#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226322.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_2226322_Fobs loop_ _publ_author_name 'Rayner, Matthew Kyle' 'Billing, David Gordon' _publ_section_title ; Poly[1,4-bis(ammoniomethyl)cyclohexane [di-\m-bromido-dibromidoplumbate(II)]] ; _journal_coeditor_code WM2338 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m658 _journal_volume 66 _journal_year 2010 _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 95.693 _cell_angle_gamma 90.000 _cell_length_a 12.1042 _cell_length_b 8.1955 _cell_length_c 8.2160 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file wm2338Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7Ad122_A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.18 _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 52071.22 40230.91 2475.91 o 2 0 0 18283.84 18722.13 1065.65 o 3 0 0 55413.71 55010.99 2045.52 o 4 0 0 131898.73 117245.15 5045.63 o 5 0 0 66869.38 66649.03 2602.08 o 6 0 0 7735.28 7638.98 228.29 o 7 0 0 32485.44 32764.39 1098.51 o 8 0 0 53280.77 53745.24 2019.19 o 9 0 0 25448.63 26348.76 601.94 o 10 0 0 4458.85 4581.49 101.06 o 11 0 0 15254.59 15286.63 487.06 o 12 0 0 18504.70 20107.73 1169.94 o 13 0 0 8366.93 9663.93 234.83 o 14 0 0 2074.92 2317.74 173.04 o 15 0 0 4110.73 4476.76 269.98 o 1 1 0 817.49 875.30 11.98 o 2 1 0 180.03 218.66 14.74 o 3 1 0 854.01 947.26 23.86 o 4 1 0 50.60 65.78 10.86 o 5 1 0 61.88 63.44 14.23 o 6 1 0 124.03 90.68 20.57 o 7 1 0 145.90 122.10 21.21 o 8 1 0 71.65 102.73 26.16 o 9 1 0 76.01 34.37 25.95 o 10 1 0 4.67 18.20 29.83 o 11 1 0 21.38 6.79 28.95 o 12 1 0 16.74 45.02 35.81 o 13 1 0 26.66 14.70 41.00 o 14 1 0 2.46 -20.53 53.73 o 15 1 0 41.50 19.61 58.71 o 0 2 0 53456.02 51100.16 1650.22 o 1 2 0 1492.01 1555.92 37.94 o 2 2 0 4564.16 5088.10 48.22 o 3 2 0 2304.00 2319.75 47.33 o 4 2 0 22701.19 23590.62 509.68 o 5 2 0 4534.30 4826.76 71.97 o 6 2 0 1464.18 1537.39 50.52 o 7 2 0 1456.79 1388.13 53.43 o 8 2 0 12691.01 12046.28 310.81 o 9 2 0 2063.12 1905.49 71.14 o 10 2 0 300.09 297.47 41.90 o 11 2 0 1485.13 1045.34 218.27 o 12 2 0 4300.37 4543.99 127.54 o 13 2 0 1262.08 1335.31 84.69 o 14 2 0 28.54 -23.39 57.27 o 15 2 0 568.26 576.86 82.81 o 1 3 0 4427.99 4655.72 77.66 o 2 3 0 58.86 126.73 20.41 o 3 3 0 2110.68 2072.07 36.33 o 4 3 0 279.59 308.41 16.07 o 5 3 0 1727.96 1774.19 41.62 o 6 3 0 214.24 245.55 22.17 o 7 3 0 667.29 689.38 38.88 o 8 3 0 131.75 101.63 29.51 o 9 3 0 849.92 798.85 48.45 o 10 3 0 9.87 59.00 40.61 o 11 3 0 184.46 128.43 48.62 o 12 3 0 2.14 -34.76 50.02 o 13 3 0 233.32 217.45 59.88 o 14 3 0 13.48 -5.67 59.89 o 15 3 0 209.44 283.50 80.78 o 0 4 0 33825.02 34420.62 750.73 o 1 4 0 15525.06 14789.24 1047.34 o 2 4 0 2529.54 2483.24 46.98 o 3 4 0 15086.87 15249.69 339.71 o 4 4 0 26372.85 25925.37 626.70 o 5 4 0 10631.06 10483.12 256.63 o 6 4 0 2354.73 2475.30 56.53 o 7 4 0 6421.01 6684.40 114.42 o 8 4 0 19256.24 19732.07 492.00 o 9 4 0 4978.03 4800.59 113.83 o 10 4 0 1194.96 1179.64 71.98 o 11 4 0 3474.13 3367.10 110.10 o 12 4 0 6651.07 6410.79 300.39 o 13 4 0 3336.21 3443.05 143.22 o 14 4 0 408.41 346.29 74.57 o 1 5 0 4475.98 3772.62 468.04 o 2 5 0 30.75 24.31 19.42 o 3 5 0 2353.25 2413.58 56.01 o 4 5 0 416.71 454.54 31.56 o 5 5 0 2556.40 2590.50 63.06 o 6 5 0 0.21 20.28 21.38 o 7 5 0 1801.80 1787.28 76.39 o 8 5 0 195.77 210.70 38.54 o 9 5 0 835.33 897.19 63.64 o 10 5 0 0.68 -6.23 42.09 o 11 5 0 1054.89 998.29 72.93 o 12 5 0 24.04 63.75 61.86 o 13 5 0 150.96 132.01 70.73 o 14 5 0 8.05 -37.30 68.10 o 0 6 0 26198.58 25191.54 457.16 o 1 6 0 19331.19 16946.16 1271.15 o 2 6 0 12650.35 12277.26 236.86 o 3 6 0 20372.71 20223.07 442.65 o 4 6 0 20580.30 20055.57 296.67 o 5 6 0 14798.00 14374.60 372.29 o 6 6 0 8379.82 7890.17 201.35 o 7 6 0 10324.33 10202.69 206.28 o 8 6 0 16138.63 16297.01 199.81 o 9 6 0 7227.13 7326.29 129.15 o 10 6 0 4234.11 4238.48 139.09 o 11 6 0 4605.57 4771.69 155.56 o 12 6 0 6375.00 6397.78 193.79 o 13 6 0 4214.44 4397.73 166.62 o 1 7 0 2762.70 2719.80 175.48 o 2 7 0 20.67 -2.00 28.94 o 3 7 0 1621.51 1629.03 62.00 o 4 7 0 54.49 46.27 30.05 o 5 7 0 2089.14 2015.90 70.76 o 6 7 0 4.34 -23.01 35.84 o 7 7 0 1534.86 1504.66 78.13 o 8 7 0 11.88 13.99 41.64 o 9 7 0 1062.92 1213.38 67.81 o 10 7 0 21.20 10.98 46.53 o 11 7 0 841.57 866.72 89.91 o 12 7 0 7.21 -46.74 62.58 o 0 8 0 567.42 457.58 68.27 o 1 8 0 420.55 376.03 50.23 o 2 8 0 661.92 625.52 53.40 o 3 8 0 748.88 758.80 57.19 o 4 8 0 328.65 318.69 49.33 o 5 8 0 670.59 661.54 71.01 o 6 8 0 378.68 359.08 73.47 o 7 8 0 400.37 433.75 68.15 o 8 8 0 685.14 710.57 77.03 o 9 8 0 464.62 479.39 76.02 o 10 8 0 324.26 330.16 65.31 o 1 9 0 1121.42 1105.62 73.35 o 2 9 0 1.19 -30.58 40.20 o 3 9 0 1128.81 1005.72 70.23 o 4 9 0 17.00 14.77 48.89 o 5 9 0 733.34 795.14 81.88 o 6 9 0 19.92 4.25 55.09 o 7 9 0 1125.18 1212.93 94.94 o 8 9 0 0.34 -20.58 55.31 o 0 10 0 4969.27 5131.44 195.97 o 1 10 0 6432.32 6289.85 153.86 o 2 10 0 8161.46 8279.22 234.00 o 3 10 0 6091.08 5941.15 226.78 o 4 10 0 3799.76 3783.47 149.65 o 5 10 0 5768.86 5689.30 220.09 o 6 10 0 6037.32 6117.61 363.69 o -15 1 1 1051.14 999.21 117.79 o -14 1 1 201.82 246.63 53.73 o -13 1 1 4251.78 4380.10 132.01 o -12 1 1 11320.03 11669.98 260.79 o -11 1 1 1509.45 1588.81 58.77 o -10 1 1 390.27 397.86 33.27 o -9 1 1 8348.42 8425.34 227.39 o -8 1 1 25823.20 22527.09 1890.12 o -7 1 1 5114.30 5137.18 153.49 o -6 1 1 1006.29 1075.81 49.64 o -5 1 1 9077.23 9008.15 148.49 o -4 1 1 52343.38 50457.55 2179.84 o -3 1 1 14341.58 14930.14 131.50 o -2 1 1 383.49 365.84 25.75 o -1 1 1 26570.74 26930.34 472.51 o 0 1 1 26686.42 27166.09 513.87 o 1 1 1 28945.88 24227.65 2514.75 o 2 1 1 1123.68 1074.58 23.56 o 3 1 1 16641.79 15827.13 544.42 o 4 1 1 38031.38 35885.84 680.55 o 5 1 1 7807.36 7576.29 247.59 o 6 1 1 619.27 561.64 77.46 o 7 1 1 9855.63 9217.63 365.44 o 8 1 1 20583.58 18574.61 542.83 o 9 1 1 5028.01 4786.90 147.13 o 10 1 1 215.24 172.73 41.03 o 11 1 1 2915.38 3041.99 88.49 o 12 1 1 11065.54 11642.94 372.47 o 13 1 1 2283.53 2580.46 158.89 o 14 1 1 86.02 94.92 59.96 o 15 1 1 1196.15 1423.35 106.42 o -15 2 1 688.96 658.64 85.59 o -14 2 1 214.12 227.76 56.19 o -13 2 1 56.52 45.10 42.18 o -12 2 1 877.94 706.77 146.29 o -11 2 1 2931.33 2930.64 101.33 o -10 2 1 961.29 870.73 49.57 o -9 2 1 23.08 29.80 23.72 o -8 2 1 2463.96 2430.81 61.65 o -7 2 1 6586.97 6758.36 98.61 o -6 2 1 4936.63 5057.19 85.31 o -5 2 1 6.37 27.14 9.53 o -4 2 1 3298.42 3539.33 83.87 o -3 2 1 15603.19 15903.42 235.34 o -2 2 1 5580.99 5736.96 91.11 o -1 2 1 2763.67 2798.68 41.33 o 0 2 1 1981.60 2152.04 41.49 o 1 2 1 16799.98 17575.76 179.63 o 2 2 1 2631.52 2675.66 96.97 o 3 2 1 2111.29 2214.13 40.81 o 4 2 1 4750.96 4781.99 105.24 o 5 2 1 7374.08 7389.21 213.80 o 6 2 1 1572.55 1598.36 58.79 o 7 2 1 87.16 84.06 32.04 o 8 2 1 3602.72 3462.59 101.19 o 9 2 1 2600.08 2393.31 121.44 o 10 2 1 959.93 764.52 106.25 o 11 2 1 5.56 -28.64 35.62 o 12 2 1 927.83 1037.57 72.23 o 13 2 1 1221.21 1323.31 104.08 o 14 2 1 173.84 188.61 68.06 o 15 2 1 11.98 55.38 64.00 o -15 3 1 1687.43 1765.67 123.87 o -14 3 1 997.91 1111.72 74.29 o -13 3 1 5094.48 4979.95 129.52 o -12 3 1 11126.46 10576.64 393.06 o -11 3 1 4474.04 4242.68 152.34 o -10 3 1 1954.86 1884.88 87.19 o -9 3 1 13632.57 13507.26 302.57 o -8 3 1 23131.10 22783.91 328.04 o -7 3 1 11574.90 11309.97 440.50 o -6 3 1 4822.00 4872.23 62.52 o -5 3 1 20453.41 20227.27 164.09 o -4 3 1 54369.97 52591.05 1005.67 o -3 3 1 15808.92 16001.59 296.44 o -2 3 1 8213.53 8601.86 135.26 o -1 3 1 30408.36 29907.91 822.44 o 0 3 1 57020.68 53829.46 2121.41 o 1 3 1 25912.34 25556.56 594.92 o 2 3 1 6496.73 4294.39 1071.17 o 3 3 1 24930.34 25142.96 239.25 o 4 3 1 46175.70 45100.05 741.84 o 5 3 1 17804.45 17664.73 385.91 o 6 3 1 3297.79 3232.58 79.59 o 7 3 1 15646.27 15437.52 218.53 o 8 3 1 21363.37 20977.31 449.39 o 9 3 1 10273.11 9902.49 217.05 o 10 3 1 1884.38 1639.74 79.80 o 11 3 1 4975.42 4624.30 295.28 o 12 3 1 11548.36 11350.34 463.45 o 13 3 1 3286.56 3242.05 176.50 o 14 3 1 963.92 1157.71 103.76 o 15 3 1 1791.66 1827.15 127.63 o -14 4 1 546.60 494.78 66.79 o -13 4 1 2878.75 2699.81 166.56 o -12 4 1 474.56 444.88 62.52 o -11 4 1 9.06 -18.74 44.76 o -10 4 1 1913.41 1767.76 83.05 o -9 4 1 8601.74 8564.42 198.33 o -8 4 1 2167.65 2109.22 71.21 o -7 4 1 19.40 11.41 18.44 o -6 4 1 4088.41 4167.03 77.82 o -5 4 1 16443.95 16165.75 278.17 o -4 4 1 7252.67 7440.67 127.48 o -3 4 1 4.57 18.00 14.77 o -2 4 1 7935.23 7845.82 185.48 o -1 4 1 19303.83 19118.98 426.18 o 0 4 1 8535.20 8698.42 168.94 o 1 4 1 642.58 683.56 32.92 o 2 4 1 7351.67 5366.08 1134.17 o 3 4 1 18099.34 18035.21 315.58 o 4 4 1 3668.08 3613.46 63.49 o 5 4 1 450.71 458.54 28.04 o 6 4 1 5374.66 5606.90 116.98 o 7 4 1 11496.01 11480.30 229.53 o 8 4 1 1195.74 1226.39 61.06 o 9 4 1 180.59 203.29 41.41 o 10 4 1 2003.24 1983.73 104.25 o 11 4 1 5226.00 4983.14 181.41 o 12 4 1 598.09 574.64 78.65 o 13 4 1 0.92 -20.59 57.11 o 14 4 1 762.51 823.76 88.57 o -14 5 1 400.93 453.52 74.32 o -13 5 1 1422.49 1405.98 91.87 o -12 5 1 3461.98 3439.65 118.94 o -11 5 1 1547.57 1545.60 86.68 o -10 5 1 457.08 445.04 55.95 o -9 5 1 4542.54 4504.45 102.78 o -8 5 1 5220.84 5120.80 114.84 o -7 5 1 3111.11 3069.35 90.12 o -6 5 1 900.84 891.86 44.87 o -5 5 1 6076.23 5611.58 111.19 o -4 5 1 13830.28 13321.49 294.01 o -3 5 1 2628.54 2589.01 62.93 o -2 5 1 1228.75 1283.88 40.58 o -1 5 1 7768.62 7929.40 191.80 o 0 5 1 16508.37 16633.55 261.07 o 1 5 1 4824.85 4943.56 102.03 o 2 5 1 849.19 559.29 131.42 o 3 5 1 5239.40 5201.59 124.15 o 4 5 1 15223.36 15250.19 345.61 o 5 5 1 4821.27 4819.90 107.13 o 6 5 1 596.92 616.13 37.49 o 7 5 1 3947.09 4069.79 116.25 o 8 5 1 6548.67 6331.16 150.46 o 9 5 1 3960.89 3777.35 124.01 o 10 5 1 620.31 606.51 72.36 o 11 5 1 1587.67 1536.70 100.82 o 12 5 1 3790.69 3717.97 208.92 o 13 5 1 1347.31 1299.96 186.31 o -13 6 1 149.15 159.60 64.45 o -12 6 1 766.41 798.61 74.87 o -11 6 1 2863.64 2899.03 110.12 o -10 6 1 483.28 523.41 60.99 o -9 6 1 155.32 161.91 40.33 o -8 6 1 1312.05 1275.23 69.77 o -7 6 1 7537.27 7354.53 135.85 o -6 6 1 868.61 909.73 48.09 o -5 6 1 123.22 142.57 31.68 o -4 6 1 1741.24 1753.72 55.99 o -3 6 1 13353.39 12867.88 323.52 o -2 6 1 1260.04 1352.34 48.68 o -1 6 1 179.13 174.92 25.23 o 0 6 1 3078.74 3093.65 74.67 o 1 6 1 10844.70 11111.70 281.57 o 2 6 1 2075.96 1889.88 184.70 o 3 6 1 486.85 459.74 39.97 o 4 6 1 3116.68 3040.44 84.74 o 5 6 1 8328.03 8261.42 295.09 o 6 6 1 816.87 827.64 56.04 o 7 6 1 183.43 261.55 50.67 o 8 6 1 1306.59 1319.64 80.18 o 9 6 1 4425.44 4557.28 140.66 o 10 6 1 320.42 342.82 65.35 o 11 6 1 119.55 124.55 63.46 o 12 6 1 397.46 389.34 80.49 o 13 6 1 1740.98 1669.03 123.62 o -12 7 1 3449.93 3624.36 129.58 o -11 7 1 2810.57 2898.89 115.42 o -10 7 1 2889.38 3002.84 99.92 o -9 7 1 5180.81 4984.82 129.20 o -8 7 1 5242.05 5378.16 139.02 o -7 7 1 5498.48 5670.58 127.44 o -6 7 1 4547.67 4517.24 114.42 o -5 7 1 8298.68 7784.10 201.11 o -4 7 1 10152.67 9585.62 246.64 o -3 7 1 6429.75 6224.72 145.72 o -2 7 1 4826.98 4856.35 88.43 o -1 7 1 10480.75 10290.32 332.59 o 0 7 1 11723.00 11258.05 179.44 o 1 7 1 7332.97 7011.19 150.62 o 2 7 1 4704.81 3395.49 660.60 o 3 7 1 5675.14 5614.31 112.84 o 4 7 1 11924.73 11810.65 338.13 o 5 7 1 5163.77 5099.32 166.24 o 6 7 1 3493.69 3272.25 174.19 o 7 7 1 3697.42 3638.62 124.86 o 8 7 1 4943.87 4932.92 150.88 o 9 7 1 3939.37 3896.98 119.40 o 10 7 1 1815.86 1805.97 110.07 o 11 7 1 1937.30 2111.90 121.46 o -10 8 1 16.43 -0.64 46.63 o -9 8 1 741.43 679.28 68.24 o -8 8 1 38.26 39.65 44.36 o -7 8 1 1157.24 1089.74 71.80 o -6 8 1 34.64 46.61 43.03 o -5 8 1 1899.23 1786.48 79.91 o -4 8 1 52.90 52.41 37.43 o -3 8 1 2174.21 2096.33 85.00 o -2 8 1 188.32 195.39 40.14 o -1 8 1 2805.51 2662.15 124.65 o 0 8 1 29.30 -11.20 33.28 o 1 8 1 1938.67 1861.28 76.75 o 2 8 1 56.46 35.33 29.57 o 3 8 1 3310.68 3289.17 117.94 o 4 8 1 0.21 -18.30 36.46 o 5 8 1 1633.02 1619.70 95.84 o 6 8 1 111.98 104.51 49.98 o 7 8 1 1666.59 1726.29 103.49 o 8 8 1 37.68 80.96 55.03 o 9 8 1 642.99 685.77 71.93 o 10 8 1 30.67 -0.21 62.32 o -8 9 1 1975.05 1967.77 113.91 o -7 9 1 2961.83 2939.02 137.04 o -6 9 1 3272.72 3245.07 147.15 o -5 9 1 3736.07 3679.51 136.68 o -4 9 1 3673.71 3530.94 122.27 o -3 9 1 4148.78 3946.85 149.06 o -2 9 1 4103.30 4088.49 117.26 o -1 9 1 5419.22 5281.76 136.60 o 0 9 1 4365.05 4204.04 115.09 o 1 9 1 4873.25 4655.61 125.60 o 2 9 1 4919.28 4774.72 120.65 o 3 9 1 3739.41 3678.72 115.32 o 4 9 1 5284.68 5065.44 176.26 o 5 9 1 3534.44 3412.55 135.41 o 6 9 1 4209.97 4129.71 149.47 o 7 9 1 2992.86 2947.63 132.18 o 8 9 1 2698.36 2657.11 131.59 o -6 10 1 292.26 337.51 75.17 o -5 10 1 2091.81 2202.37 123.94 o -4 10 1 44.24 56.28 57.01 o -3 10 1 67.48 65.67 52.51 o -2 10 1 681.05 627.31 68.23 o -1 10 1 2592.71 2467.45 114.85 o 0 10 1 179.05 143.68 55.14 o 1 10 1 145.77 138.38 53.43 o 2 10 1 485.78 502.26 68.15 o 3 10 1 2441.14 2272.42 121.34 o 4 10 1 406.76 372.88 72.28 o 5 10 1 229.38 319.16 70.02 o -15 0 2 252.72 227.06 75.82 o -14 0 2 69.61 66.24 67.57 o -13 0 2 1684.73 1727.51 120.03 o -12 0 2 5593.09 5794.68 253.75 o -11 0 2 1097.01 1041.01 64.96 o -10 0 2 399.85 398.94 53.16 o -9 0 2 2835.79 2894.52 91.46 o -8 0 2 12714.40 10441.20 2621.38 o -7 0 2 926.45 988.53 50.50 o -6 0 2 1544.23 1561.13 50.61 o -5 0 2 8907.97 9182.52 207.35 o -4 0 2 18815.83 19257.79 616.17 o -3 0 2 286.16 304.99 17.79 o -2 0 2 3570.21 4120.73 52.25 o -1 0 2 10005.13 9586.01 699.18 o 0 0 2 45554.73 38354.41 3411.42 o 1 0 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