#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232828.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_2232828_Fobs loop_ _publ_author_name 'Zhang, Shaoliang' 'Zhang, Junhong' 'Zhang, Rufen' _publ_section_title ; catena-Poly[[chloridodimethyltin(IV)]-\m-chloroacetato-\k^2^O:O'] ; _journal_coeditor_code KP2369 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1805 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.891 _cell_angle_gamma 90.000 _cell_length_a 6.9881 _cell_length_b 9.9477 _cell_length_c 12.6860 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file kp2369Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100129f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.14 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 16994.61 19879.49 981.51 o 2 0 0 797.31 808.88 58.00 o 3 0 0 2989.12 3347.39 192.72 o 4 0 0 5620.44 6122.29 337.65 o 5 0 0 8080.37 12553.15 687.12 o 6 0 0 4619.81 9111.87 557.26 o 7 0 0 1155.81 3568.23 348.10 o 1 1 0 2333.33 2559.04 68.95 o 2 1 0 11098.37 11869.43 460.94 o 3 1 0 2362.88 2381.19 116.49 o 4 1 0 10986.78 11381.85 420.60 o 5 1 0 2136.14 3199.69 157.31 o 6 1 0 105.56 255.22 83.80 o 7 1 0 17.43 45.67 70.72 o 8 1 0 248.04 582.54 830.43 o 0 2 0 7526.57 7996.50 240.83 o 1 2 0 478.64 444.97 32.44 o 2 2 0 1268.86 1386.24 89.53 o 3 2 0 131.88 111.13 21.67 o 4 2 0 594.73 579.36 50.65 o 5 2 0 374.18 613.68 115.40 o 6 2 0 284.69 378.87 121.92 o 7 2 0 137.32 312.10 145.61 o 8 2 0 92.81 118.91 467.63 o 1 3 0 7.46 8.08 8.70 o 2 3 0 3099.12 3113.10 88.81 o 3 3 0 1202.96 1273.74 59.14 o 4 3 0 413.73 575.43 55.72 o 5 3 0 278.93 325.16 103.49 o 6 3 0 38.52 49.51 34.70 o 7 3 0 5.14 -52.28 46.17 o 0 4 0 38144.29 35957.18 1280.52 o 1 4 0 8148.13 8522.85 309.02 o 2 4 0 2796.65 2776.76 100.91 o 3 4 0 198.66 213.89 25.51 o 4 4 0 3673.75 3597.53 166.14 o 5 4 0 1815.66 1929.22 313.95 o 6 4 0 2088.94 2529.82 574.24 o 7 4 0 1092.51 1472.39 923.71 o 1 5 0 690.98 672.00 24.54 o 2 5 0 9202.25 8642.08 275.89 o 3 5 0 3029.72 3063.26 140.39 o 4 5 0 6056.03 6129.49 260.92 o 5 5 0 2463.37 2469.55 175.06 o 6 5 0 7.30 -5.02 36.16 o 7 5 0 1.56 -14.11 50.93 o 0 6 0 22886.63 23266.63 892.20 o 1 6 0 2868.69 2930.76 88.77 o 2 6 0 853.94 751.91 40.52 o 3 6 0 1042.79 982.99 56.15 o 4 6 0 954.27 863.31 58.24 o 5 6 0 2019.81 2124.01 126.61 o 6 6 0 1186.76 1323.28 120.62 o 7 6 0 393.79 715.23 185.43 o 1 7 0 2283.07 2269.20 72.23 o 2 7 0 1.90 14.86 17.42 o 3 7 0 14.23 24.34 19.80 o 4 7 0 1645.15 1502.51 80.77 o 5 7 0 124.67 118.42 46.10 o 6 7 0 9.29 11.99 75.58 o 0 8 0 626.55 629.58 110.29 o 1 8 0 370.50 317.42 46.98 o 2 8 0 162.11 138.13 27.14 o 3 8 0 1.25 -17.03 18.44 o 4 8 0 311.04 304.84 38.51 o 5 8 0 3.46 -4.30 31.97 o 6 8 0 137.50 99.88 50.69 o 1 9 0 36.63 -0.32 22.91 o 2 9 0 2387.67 2550.21 121.83 o 3 9 0 724.92 809.76 60.53 o 4 9 0 591.67 639.42 56.99 o 5 9 0 839.54 876.77 98.39 o 0 10 0 3911.90 4213.47 303.62 o 1 10 0 1836.03 1868.01 173.16 o 2 10 0 922.31 1101.83 79.55 o 3 10 0 42.71 -10.28 26.41 o 4 10 0 792.96 686.42 70.91 o 1 11 0 265.44 394.03 71.08 o 2 11 0 692.32 900.81 136.83 o 3 11 0 497.74 583.40 137.87 o -8 1 1 114.78 116.65 76.39 o -7 1 1 225.27 2114.02 652.69 o -6 1 1 64.10 15.58 25.13 o -5 1 1 2652.01 2654.03 125.85 o -4 1 1 1742.69 1987.43 96.41 o -3 1 1 7831.87 7821.99 293.91 o -2 1 1 12072.81 12089.54 434.63 o -1 1 1 1020.08 1048.15 55.56 o 0 1 1 83.77 99.40 9.54 o 1 1 1 7092.60 7674.14 375.40 o 2 1 1 11143.45 12525.48 369.17 o 3 1 1 3218.63 3294.65 132.88 o 4 1 1 5071.79 5890.70 475.65 o 5 1 1 609.32 694.59 58.16 o 6 1 1 127.14 147.69 43.09 o 7 1 1 125.22 145.87 57.57 o 8 1 1 380.98 336.84 109.04 o -7 2 1 2322.09 4553.89 8349.25 o -6 2 1 783.44 893.62 89.92 o -5 2 1 1963.11 1775.29 76.30 o -4 2 1 2989.71 3149.42 159.36 o -3 2 1 748.93 818.14 56.47 o -2 2 1 4063.14 4267.27 117.10 o -1 2 1 15180.44 15028.59 342.65 o 0 2 1 20079.15 20269.63 509.27 o 1 2 1 22393.97 20788.77 742.09 o 2 2 1 16389.08 17751.88 516.87 o 3 2 1 772.10 860.65 59.61 o 4 2 1 4271.44 4769.06 158.97 o 5 2 1 842.65 884.47 73.34 o 6 2 1 5164.92 6524.45 716.89 o 7 2 1 1559.37 2015.15 435.47 o -7 3 1 241.12 324.27 196.81 o -6 3 1 682.54 935.04 491.77 o -5 3 1 3497.77 3426.91 160.40 o -4 3 1 3587.01 3564.61 140.88 o -3 3 1 29514.38 30375.25 769.99 o -2 3 1 13588.02 13804.84 356.27 o -1 3 1 1776.11 1984.84 52.51 o 0 3 1 155.91 159.77 11.30 o 1 3 1 3985.55 3778.18 106.69 o 2 3 1 38841.00 38995.41 1685.29 o 3 3 1 8222.23 8943.74 272.25 o 4 3 1 3551.71 3928.63 135.08 o 5 3 1 1865.95 2052.17 114.18 o 6 3 1 0.18 -22.31 29.96 o 7 3 1 412.10 517.53 173.32 o -7 4 1 1211.18 4669.71 565.77 o -6 4 1 412.21 549.33 178.06 o -5 4 1 112.36 140.32 39.45 o -4 4 1 525.08 505.14 98.79 o -3 4 1 49.78 26.31 15.21 o -2 4 1 5810.40 5562.79 139.12 o -1 4 1 4108.57 4045.56 93.83 o 0 4 1 733.61 773.71 35.24 o 1 4 1 6907.62 7620.51 182.11 o 2 4 1 2049.64 2079.69 104.69 o 3 4 1 555.62 579.51 48.86 o 4 4 1 342.87 299.30 44.18 o 5 4 1 49.52 24.72 30.81 o 6 4 1 1804.40 2042.81 128.52 o 7 4 1 538.32 1010.44 402.78 o -7 5 1 1.79 -4.29 161.05 o -6 5 1 117.25 117.82 89.84 o -5 5 1 22.02 16.30 37.67 o -4 5 1 1.40 -8.15 18.24 o -3 5 1 210.28 205.00 27.07 o -2 5 1 118.06 158.32 28.28 o -1 5 1 10.80 10.52 7.67 o 0 5 1 97.96 85.89 14.57 o 1 5 1 553.85 508.88 22.15 o 2 5 1 89.57 65.95 18.50 o 3 5 1 157.04 118.99 30.44 o 4 5 1 393.59 414.09 54.88 o 5 5 1 56.61 85.11 39.44 o 6 5 1 56.11 89.71 43.95 o 7 5 1 2.83 -28.19 43.57 o -7 6 1 397.59 693.64 352.11 o -6 6 1 118.40 134.88 91.95 o -5 6 1 693.70 846.04 85.85 o -4 6 1 722.94 653.25 46.55 o -3 6 1 1035.38 1078.85 52.36 o -2 6 1 138.94 96.78 20.32 o -1 6 1 2472.25 2543.57 67.78 o 0 6 1 5156.05 5382.78 126.08 o 1 6 1 493.15 482.82 29.66 o 2 6 1 2608.87 2499.85 140.27 o 3 6 1 124.01 99.46 40.62 o 4 6 1 1073.81 925.37 73.14 o 5 6 1 213.03 208.03 89.31 o 6 6 1 818.20 1066.77 106.20 o -6 7 1 28.12 13.49 42.74 o -5 7 1 2464.91 2329.19 155.92 o -4 7 1 2440.22 2567.49 99.61 o -3 7 1 5509.49 5312.72 194.18 o -2 7 1 5470.96 5153.65 159.98 o -1 7 1 1.24 -9.49 14.97 o 0 7 1 0.42 -2.25 11.04 o 1 7 1 4200.42 4368.86 130.96 o 2 7 1 6613.78 6544.72 464.26 o 3 7 1 2176.59 1980.99 92.16 o 4 7 1 3738.44 3407.92 139.24 o 5 7 1 195.44 252.05 57.02 o 6 7 1 30.16 5.61 45.47 o -6 8 1 597.62 485.89 84.33 o -5 8 1 433.61 319.46 49.82 o -4 8 1 229.72 134.06 30.96 o -3 8 1 385.35 402.82 41.45 o -2 8 1 915.57 853.94 73.69 o -1 8 1 4496.06 4883.42 154.69 o 0 8 1 5091.58 5373.62 147.65 o 1 8 1 1494.98 1625.30 69.52 o 2 8 1 1642.27 1636.94 71.66 o 3 8 1 20.78 1.09 19.46 o 4 8 1 587.47 584.66 59.67 o 5 8 1 503.49 555.16 80.17 o -5 9 1 112.11 59.66 35.44 o -4 9 1 509.23 515.05 55.07 o -3 9 1 2202.75 2119.43 90.31 o -2 9 1 688.73 754.83 80.76 o -1 9 1 22.34 0.85 24.27 o 0 9 1 15.51 -5.41 27.87 o 1 9 1 86.74 52.89 23.86 o 2 9 1 2560.55 2621.45 102.64 o 3 9 1 1469.26 1495.30 73.67 o 4 9 1 105.44 67.52 28.12 o 5 9 1 145.54 112.70 45.49 o -4 10 1 7.53 -29.72 30.93 o -3 10 1 173.46 149.14 34.81 o -2 10 1 640.48 628.22 64.45 o -1 10 1 28.05 40.08 40.69 o 0 10 1 447.91 460.52 71.51 o 1 10 1 742.88 929.01 95.97 o 2 10 1 0.02 -6.29 28.17 o 3 10 1 69.43 27.77 28.81 o 4 10 1 77.11 63.77 34.29 o -3 11 1 262.74 216.81 61.45 o -2 11 1 495.21 713.81 88.41 o -1 11 1 0.55 -43.78 41.48 o 0 11 1 11.24 17.83 44.19 o 1 11 1 699.41 789.34 91.98 o 2 11 1 364.32 265.07 66.54 o -7 0 2 1766.52 1710.68 148.17 o -6 0 2 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5549.20 5519.81 132.66 o 0 2 2 3544.13 3495.79 94.66 o 1 2 2 844.31 815.29 32.08 o 2 2 2 186.13 178.66 23.31 o 3 2 2 349.06 390.68 26.38 o 4 2 2 367.61 369.62 30.70 o 5 2 2 693.94 623.12 75.06 o 6 2 2 183.70 232.02 49.87 o 7 2 2 90.60 147.20 48.21 o -8 3 2 0.29 -11.58 47.23 o -6 3 2 57.86 32.12 30.47 o -5 3 2 159.69 154.28 25.99 o -4 3 2 282.97 298.53 47.96 o -3 3 2 1968.19 1864.96 50.22 o -2 3 2 76.11 67.94 10.90 o -1 3 2 24.11 23.15 7.53 o 0 3 2 662.81 633.70 22.86 o 1 3 2 952.63 951.19 29.82 o 2 3 2 1587.84 1618.11 58.95 o 3 3 2 751.44 705.57 34.44 o 4 3 2 796.98 818.68 58.76 o 5 3 2 4.62 0.94 25.52 o 6 3 2 5.84 -46.90 31.26 o 7 3 2 25.62 -3.70 43.73 o -7 4 2 1099.81 2328.23 5362.14 o -6 4 2 798.41 678.86 110.17 o -5 4 2 2098.12 2038.86 111.88 o -4 4 2 0.70 -5.75 12.25 o -3 4 2 1126.79 1097.86 40.72 o -2 4 2 1575.75 1572.84 50.16 o -1 4 2 20759.18 21127.07 443.28 o 0 4 2 10647.28 12012.02 299.41 o 1 4 2 4782.71 4783.57 119.01 o 2 4 2 2622.29 2603.74 97.18 o 3 4 2 1658.64 1722.92 91.78 o 4 4 2 1592.23 1453.37 101.71 o 5 4 2 2988.12 3075.74 155.02 o 6 4 2 2883.15 3287.73 233.75 o 7 4 2 147.01 124.01 53.21 o -7 5 2 76.10 24.57 56.51 o -6 5 2 294.15 308.35 139.58 o -5 5 2 3491.01 3429.35 139.67 o -4 5 2 3997.32 3794.52 124.29 o -3 5 2 9011.24 8487.75 210.50 o -2 5 2 2637.74 2667.02 82.93 o -1 5 2 406.26 357.73 21.72 o 0 5 2 85.20 55.96 11.31 o 1 5 2 13905.71 14053.97 329.58 o 2 5 2 3740.93 3986.45 186.61 o 3 5 2 5592.48 5614.83 237.58 o 4 5 2 5967.80 5662.75 245.60 o 5 5 2 9.07 -22.04 29.24 o 6 5 2 7.10 -10.52 39.49 o 7 5 2 108.00 101.70 56.29 o -7 6 2 571.45 663.34 366.45 o -6 6 2 1199.20 1296.15 417.28 o -5 6 2 1764.43 1831.99 389.21 o -4 6 2 110.40 96.31 26.79 o -3 6 2 1221.93 1202.37 56.07 o -2 6 2 704.97 652.86 32.89 o -1 6 2 16883.41 17111.59 405.97 o 0 6 2 8783.11 8888.87 216.92 o 1 6 2 646.84 633.79 34.94 o 2 6 2 1125.50 1050.25 74.42 o 3 6 2 157.62 181.77 83.86 o 4 6 2 1984.30 1969.54 151.69 o 5 6 2 2506.30 2704.56 150.01 o 6 6 2 623.46 582.72 81.77 o -6 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47.62 o -4 10 2 6.56 4.75 35.43 o -3 10 2 402.44 312.11 53.41 o -2 10 2 1061.21 1163.60 80.27 o -1 10 2 3239.70 3511.17 151.63 o 0 10 2 2145.64 2595.95 331.21 o 1 10 2 1517.18 1631.03 122.04 o 2 10 2 404.03 342.99 51.96 o 3 10 2 568.89 389.43 62.76 o 4 10 2 481.53 488.29 54.40 o -3 11 2 576.19 578.73 83.36 o -2 11 2 369.63 335.54 93.48 o -1 11 2 99.99 61.28 50.96 o 0 11 2 47.73 59.13 45.12 o 1 11 2 623.36 763.10 143.02 o 2 11 2 543.71 791.20 89.18 o -8 1 3 126.83 70.64 65.05 o -7 1 3 0.26 -20.51 24.97 o -6 1 3 1202.02 1190.61 65.83 o -5 1 3 832.24 796.48 41.43 o -4 1 3 2526.42 2585.40 85.02 o -3 1 3 8454.82 8386.69 227.64 o -2 1 3 1674.57 1709.79 51.00 o -1 1 3 56.16 74.98 12.23 o 0 1 3 3469.96 3479.96 96.11 o 1 1 3 6970.12 7886.76 262.37 o 2 1 3 3659.81 3887.75 125.61 o 3 1 3 6210.71 6499.75 204.33 o 4 1 3 1195.35 1220.44 107.70 o 5 1 3 33.79 -0.62 16.91 o 6 1 3 11.71 -16.14 30.68 o 7 1 3 467.28 624.93 84.45 o -8 2 3 1071.35 906.09 107.66 o -7 2 3 970.70 1061.24 162.87 o -6 2 3 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