34181.84 34222.68 599.46 o 9 4 1 522.50 423.52 78.90 o 10 4 1 2618.65 2599.75 236.21 o 11 4 1 73.03 57.62 113.90 o 12 4 1 23933.91 25002.01 540.90 o 13 4 1 625.36 880.08 133.26 o 14 4 1 78.96 79.77 104.94 o 15 4 1 11.68 -58.65 58.65 o 16 4 1 3411.52 3439.38 173.35 o -16 5 1 212.69 -146.70 146.70 o -15 5 1 1396.61 1062.59 224.48 o -14 5 1 439.87 524.65 106.34 o -13 5 1 0.80 146.17 93.22 o -12 5 1 17042.27 16585.83 417.75 o -11 5 1 90.52 -19.96 62.58 o -10 5 1 721.26 680.81 92.82 o -9 5 1 1390.40 1398.20 172.92 o -8 5 1 49612.64 50244.26 650.21 o -7 5 1 8713.40 8417.69 197.96 o -6 5 1 2998.87 2861.74 111.20 o -5 5 1 8306.25 7705.98 179.13 o -4 5 1 27081.53 26856.80 312.34 o -3 5 1 23241.38 21820.33 299.29 o -2 5 1 177.93 232.41 27.23 o -1 5 1 5290.08 5357.82 84.83 o 0 5 1 7247.96 6553.41 107.62 o 1 5 1 24060.22 25432.68 262.84 o 2 5 1 57.97 63.51 26.07 o 3 5 1 794.88 631.09 30.14 o 4 5 1 1847.32 1630.78 94.24 o 5 5 1 14424.50 13793.11 257.05 o 6 5 1 743.80 762.57 74.27 o 7 5 1 152.69 143.62 54.26 o 8 5 1 18876.64 18287.16 406.16 o 9 5 1 416.91 363.64 80.27 o 10 5 1 366.60 217.13 109.35 o 11 5 1 145.51 -15.01 73.42 o 12 5 1 7841.30 8086.25 293.25 o 13 5 1 6325.14 6450.83 357.31 o 14 5 1 0.61 -67.58 67.58 o 15 5 1 0.40 -60.68 60.68 o 16 5 1 399.34 339.33 99.30 o -16 6 1 2026.06 1758.76 225.51 o -15 6 1 107.99 -100.67 122.74 o -14 6 1 74.54 115.60 78.25 o -13 6 1 14429.53 14552.11 408.01 o -12 6 1 6031.92 5603.43 299.53 o -11 6 1 24.23 -100.67 100.67 o -10 6 1 27.54 -13.68 56.61 o -9 6 1 17285.89 17766.62 337.17 o -8 6 1 38.64 18.06 49.02 o -7 6 1 825.26 745.70 83.79 o -6 6 1 399.32 317.22 58.97 o -5 6 1 2031.09 2074.08 106.04 o -4 6 1 13127.03 14098.61 371.59 o -3 6 1 2664.84 2986.00 91.63 o -2 6 1 1238.31 1250.80 44.23 o -1 6 1 3205.71 3146.33 71.46 o 0 6 1 38282.27 38749.79 404.74 o 1 6 1 2797.55 3191.10 79.13 o 2 6 1 62.35 10.90 39.97 o 3 6 1 17870.44 17065.51 192.10 o 4 6 1 39659.55 40030.25 547.61 o 5 6 1 1157.54 1220.23 93.55 o 6 6 1 3545.32 3740.18 140.68 o 7 6 1 21922.56 21746.96 376.60 o 8 6 1 3821.65 3903.57 152.85 o 9 6 1 327.23 442.81 180.50 o 10 6 1 3210.30 2933.20 170.65 o 11 6 1 2339.46 2164.48 289.71 o 12 6 1 424.87 448.99 118.22 o 13 6 1 28.19 107.32 85.22 o 14 6 1 1432.68 1478.27 163.27 o 15 6 1 187.39 32.53 79.08 o -15 7 1 102.42 -42.81 96.38 o -14 7 1 10.11 -19.43 77.20 o -13 7 1 544.43 610.78 126.88 o -12 7 1 80.68 102.69 97.65 o -11 7 1 31.66 -71.19 71.19 o -10 7 1 1515.00 1437.48 148.03 o -9 7 1 2279.02 2153.62 123.15 o -8 7 1 2205.30 1992.26 117.85 o -7 7 1 1239.46 1225.33 105.25 o -6 7 1 4430.44 4321.58 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