#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207200.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_2207200_Fobs loop_ _publ_author_name 'Ma, Ai-Qing' 'Zhu, Long-Guan' 'Cai, Guo-Qiang' _publ_section_title ; Poly[[aqua(1,10-phenanthroline)lead(II)]-\m~3~-3-sulfonatobenzoato] ; _journal_coeditor_code CV6590 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2264 _journal_page_last m2266 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.684 _cell_angle_beta 98.109 _cell_angle_gamma 102.614 _cell_length_a 6.8033 _cell_length_b 11.1687 _cell_length_c 12.6787 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file cv6590Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.31 _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' 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 6199.34 5810.02 126.13 o 3 0 0 12517.59 11628.50 248.90 o 4 0 0 2534.00 2836.57 96.65 o 5 0 0 0.72 16.98 12.42 o 6 0 0 1715.30 1760.79 71.45 o 7 0 0 2698.79 2764.46 103.23 o -7 1 0 1309.75 1386.61 66.16 o -6 1 0 267.50 242.03 57.42 o -5 1 0 8554.88 8582.69 192.73 o -4 1 0 3407.88 3422.38 92.31 o -3 1 0 642.77 687.52 22.67 o -2 1 0 5116.87 5115.39 111.28 o 0 1 0 4570.16 4138.86 88.93 o 1 1 0 5853.25 5773.89 124.35 o 2 1 0 21891.26 17258.71 364.25 o 3 1 0 8700.19 8809.53 192.29 o 4 1 0 1918.51 1962.75 58.07 o 5 1 0 7767.50 7749.38 176.69 o 6 1 0 2054.06 2127.39 81.58 o 7 1 0 4.36 20.33 21.93 o -7 2 0 967.67 1075.41 76.25 o -6 2 0 6086.01 5705.60 138.25 o -5 2 0 4674.48 4914.83 116.23 o -4 2 0 5365.78 5924.95 134.08 o -3 2 0 22898.51 19266.04 406.91 o -2 2 0 5151.49 4998.67 108.86 o -1 2 0 1349.85 1574.38 43.84 o 1 2 0 4751.62 5088.21 112.42 o 2 2 0 12954.76 12739.25 272.84 o 3 2 0 478.27 459.44 20.12 o 4 2 0 11463.78 11557.04 253.62 o 5 2 0 7391.21 7460.83 172.25 o 6 2 0 248.84 261.72 47.63 o 7 2 0 2022.96 2365.77 145.19 o -8 3 0 1312.13 1436.14 99.38 o -7 3 0 2179.00 2261.45 119.51 o -6 3 0 643.72 643.21 48.26 o -5 3 0 1578.39 1617.07 79.00 o -4 3 0 6134.37 6192.67 139.62 o -3 3 0 9879.19 9384.62 202.34 o -2 3 0 1746.47 1775.42 75.20 o -1 3 0 61659.79 38293.30 798.20 o 0 3 0 13467.41 12297.67 261.24 o 1 3 0 1060.96 1164.94 33.09 o 2 3 0 1986.53 1880.40 49.94 o 3 3 0 8992.40 8842.08 196.82 o 4 3 0 158.51 204.68 19.48 o 5 3 0 1739.69 1764.99 70.06 o 6 3 0 5294.12 5356.55 256.71 o 7 3 0 1014.43 1015.08 92.39 o -7 4 0 78.90 104.33 35.19 o -6 4 0 2324.59 2396.76 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1914.40 2083.01 56.40 o 1 6 0 640.95 616.87 54.55 o 2 6 0 4675.82 4611.89 247.09 o 3 6 0 3483.59 3596.45 95.01 o 4 6 0 9.56 20.28 26.57 o 5 6 0 2205.44 2215.10 136.54 o -7 7 0 492.08 480.83 52.51 o -6 7 0 2454.25 2354.34 85.01 o -5 7 0 499.46 442.93 71.82 o -4 7 0 211.56 204.82 22.92 o -3 7 0 6644.41 6797.99 187.41 o -2 7 0 8227.38 8125.66 209.10 o -1 7 0 1904.72 2085.59 57.38 o 0 7 0 4136.20 4691.25 113.23 o 1 7 0 13153.78 13373.89 351.65 o 2 7 0 1374.93 1410.58 47.64 o 3 7 0 2077.08 1944.11 91.60 o 4 7 0 4074.46 3737.29 192.16 o 5 7 0 1411.05 1425.47 105.41 o -7 8 0 2651.83 2680.19 99.52 o -6 8 0 1282.87 1362.77 61.46 o -5 8 0 338.95 308.95 30.46 o -4 8 0 4891.88 4713.59 140.65 o -3 8 0 4561.19 4807.10 141.88 o -2 8 0 11.16 33.46 26.56 o -1 8 0 4264.21 4601.75 142.26 o 0 8 0 8507.72 9118.95 206.64 o 1 8 0 2662.86 2880.64 78.56 o 2 8 0 1711.56 1727.56 101.62 o 3 8 0 4447.15 4352.56 145.52 o 4 8 0 844.48 747.40 76.94 o -7 9 0 285.62 348.27 39.11 o -6 9 0 118.39 139.76 27.26 o -5 9 0 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65.12 o 1 12 0 1830.70 2068.16 134.38 o -2 13 0 151.60 231.10 61.18 o 1 -13 1 250.73 249.02 62.38 o 2 -13 1 3616.16 3826.44 203.17 o 3 -13 1 2151.15 1978.32 137.93 o -1 -12 1 137.34 100.02 34.86 o 0 -12 1 1088.59 1131.23 96.41 o 1 -12 1 3033.48 2993.21 167.44 o 2 -12 1 1680.18 1438.68 108.58 o 3 -12 1 56.10 30.90 39.36 o 4 -12 1 5009.63 4444.21 147.73 o -2 -11 1 202.13 245.88 36.10 o -1 -11 1 2803.02 2946.63 171.32 o 0 -11 1 3184.97 3514.73 143.47 o 1 -11 1 136.74 159.29 48.78 o 2 -11 1 1092.27 1064.44 92.08 o 3 -11 1 2923.02 2887.22 103.28 o 4 -11 1 1925.05 1785.17 76.86 o 5 -11 1 13.52 47.12 35.11 o -3 -10 1 121.50 98.58 34.30 o -2 -10 1 2468.46 2417.29 97.14 o -1 -10 1 4175.37 4622.52 171.48 o 0 -10 1 15.63 13.52 16.88 o 1 -10 1 4338.15 4816.99 222.64 o 2 -10 1 5760.58 5492.81 211.15 o 3 -10 1 633.91 604.54 40.52 o 4 -10 1 1760.08 1736.43 72.21 o 5 -10 1 2287.95 2125.62 84.90 o 6 -10 1 1227.44 1197.77 80.44 o -4 -9 1 1035.06 869.77 78.14 o -3 -9 1 4348.31 4080.69 171.07 o -2 -9 1 2375.09 2448.68 94.81 o -1 -9 1 25.35 56.23 26.21 o 0 -9 1 3128.16 3279.63 342.76 o 1 -9 1 5965.21 6240.55 147.99 o 2 -9 1 530.34 507.32 34.34 o 3 -9 1 6737.82 6540.33 188.56 o 4 -9 1 6127.97 5879.96 311.96 o 5 -9 1 283.51 295.55 42.10 o 6 -9 1 870.41 922.54 52.95 o -5 -8 1 678.49 535.31 66.82 o -4 -8 1 3046.79 2719.93 151.91 o -3 -8 1 2032.15 2066.50 83.87 o -2 -8 1 1593.25 1592.46 68.77 o -1 -8 1 5937.85 6315.13 191.09 o 0 -8 1 3057.27 3415.29 87.48 o 1 -8 1 144.32 173.56 16.09 o 2 -8 1 7849.30 8085.36 184.53 o 3 -8 1 8175.55 8150.23 224.46 o 4 -8 1 660.24 661.71 47.78 o 5 -8 1 2409.08 2226.58 81.43 o 6 -8 1 4216.30 4048.48 130.79 o 7 -8 1 422.70 414.96 51.51 o -4 -7 1 125.01 151.14 39.09 o -3 -7 1 1225.83 1174.79 80.80 o -2 -7 1 6091.05 5698.25 174.01 o -1 -7 1 1527.27 1604.23 66.62 o 0 -7 1 1276.59 1432.06 53.21 o 1 -7 1 7585.21 7810.11 176.09 o 2 -7 1 6694.71 6833.67 155.39 o 3 -7 1 561.70 593.38 56.08 o 4 -7 1 2831.63 2621.96 144.03 o 5 -7 1 3619.70 3398.56 123.10 o 6 -7 1 628.91 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