#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:56:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181204 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228327.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228327_Fobs loop_ _publ_author_name 'Yang, Juan' 'Dai, Jun' 'Wang, Xiaohan' _publ_section_title ; catena-Poly[[(benzoato-\k^2^O,O')(2,2'-bipyridine-\k^2^N,N')lead(II)]-\m~3~-nitrato-\k^4^O:O,O':O''] ; _journal_coeditor_code GK2325 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1686 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.566 _cell_angle_beta 86.593 _cell_angle_gamma 83.729 _cell_length_a 6.5389 _cell_length_b 8.5052 _cell_length_c 15.5480 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file gk2325Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.10 _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 1 0 0 6366.38 6231.66 358.85 o 2 0 0 4513.38 4379.35 253.41 o 3 0 0 10730.55 10397.47 599.86 o 4 0 0 35.67 41.64 11.08 o 5 0 0 5362.82 3769.30 223.29 o 6 0 0 1751.00 1812.05 163.48 o 7 0 0 574.33 579.48 45.63 o -7 1 0 647.11 662.77 50.06 o -6 1 0 673.83 648.83 60.70 o -5 1 0 6078.70 5757.80 341.13 o -4 1 0 1182.59 1211.87 60.52 o -3 1 0 11171.37 10174.33 522.55 o -2 1 0 5831.02 5394.74 668.75 o -1 1 0 73.36 119.62 8.42 o 1 1 0 11197.29 11424.96 474.81 o 2 1 0 8945.20 8834.91 509.48 o 3 1 0 8698.15 8784.84 508.16 o 4 1 0 20.46 2.22 9.75 o 5 1 0 5484.53 5714.65 335.82 o 6 1 0 2613.20 2815.01 171.90 o 7 1 0 35.03 15.50 18.61 o -7 2 0 833.15 956.06 65.57 o -6 2 0 1512.41 1656.49 93.92 o -5 2 0 6011.34 6133.23 242.24 o -4 2 0 1191.10 1132.68 55.00 o -3 2 0 9097.21 8748.29 368.53 o -2 2 0 10485.60 10832.68 451.81 o -1 2 0 67.23 112.09 14.18 o 0 2 0 14910.34 17276.75 418.76 o 1 2 0 17130.26 17825.68 741.64 o 2 2 0 7935.51 8346.24 482.46 o 3 2 0 12021.51 12638.32 729.67 o 4 2 0 1515.99 1485.04 93.48 o 5 2 0 2830.47 2730.84 166.14 o 6 2 0 2966.04 3189.82 194.49 o 7 2 0 2.54 3.93 11.57 o -7 3 0 1110.37 1161.62 76.64 o -6 3 0 433.77 426.64 39.87 o -5 3 0 4922.42 5002.15 201.49 o -4 3 0 1319.01 1434.98 63.57 o -3 3 0 2648.92 2489.73 108.24 o -2 3 0 13199.23 13846.46 841.31 o -1 3 0 1653.80 1913.12 63.40 o 0 3 0 7466.11 8511.68 271.22 o 1 3 0 24030.16 26394.80 1097.98 o 2 3 0 1742.50 1898.27 83.74 o 3 3 0 8182.14 8344.47 484.67 o 4 3 0 2163.11 2275.40 139.55 o 5 3 0 1027.55 1036.69 71.77 o 6 3 0 2732.98 2866.40 177.66 o 7 3 0 87.13 113.68 27.25 o -6 4 0 26.09 35.00 22.15 o -5 4 0 3790.24 3947.80 162.00 o -4 4 0 2204.39 2367.30 98.57 o -3 4 0 1972.23 2094.90 86.44 o -2 4 0 9396.20 9801.67 376.46 o -1 4 0 167.12 173.93 10.88 o 0 4 0 8036.56 9328.00 296.92 o 1 4 0 9956.61 10694.96 220.24 o 2 4 0 162.80 234.97 17.72 o 3 4 0 9174.56 9402.86 396.89 o 4 4 0 3492.31 3596.08 216.20 o 5 4 0 1048.39 1155.42 80.19 o 6 4 0 2894.06 3396.12 90.72 o 7 4 0 185.84 226.06 33.67 o -6 5 0 45.85 59.81 25.70 o -5 5 0 3017.26 3139.31 167.91 o -4 5 0 1928.85 2074.51 88.88 o -3 5 0 522.12 530.32 31.94 o -2 5 0 7055.35 7633.78 294.71 o -1 5 0 1405.15 1497.93 51.96 o 0 5 0 3960.09 4202.03 136.53 o 1 5 0 6326.00 6292.19 161.85 o 2 5 0 235.65 238.76 10.33 o 3 5 0 8411.42 9666.91 221.08 o 4 5 0 4406.85 5399.89 136.94 o 5 5 0 373.23 428.23 20.43 o 6 5 0 2877.00 3362.92 90.72 o 7 5 0 280.39 294.44 21.08 o -5 6 0 2415.87 2548.75 141.33 o -4 6 0 2971.33 3098.63 128.37 o -3 6 0 87.83 94.22 16.61 o -2 6 0 3918.45 4116.31 163.38 o -1 6 0 3721.20 3370.31 409.36 o 0 6 0 2141.11 2141.76 72.77 o 1 6 0 5550.89 5755.40 358.85 o 2 6 0 408.67 402.35 22.95 o 3 6 0 4926.30 5474.20 127.71 o 4 6 0 3737.29 4178.11 106.76 o 5 6 0 47.78 48.32 11.89 o 6 6 0 2241.87 2599.54 72.60 o -4 7 0 2043.83 2094.31 92.82 o -3 7 0 3.19 10.21 15.21 o -2 7 0 4273.23 4219.53 212.21 o -1 7 0 540.40 594.99 54.94 o 0 7 0 2219.22 2187.68 147.53 o 1 7 0 6419.87 6551.94 279.54 o 2 7 0 679.78 674.03 40.72 o 3 7 0 3424.17 3514.67 85.65 o 4 7 0 3774.47 4337.36 104.84 o 5 7 0 13.09 5.61 12.28 o 6 7 0 1540.01 1844.77 65.35 o -4 8 0 1782.84 1809.78 108.10 o -3 8 0 0.49 3.90 21.93 o -2 8 0 3103.85 3017.21 124.00 o -1 8 0 4411.50 4321.76 276.89 o 0 8 0 401.97 394.74 46.52 o 1 8 0 4876.79 4584.48 293.73 o 2 8 0 792.33 799.01 47.33 o 3 8 0 945.32 970.31 56.59 o 4 8 0 2437.06 2721.76 69.00 o 5 8 0 7.40 -7.25 30.35 o -2 9 0 1914.15 1767.69 128.48 o -1 9 0 2100.65 1964.40 140.00 o 0 9 0 137.68 86.83 34.11 o 1 9 0 3728.01 3136.65 211.33 o 2 9 0 552.94 448.79 59.37 o 3 9 0 899.23 893.86 54.97 o 4 9 0 2367.94 2418.52 120.10 o 0 10 0 48.62 14.18 33.67 o 1 10 0 2286.52 1997.18 146.64 o -1 -10 1 553.98 512.14 64.68 o -4 -9 1 1591.57 1575.87 86.71 o -3 -9 1 128.64 157.89 26.47 o -2 -9 1 2728.27 2541.66 179.43 o -1 -9 1 524.92 466.51 57.59 o 0 -9 1 1375.41 1248.46 100.12 o 1 -9 1 2659.04 2473.44 171.01 o 2 -9 1 14.25 64.68 34.11 o -5 -8 1 1425.21 1623.46 49.29 o -4 -8 1 3101.75 3475.90 85.88 o -3 -8 1 298.62 310.44 17.51 o -2 -8 1 3358.80 3385.31 152.31 o -1 -8 1 977.23 934.79 80.19 o 0 -8 1 1880.51 1933.38 136.45 o 1 -8 1 6134.70 5673.89 357.97 o 2 -8 1 76.24 94.49 18.59 o 3 -8 1 2319.11 2371.55 101.85 o -6 -7 1 165.71 179.32 17.91 o -5 -7 1 1592.55 1789.44 52.93 o -4 -7 1 4739.11 5310.94 126.09 o -3 -7 1 36.60 46.62 9.13 o -2 -7 1 5490.30 5995.37 138.84 o -1 -7 1 2135.70 2224.83 101.62 o 0 -7 1 737.79 826.69 70.00 o 1 -7 1 5705.96 5609.67 218.95 o 2 -7 1 559.11 599.58 35.12 o 3 -7 1 2015.52 2115.14 91.86 o 4 -7 1 2124.30 2185.34 96.76 o -6 -6 1 306.04 343.45 20.83 o -5 -6 1 1331.05 1526.99 45.63 o -4 -6 1 4705.86 5217.83 182.12 o -3 -6 1 371.78 390.35 15.96 o -2 -6 1 6926.51 7559.86 171.49 o -1 -6 1 4202.88 4147.22 97.84 o 0 -6 1 882.22 927.69 35.72 o 1 -6 1 5566.08 5697.37 354.87 o 2 -6 1 2769.57 2950.06 119.75 o 3 -6 1 1720.46 1800.58 78.88 o 4 -6 1 4258.69 4336.74 174.78 o 5 -6 1 6.45 0.89 22.59 o -7 -5 1 1391.99 1769.66 54.59 o -6 -5 1 1047.48 1077.89 81.52 o -5 -5 1 2445.96 2537.68 159.93 o -4 -5 1 3689.97 3713.92 224.62 o -3 -5 1 727.20 774.84 43.49 o -2 -5 1 5130.03 5744.02 245.68 o -1 -5 1 9595.88 10844.35 622.68 o 0 -5 1 134.19 161.23 10.44 o 1 -5 1 9301.84 9450.43 365.51 o 2 -5 1 4073.66 4377.58 172.97 o 3 -5 1 928.45 990.31 47.85 o 4 -5 1 4639.42 4958.13 197.67 o 5 -5 1 578.74 597.65 40.40 o 6 -5 1 1286.67 1356.12 86.83 o -7 -4 1 1923.28 2079.58 138.23 o -6 -4 1 1569.68 1753.96 116.52 o -5 -4 1 191.16 220.63 29.68 o -4 -4 1 6231.48 6491.28 381.89 o -3 -4 1 2287.48 2442.27 109.75 o -2 -4 1 2910.30 3182.09 137.77 o -1 -4 1 10752.28 11173.49 466.92 o 0 -4 1 20.31 29.83 5.05 o 1 -4 1 10908.96 12363.92 393.90 o 2 -4 1 9095.27 9827.29 602.52 o 3 -4 1 364.51 359.74 44.30 o 4 -4 1 5943.87 6167.42 391.20 o 5 -4 1 1331.42 1418.48 68.26 o 6 -4 1 1028.38 1136.82 73.99 o -7 -3 1 1217.32 1361.87 96.58 o -6 -3 1 1299.15 1487.70 99.68 o -5 -3 1 578.55 577.71 47.85 o -4 -3 1 8672.27 9353.25 544.93 o -3 -3 1 2669.56 2721.98 163.48 o -2 -3 1 2624.90 2967.21 128.22 o -1 -3 1 26585.30 28415.82 1181.54 o 0 -3 1 3815.39 4551.23 191.93 o 1 -3 1 8640.36 9477.74 578.15 o 2 -3 1 8190.86 7900.56 486.00 o 3 -3 1 202.11 245.44 32.78 o 4 -3 1 7340.42 7653.34 480.69 o 5 -3 1 1972.90 2149.58 159.05 o 6 -3 1 2020.18 2123.27 96.51 o 7 -3 1 1967.91 2189.01 125.82 o -7 -2 1 1046.16 1163.40 83.29 o -6 -2 1 2381.92 2635.59 163.48 o -5 -2 1 9.37 13.42 8.25 o 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181.64 o 4 2 1 1437.90 1459.78 91.26 o 5 2 1 5871.59 5787.30 340.25 o 6 2 1 730.36 833.27 27.77 o 7 2 1 1059.30 1309.93 40.63 o -7 3 1 4.74 21.27 23.04 o -6 3 1 3564.55 3653.67 191.83 o -5 3 1 2085.60 2072.05 112.53 o -4 3 1 1545.57 1570.32 67.90 o -3 3 1 6819.07 6819.59 218.68 o -2 3 1 3903.20 4185.49 135.44 o -1 3 1 9422.79 10041.84 626.62 o 0 3 1 4762.92 5372.76 225.78 o 1 3 1 593.94 588.28 16.37 o 2 3 1 12352.77 13366.78 301.78 o 3 3 1 5217.38 5299.08 310.12 o 4 3 1 623.24 620.69 46.08 o 5 3 1 4702.18 5316.21 134.53 o 6 3 1 1083.99 1186.05 36.96 o 7 3 1 897.43 1158.23 38.19 o -6 4 1 1222.11 1262.64 78.86 o -5 4 1 2257.70 2270.97 123.61 o -4 4 1 417.80 418.02 28.10 o -3 4 1 4137.06 4060.91 159.87 o -2 4 1 2467.15 2636.90 87.45 o -1 4 1 6349.72 6737.39 216.27 o 0 4 1 9822.07 10805.31 344.80 o 1 4 1 2179.92 2444.87 80.84 o 2 4 1 5069.57 5455.37 126.08 o 3 4 1 7674.46 8504.21 207.50 o 4 4 1 639.59 684.61 22.84 o 5 4 1 2235.44 2586.93 69.07 o 6 4 1 1076.41 1143.85 36.96 o 7 4 1 449.85 497.93 35.00 o -6 5 1 1139.15 1105.36 73.10 o -5 5 1 1778.19 1916.99 108.54 o -4 5 1 68.16 72.71 16.46 o -3 5 1 6343.53 6672.77 260.00 o -2 5 1 4213.87 4474.54 175.82 o -1 5 1 2109.47 2184.78 73.65 o 0 5 1 14276.33 15733.49 501.21 o 1 5 1 177.46 189.13 15.13 o 2 5 1 3144.81 3443.03 80.62 o 3 5 1 5897.82 6388.80 147.75 o 4 5 1 340.75 326.07 16.00 o 5 5 1 8064.62 9212.21 230.01 o 6 5 1 1661.82 1950.00 56.10 o 7 5 1 209.23 265.08 19.96 o -5 6 1 2060.31 2066.74 117.85 o -4 6 1 15.34 15.06 19.94 o -3 6 1 5118.90 5422.54 213.81 o -2 6 1 3931.41 4217.08 165.91 o -1 6 1 31.42 58.81 11.37 o 0 6 1 9882.53 10371.77 332.69 o 1 6 1 2139.46 2469.89 161.71 o 2 6 1 1768.95 1756.23 81.82 o 3 6 1 5059.83 5525.54 127.26 o 4 6 1 24.29 23.81 11.96 o 5 6 1 3338.09 3766.04 100.38 o 6 6 1 1328.87 1564.61 47.96 o -4 7 1 49.09 59.81 24.81 o -3 7 1 2642.38 2630.06 109.92 o -2 7 1 2672.79 2637.29 108.12 o -1 7 1 521.40 397.15 86.17 o 0 7 1 8706.53 8592.13 529.42 o 1 7 1 2774.85 2601.62 284.20 o 2 7 1 1992.43 1946.58 90.98 o 3 7 1 4724.04 4808.00 211.20 o 4 7 1 154.03 141.74 13.12 o 5 7 1 2331.84 2702.98 73.79 o 6 7 1 1301.96 1611.15 50.02 o -4 8 1 171.16 158.16 31.90 o -3 8 1 1432.57 1420.79 67.27 o -2 8 1 4362.02 4305.59 172.31 o -1 8 1 26.58 67.34 26.58 o 0 8 1 3934.56 3595.19 233.03 o 1 8 1 2195.94 2127.43 146.64 o 2 8 1 527.38 520.14 36.92 o 3 8 1 3139.32 2991.97 137.45 o 4 8 1 233.22 257.09 30.56 o 5 8 1 1402.14 1713.64 121.39 o -2 9 1 2300.52 2304.64 159.49 o -1 9 1 48.04 109.87 33.23 o 0 9 1 2742.70 2401.22 165.25 o 1 9 1 2733.97 2488.50 172.34 o 2 9 1 500.13 506.83 58.48 o 3 9 1 2336.74 2257.01 109.79 o 4 9 1 613.71 607.86 47.47 o 0 10 1 1611.65 1347.25 108.10 o 1 10 1 2104.06 1828.39 135.57 o -3 -9 2 2249.58 2225.78 165.25 o -2 -9 2 1555.44 1451.37 115.63 o -1 -9 2 488.74 444.36 55.82 o 0 -9 2 3165.96 2847.35 194.93 o 1 -9 2 492.49 502.84 61.58 o 2 -9 2 1115.48 1019.86 88.61 o -5 -8 2 1835.35 2057.00 70.66 o -4 -8 2 4.03 10.60 11.07 o -3 -8 2 3007.34 3265.69 79.46 o -2 -8 2 2890.90 3092.46 74.49 o -1 -8 2 170.32 171.90 37.66 o 0 -8 2 4623.44 4241.13 274.68 o 1 -8 2 865.29 844.86 74.87 o 2 -8 2 714.93 671.19 64.24 o 3 -8 2 2392.23 2308.33 101.02 o -5 -7 2 2034.08 2380.78 78.42 o -4 -7 2 76.26 83.44 13.33 o -3 -7 2 4720.69 5235.93 124.84 o -2 -7 2 4432.25 4901.50 163.36 o -1 -7 2 125.97 133.16 8.82 o 0 -7 2 3799.25 3641.26 235.25 o 1 -7 2 4486.28 4458.34 175.96 o 2 -7 2 892.69 901.30 45.66 o 3 -7 2 3137.16 3302.14 135.93 o 4 -7 2 216.46 229.98 27.21 o -6 -6 2 355.87 346.01 43.86 o -5 -6 2 2375.94 2441.10 156.39 o -4 -6 2 686.51 770.86 64.90 o -3 -6 2 2455.57 2668.39 122.46 o -2 -6 2 7833.81 8391.55 356.51 o -1 -6 2 75.34 86.99 6.85 o 0 -6 2 4948.50 5238.89 203.85 o 1 -6 2 2832.18 2478.58 318.98 o 2 -6 2 276.13 294.08 23.58 o 3 -6 2 4591.13 4855.04 193.52 o 4 -6 2 881.72 957.95 52.01 o 5 -6 2 1360.52 1375.41 69.77 o -6 -5 2 194.78 172.34 32.78 o -5 -5 2 4564.60 4697.45 283.10 o -4 -5 2 1594.43 1609.86 79.73 o -3 -5 2 1938.37 2030.34 94.52 o -2 -5 2 10450.42 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