#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221022.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_2221022_Fobs loop_ _publ_author_name 'Wang, Yuerong' 'Zhang, Rufen' 'Li, Yongxin' _publ_section_title ; catena-Poly[[dimethyltin(IV)]-\m-cis-cyclohexane-1,2-dicarboxylato] ; _journal_coeditor_code BX2192 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m262 _journal_volume 65 _journal_year 2009 _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 99.041 _cell_angle_gamma 90.000 _cell_length_a 10.0880 _cell_length_b 10.4296 _cell_length_c 11.5924 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file bx2192Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060408d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.50 _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 3158.48 3409.46 55.42 o 2 0 0 39066.62 37811.42 1794.72 o 3 0 0 14998.51 14808.61 541.03 o 4 0 0 6451.94 6714.48 114.57 o 5 0 0 2835.16 2810.87 63.85 o 6 0 0 19006.97 18563.63 289.12 o 7 0 0 1335.72 1212.92 44.83 o 8 0 0 3430.11 3501.43 89.00 o 9 0 0 3155.49 3159.55 87.34 o 10 0 0 207.03 257.49 56.14 o 11 0 0 375.99 403.19 34.13 o 1 1 0 23111.07 22260.76 263.35 o 2 1 0 17111.83 16588.45 166.66 o 3 1 0 0.66 17.65 12.27 o 4 1 0 7159.10 7052.09 84.66 o 5 1 0 7690.76 7689.94 94.80 o 6 1 0 290.36 252.76 13.53 o 7 1 0 7970.34 7925.18 105.28 o 8 1 0 2349.12 2421.22 50.00 o 9 1 0 273.30 254.25 17.44 o 10 1 0 1743.83 1790.83 47.34 o 11 1 0 485.19 472.24 25.60 o 0 2 0 151.03 159.12 9.62 o 1 2 0 3112.08 3033.70 56.01 o 2 2 0 974.15 965.50 15.12 o 3 2 0 4.36 1.63 3.54 o 4 2 0 4.77 -2.84 3.81 o 5 2 0 1165.33 1026.66 24.72 o 6 2 0 1665.79 1574.09 34.30 o 7 2 0 41.44 49.31 17.18 o 8 2 0 1091.97 1072.01 31.86 o 9 2 0 323.60 327.60 19.38 o 10 2 0 0.93 -16.51 13.37 o 11 2 0 117.33 181.92 23.42 o 1 3 0 1010.60 1046.95 30.94 o 2 3 0 750.07 766.49 16.15 o 3 3 0 637.89 625.21 13.80 o 4 3 0 1217.87 1320.40 26.87 o 5 3 0 302.76 324.62 12.15 o 6 3 0 40.83 69.64 10.82 o 7 3 0 269.20 267.39 13.30 o 8 3 0 467.13 463.43 18.50 o 9 3 0 175.89 246.06 22.05 o 10 3 0 291.11 283.24 17.33 o 11 3 0 2.19 -1.17 14.56 o 0 4 0 5982.25 5754.08 140.11 o 1 4 0 2035.63 1853.34 43.49 o 2 4 0 5594.47 5907.48 71.14 o 3 4 0 9061.11 9512.46 152.81 o 4 4 0 985.41 887.87 22.07 o 5 4 0 2972.72 3073.69 56.48 o 6 4 0 4023.96 4174.96 65.41 o 7 4 0 292.53 264.44 15.66 o 8 4 0 1423.27 1388.73 32.74 o 9 4 0 1695.13 1663.87 52.56 o 10 4 0 2.61 4.83 13.98 o 11 4 0 515.68 542.48 27.92 o 1 5 0 13888.91 13839.17 253.34 o 2 5 0 15673.50 16058.51 286.21 o 3 5 0 362.58 373.09 13.75 o 4 5 0 10339.96 10692.57 255.32 o 5 5 0 5716.20 5514.81 116.62 o 6 5 0 99.08 86.47 17.66 o 7 5 0 4992.24 5069.06 79.50 o 8 5 0 2146.08 2088.44 57.41 o 9 5 0 296.34 304.68 23.63 o 10 5 0 1597.80 1665.21 56.66 o 0 6 0 10477.69 10817.35 253.84 o 1 6 0 3769.00 3744.97 79.95 o 2 6 0 3718.52 3786.38 63.61 o 3 6 0 16762.66 16982.79 233.25 o 4 6 0 278.77 256.61 13.22 o 5 6 0 3392.51 3471.98 57.62 o 6 6 0 2271.94 2369.67 57.37 o 7 6 0 350.81 356.81 22.81 o 8 6 0 466.68 525.18 29.26 o 9 6 0 1552.76 1621.03 54.17 o 10 6 0 95.87 129.12 28.72 o 1 7 0 1036.82 882.63 35.86 o 2 7 0 992.05 928.43 27.83 o 3 7 0 0.48 -0.88 8.58 o 4 7 0 2169.51 2138.40 95.72 o 5 7 0 904.63 921.47 33.71 o 6 7 0 454.22 468.67 25.77 o 7 7 0 217.76 281.68 40.26 o 8 7 0 398.44 431.67 27.56 o 9 7 0 56.25 156.52 28.90 o 0 8 0 299.81 319.68 33.08 o 1 8 0 69.78 96.69 16.36 o 2 8 0 48.01 35.51 25.05 o 3 8 0 271.74 275.25 22.70 o 4 8 0 5.73 16.54 24.22 o 5 8 0 63.34 120.08 27.48 o 6 8 0 1.34 3.33 18.31 o 7 8 0 4.98 -4.85 19.55 o 8 8 0 12.86 12.73 24.20 o 9 8 0 43.09 56.40 23.13 o 1 9 0 1950.19 1879.17 62.45 o 2 9 0 1193.35 1131.65 47.46 o 3 9 0 7.86 30.20 18.33 o 4 9 0 1046.42 1074.02 48.11 o 5 9 0 1191.95 1110.58 51.00 o 6 9 0 62.93 93.00 29.59 o 7 9 0 734.93 721.80 44.40 o 8 9 0 672.58 654.41 44.32 o 0 10 0 4131.13 4069.62 146.29 o 1 10 0 861.02 783.83 41.39 o 2 10 0 1080.54 1033.09 48.35 o 3 10 0 2970.90 2781.69 84.09 o 4 10 0 498.08 394.51 31.46 o 5 10 0 889.77 911.74 48.53 o 6 10 0 1549.68 1507.77 65.24 o 7 10 0 140.86 175.11 78.43 o 1 11 0 1692.61 1697.69 65.71 o 2 11 0 1185.88 1086.11 52.28 o 3 11 0 5.68 7.79 20.34 o 4 11 0 1208.22 1133.46 55.21 o 5 11 0 660.12 602.22 41.75 o 0 12 0 386.85 346.54 44.88 o 1 12 0 115.15 204.38 39.29 o 2 12 0 255.15 358.40 48.77 o 3 12 0 439.64 366.60 33.83 o -11 1 1 62.50 58.20 19.82 o -10 1 1 316.31 306.47 20.20 o -9 1 1 769.15 773.41 28.65 o -8 1 1 1.52 -8.99 9.45 o -7 1 1 2333.69 2373.17 46.62 o -6 1 1 3534.88 3503.80 56.04 o -5 1 1 257.66 262.26 12.18 o -4 1 1 5462.30 5694.66 76.19 o -3 1 1 5894.14 6174.47 62.22 o -2 1 1 177.67 161.76 5.45 o -1 1 1 995.38 1014.40 14.61 o 0 1 1 19982.23 19746.54 634.42 o 1 1 1 6530.97 6849.56 64.14 o 2 1 1 35931.70 33701.79 266.42 o 3 1 1 4083.26 3947.24 42.89 o 4 1 1 70.71 92.05 5.59 o 5 1 1 2325.84 2163.42 30.19 o 6 1 1 1782.77 1593.59 34.27 o 7 1 1 2.71 3.84 9.87 o 8 1 1 1465.53 1485.16 37.86 o 9 1 1 199.75 280.81 36.78 o 10 1 1 67.68 80.65 20.08 o 11 1 1 301.34 331.52 32.44 o -11 2 1 641.48 617.42 29.26 o -10 2 1 780.29 770.23 30.65 o -9 2 1 6.33 1.23 11.94 o -8 2 1 3538.77 3379.49 61.52 o -7 2 1 3456.85 3247.74 56.92 o -6 2 1 1022.77 1057.22 27.37 o -5 2 1 11876.97 11685.72 134.27 o -4 2 1 3755.85 3731.44 52.12 o -3 2 1 3726.46 3802.95 44.97 o -2 2 1 13012.10 12549.65 136.71 o -1 2 1 7937.80 8121.99 98.11 o 0 2 1 11695.73 11762.69 280.00 o 1 2 1 26331.77 25854.87 226.73 o 2 2 1 184.67 182.20 6.08 o 3 2 1 7603.08 7761.93 68.51 o 4 2 1 11012.00 11173.57 96.84 o 5 2 1 1033.39 1058.54 18.07 o 6 2 1 3373.74 3426.13 47.99 o 7 2 1 4559.87 4518.38 70.88 o 8 2 1 152.79 238.75 27.18 o 9 2 1 1076.62 1082.80 29.79 o 10 2 1 1723.28 1831.68 41.98 o 11 2 1 39.13 53.25 26.45 o -11 3 1 296.37 349.78 49.62 o -10 3 1 787.40 805.13 27.70 o -9 3 1 2061.70 2087.31 43.13 o -8 3 1 480.44 467.96 18.66 o -7 3 1 2228.21 2187.16 39.30 o -6 3 1 6485.49 6538.58 77.17 o -5 3 1 900.37 891.58 20.37 o -4 3 1 8155.56 8180.68 118.22 o -3 3 1 8836.84 9088.44 115.21 o -2 3 1 0.42 0.03 3.49 o -1 3 1 4078.29 4026.27 100.47 o 0 3 1 4302.91 4283.03 73.82 o 1 3 1 444.59 451.67 10.22 o 2 3 1 8432.96 8383.56 82.20 o 3 3 1 18228.25 18228.98 167.12 o 4 3 1 1500.12 1479.59 24.63 o 5 3 1 8037.52 8212.67 78.00 o 6 3 1 3438.44 3350.08 47.94 o 7 3 1 309.25 285.02 13.63 o 8 3 1 3557.66 3606.50 56.35 o 9 3 1 1238.57 1244.15 32.53 o 10 3 1 431.89 436.79 20.94 o 11 3 1 1058.78 1124.51 56.80 o -11 4 1 371.37 397.24 24.62 o -10 4 1 463.82 481.02 28.71 o -9 4 1 182.92 296.07 28.10 o -8 4 1 1127.06 1141.91 29.47 o -7 4 1 916.73 919.90 24.44 o -6 4 1 153.49 200.21 16.87 o -5 4 1 6459.98 6502.80 92.49 o -4 4 1 3757.38 3963.09 103.61 o -3 4 1 1272.17 1113.31 22.59 o -2 4 1 10706.20 10789.12 184.62 o -1 4 1 1407.84 1389.22 29.79 o 0 4 1 504.97 493.60 18.10 o 1 4 1 6014.16 5851.22 61.95 o 2 4 1 4038.45 4251.35 49.12 o 3 4 1 2310.21 2161.87 31.44 o 4 4 1 5474.10 5471.55 63.21 o 5 4 1 116.32 150.98 15.53 o 6 4 1 273.05 317.53 34.13 o 7 4 1 963.65 944.25 29.10 o 8 4 1 234.12 241.33 37.10 o 9 4 1 646.04 682.59 28.25 o 10 4 1 309.63 332.50 21.94 o 11 4 1 7.03 13.12 37.32 o -10 5 1 46.83 62.41 24.69 o -9 5 1 71.83 194.74 29.73 o -8 5 1 418.73 429.32 26.17 o -7 5 1 0.52 3.60 12.34 o -6 5 1 0.31 1.41 8.56 o -5 5 1 103.11 135.73 17.38 o -4 5 1 296.09 261.93 12.48 o -3 5 1 1062.68 1011.85 25.17 o -2 5 1 74.81 103.67 12.50 o -1 5 1 140.05 136.43 10.38 o 0 5 1 0.91 7.28 7.32 o 1 5 1 236.50 291.24 11.87 o 2 5 1 775.61 846.10 24.22 o 3 5 1 1191.67 1244.74 23.76 o 4 5 1 25.67 25.74 8.14 o 5 5 1 772.81 742.98 19.81 o 6 5 1 124.82 130.71 16.86 o 7 5 1 0.14 9.30 11.18 o 8 5 1 7.04 -4.88 12.32 o 9 5 1 16.14 10.39 18.04 o 10 5 1 1.48 4.67 16.55 o -10 6 1 46.86 98.49 26.65 o -9 6 1 127.27 173.16 47.08 o -8 6 1 178.34 263.19 27.27 o -7 6 1 1071.91 1128.24 40.41 o -6 6 1 29.73 45.84 15.71 o -5 6 1 3760.09 3738.65 188.54 o -4 6 1 61.38 106.63 22.25 o -3 6 1 334.08 317.36 14.67 o -2 6 1 2266.19 2269.17 46.15 o -1 6 1 2396.41 2370.05 59.58 o 0 6 1 290.22 269.32 15.08 o 1 6 1 2973.03 2964.39 47.11 o 2 6 1 1161.99 1132.88 26.44 o 3 6 1 52.65 76.85 10.91 o 4 6 1 1665.73 1616.84 30.41 o 5 6 1 11.74 19.22 9.76 o 6 6 1 205.50 223.70 19.99 o 7 6 1 165.80 249.44 29.16 o 8 6 1 229.79 305.69 34.15 o 9 6 1 73.75 102.50 25.72 o 10 6 1 107.50 123.42 28.32 o -9 7 1 1351.29 1397.57 52.04 o -8 7 1 8.18 9.03 17.45 o -7 7 1 1604.16 1565.83 60.80 o -6 7 1 1737.55 1778.90 62.60 o -5 7 1 33.66 48.39 19.49 o -4 7 1 1475.33 1393.04 50.07 o -3 7 1 3515.46 3437.54 84.05 o -2 7 1 141.87 196.31 26.72 o -1 7 1 6204.51 6111.98 119.77 o 0 7 1 5244.66 5159.37 105.83 o 1 7 1 2.01 0.42 8.47 o 2 7 1 3328.34 3417.95 63.16 o 3 7 1 4053.60 4163.93 73.48 o 4 7 1 12.68 21.60 10.23 o 5 7 1 5762.09 5888.41 102.12 o 6 7 1 954.15 898.26 35.07 o 7 7 1 504.69 516.99 28.08 o 8 7 1 913.50 949.17 39.97 o 9 7 1 308.64 302.39 25.19 o -9 8 1 1.77 -29.17 19.45 o -8 8 1 1268.73 1295.74 64.04 o -7 8 1 1174.56 1165.08 82.89 o -6 8 1 196.34 273.33 40.69 o -5 8 1 2536.59 2560.75 77.55 o -4 8 1 1594.33 1480.57 54.58 o -3 8 1 2170.36 2162.92 66.09 o -2 8 1 5156.99 5059.97 112.69 o -1 8 1 497.42 484.12 28.57 o 0 8 1 2216.70 2098.68 62.21 o 1 8 1 4792.87 4673.60 81.29 o 2 8 1 688.31 676.73 26.23 o 3 8 1 2447.48 2412.06 69.85 o 4 8 1 3630.38 3682.34 92.89 o 5 8 1 98.10 116.76 27.90 o 6 8 1 2061.11 2148.24 58.28 o 7 8 1 1670.85 1656.30 52.95 o 8 8 1 41.98 33.47 19.85 o -8 9 1 154.37 234.53 42.46 o -7 9 1 559.06 569.77 40.06 o -6 9 1 1289.05 1251.86 56.88 o -5 9 1 0.03 -14.41 14.30 o -4 9 1 1388.21 1314.99 54.10 o -3 9 1 875.17 854.33 41.94 o -2 9 1 2.74 2.42 15.34 o -1 9 1 1723.25 1687.06 66.97 o 0 9 1 2538.34 2522.25 73.40 o 1 9 1 45.62 73.19 22.85 o 2 9 1 1317.93 1300.55 51.39 o 3 9 1 689.34 611.82 35.33 o 4 9 1 6.19 0.51 16.05 o 5 9 1 1190.33 1253.87 54.45 o 6 9 1 997.40 944.31 65.23 o 7 9 1 200.45 390.85 50.26 o -7 10 1 92.47 148.70 37.05 o -6 10 1 10.77 3.89 22.04 o -5 10 1 86.63 132.03 46.51 o -4 10 1 0.18 2.73 33.68 o -3 10 1 28.84 26.81 20.03 o -2 10 1 355.46 370.35 29.41 o -1 10 1 280.44 264.17 25.15 o 0 10 1 71.27 108.73 27.46 o 1 10 1 211.62 205.10 22.55 o 2 10 1 7.70 37.61 41.90 o 3 10 1 16.91 51.59 36.84 o 4 10 1 50.33 82.11 26.41 o 5 10 1 15.49 2.36 24.27 o 6 10 1 57.35 70.04 27.14 o -5 11 1 43.62 58.28 29.73 o -4 11 1 505.15 454.93 35.24 o -3 11 1 348.73 345.48 30.73 o -2 11 1 142.85 170.02 34.65 o -1 11 1 34.55 49.19 24.09 o 0 11 1 44.61 66.10 24.48 o 1 11 1 68.02 122.66 30.80 o 2 11 1 285.98 284.73 27.76 o 3 11 1 327.52 307.93 29.39 o 4 11 1 0.59 -9.44 19.10 o 5 11 1 106.52 111.44 33.93 o -3 12 1 125.60 152.13 36.16 o -2 12 1 1156.60 1111.28 56.16 o -1 12 1 94.37 96.34 29.83 o 0 12 1 146.88 205.21 39.27 o 1 12 1 803.12 780.52 46.56 o 2 12 1 214.65 324.11 46.86 o -12 0 2 441.31 456.69 48.35 o -11 0 2 502.40 440.02 41.50 o -10 0 2 3020.72 2951.66 88.72 o -9 0 2 753.65 746.26 40.05 o -8 0 2 1098.84 1158.16 47.27 o -7 0 2 10866.08 10685.36 188.23 o -6 0 2 1164.51 996.29 37.33 o -5 0 2 9759.61 9871.40 125.01 o -4 0 2 13682.16 13482.51 160.34 o -3 0 2 176.12 168.99 7.26 o -2 0 2 9635.66 9896.13 210.97 o -1 0 2 54988.77 47522.53 984.43 o 0 0 2 361.24 333.61 9.11 o 1 0 2 8520.24 8628.72 186.16 o 2 0 2 4859.05 4625.31 102.04 o 3 0 2 1.63 -1.58 5.86 o 4 0 2 8531.22 8009.17 132.73 o 5 0 2 9609.69 9163.76 154.64 o 6 0 2 0.74 0.80 19.63 o 7 0 2 6178.20 6182.74 124.44 o 8 0 2 2280.56 2243.45 94.44 o 9 0 2 47.40 68.17 25.30 o 10 0 2 1439.46 1554.81 90.97 o 11 0 2 507.64 509.06 55.23 o -11 1 2 635.12 644.25 29.87 o -10 1 2 54.20 68.12 19.24 o -9 1 2 1166.32 1192.85 36.03 o -8 1 2 2384.95 2238.31 48.03 o -7 1 2 10.66 -5.98 9.03 o -6 1 2 6098.78 5959.64 81.88 o -5 1 2 2486.06 2148.81 30.59 o -4 1 2 1464.30 1588.75 23.48 o -3 1 2 11411.50 11101.18 104.28 o -2 1 2 13972.52 13776.66 159.21 o -1 1 2 1109.30 1126.30 16.57 o 0 1 2 20021.68 20153.73 193.12 o 1 1 2 8722.49 8867.53 82.71 o 2 1 2 3131.92 3215.28 40.16 o 3 1 2 13207.51 13183.88 164.00 o 4 1 2 2423.19 2353.07 31.55 o 5 1 2 2474.68 2492.53 34.59 o 6 1 2 8390.93 8519.53 90.86 o 7 1 2 1142.73 1097.47 30.15 o 8 1 2 1101.22 1034.36 31.29 o 9 1 2 1459.12 1460.71 40.09 o 10 1 2 107.35 144.72 32.39 o 11 1 2 217.20 311.39 45.38 o -11 2 2 13.72 15.71 18.77 o -10 2 2 103.02 157.15 23.42 o -9 2 2 503.34 483.92 23.25 o -8 2 2 81.35 82.41 16.29 o -7 2 2 652.49 547.04 21.13 o -6 2 2 18.84 8.38 8.31 o -5 2 2 486.39 455.33 12.99 o -4 2 2 231.60 212.95 8.26 o -3 2 2 1967.13 2046.13 26.47 o -2 2 2 6061.44 6147.11 66.77 o -1 2 2 14099.62 14313.76 165.31 o 0 2 2 24.71 28.30 4.07 o 1 2 2 8550.18 8744.13 82.56 o 2 2 2 1241.06 1395.14 20.10 o 3 2 2 21.40 26.54 5.34 o 4 2 2 88.50 91.06 9.50 o 5 2 2 4485.13 4786.70 50.42 o 6 2 2 2.07 4.35 6.77 o 7 2 2 738.68 762.95 21.39 o 8 2 2 323.99 336.37 15.79 o 9 2 2 42.60 53.86 14.36 o 10 2 2 28.12 33.67 23.99 o 11 2 2 192.79 259.85 59.30 o -11 3 2 23.07 51.65 29.59 o -10 3 2 9.02 3.61 13.51 o -9 3 2 23.98 11.70 10.88 o -8 3 2 11.13 32.28 15.69 o -7 3 2 9.25 12.64 8.71 o -6 3 2 861.38 741.18 20.16 o -5 3 2 116.86 66.23 8.51 o -4 3 2 67.56 133.08 12.26 o -3 3 2 130.88 112.34 6.17 o -2 3 2 60.53 51.97 8.53 o -1 3 2 1430.18 1514.00 28.62 o 0 3 2 1060.74 1127.12 18.79 o 1 3 2 1327.12 1444.35 21.05 o 2 3 2 2264.73 2322.37 30.43 o 3 3 2 3328.59 3509.03 42.59 o 4 3 2 68.07 115.80 11.38 o 5 3 2 18.61 44.21 15.04 o 6 3 2 185.01 171.51 11.67 o 7 3 2 739.33 652.02 20.17 o 8 3 2 548.36 530.97 19.70 o 9 3 2 336.14 289.80 16.13 o 10 3 2 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