#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222221.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_2222221_Fobs loop_ _publ_author_name 'Li, Zhao-yang' 'Dai, Jing-wei' 'Yue, Shan-tang' _publ_section_title ; Poly[[(\m-1H-benzimidazole-5,6-dicarboxylato)zinc(II)] monohydrate] ; _journal_coeditor_code BG2261 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m775 _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 104.397 _cell_angle_gamma 90.000 _cell_length_a 6.4735 _cell_length_b 8.1836 _cell_length_c 18.4407 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file bg2261Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.10 _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+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 18293.13 19146.46 264.40 o 2 0 0 489.88 589.66 10.94 o 3 0 0 8099.23 7990.82 219.94 o 4 0 0 2622.69 2579.08 36.74 o 5 0 0 35.92 32.23 6.14 o 6 0 0 29.89 33.91 15.37 o 7 0 0 725.79 817.63 34.37 o 1 1 0 944.48 1100.54 20.55 o 2 1 0 440.54 502.23 8.68 o 3 1 0 1005.91 1061.89 15.27 o 4 1 0 60.32 62.25 4.25 o 5 1 0 133.01 140.84 6.54 o 6 1 0 25.35 23.60 6.41 o 7 1 0 24.26 15.97 6.60 o 0 2 0 29.49 49.33 5.65 o 1 2 0 2987.07 3422.15 41.00 o 2 2 0 1295.75 1345.37 16.93 o 3 2 0 3900.63 3955.90 40.27 o 4 2 0 5764.05 5783.39 57.28 o 5 2 0 515.02 495.67 12.77 o 6 2 0 1518.55 1594.70 31.78 o 7 2 0 1521.78 1539.38 28.29 o 1 3 0 6132.70 6138.90 56.62 o 2 3 0 2104.21 2084.63 24.77 o 3 3 0 8.01 9.79 3.51 o 4 3 0 1102.38 1139.77 19.30 o 5 3 0 602.85 595.17 14.94 o 6 3 0 231.13 220.57 15.26 o 7 3 0 54.64 73.93 8.84 o 0 4 0 6376.01 6359.77 105.12 o 1 4 0 1974.38 1911.35 29.83 o 2 4 0 166.21 151.71 7.13 o 3 4 0 2479.75 2356.73 30.04 o 4 4 0 4289.54 4183.65 47.06 o 5 4 0 113.11 106.94 8.18 o 6 4 0 131.00 127.96 9.50 o 1 5 0 520.99 469.03 15.53 o 2 5 0 2369.06 2239.95 45.64 o 3 5 0 259.24 275.17 12.59 o 4 5 0 60.65 69.24 6.95 o 5 5 0 1870.59 1766.77 29.19 o 6 5 0 166.86 168.01 10.87 o 0 6 0 2740.28 2624.63 61.15 o 1 6 0 240.69 219.41 12.60 o 2 6 0 46.33 63.21 8.50 o 3 6 0 13.92 18.81 5.79 o 4 6 0 19.65 15.16 6.02 o 5 6 0 33.87 20.95 6.99 o 1 7 0 993.00 1045.46 40.02 o 2 7 0 1442.14 1452.97 39.10 o 3 7 0 38.41 33.17 7.03 o 4 7 0 72.11 70.33 8.76 o 5 7 0 626.15 649.96 20.03 o 0 8 0 29.73 27.59 12.95 o 1 8 0 37.87 51.16 20.17 o 2 8 0 23.38 7.00 8.06 o 3 8 0 312.47 323.31 18.13 o 4 8 0 176.77 178.05 28.51 o 1 9 0 527.77 549.94 23.51 o 2 9 0 457.33 541.75 23.83 o -7 1 1 194.47 187.51 26.91 o -6 1 1 1219.92 1224.62 22.42 o -5 1 1 3603.52 3681.73 36.03 o -4 1 1 1189.32 1242.17 15.89 o -3 1 1 2640.30 2726.23 28.30 o -2 1 1 12562.78 12822.15 107.16 o -1 1 1 4939.99 5153.30 38.41 o 0 1 1 6178.20 6213.20 45.12 o 1 1 1 8770.76 8927.42 151.90 o 2 1 1 14361.91 15240.30 184.62 o 4 1 1 1708.56 1693.40 19.83 o 5 1 1 2360.36 2425.79 27.28 o 6 1 1 364.56 364.43 18.28 o 7 1 1 397.41 432.47 15.30 o -7 2 1 20.34 14.47 7.19 o -6 2 1 112.02 98.90 8.11 o -5 2 1 349.36 355.66 11.03 o -4 2 1 893.62 896.13 16.08 o -3 2 1 908.83 910.07 14.70 o -2 2 1 3.10 -1.92 2.55 o -1 2 1 17364.73 17891.13 277.80 o 0 2 1 2.52 8.84 1.80 o 1 2 1 191.55 215.24 4.45 o 2 2 1 2051.34 2193.03 28.63 o 3 2 1 489.20 459.63 10.29 o 4 2 1 1190.48 1222.24 19.23 o 5 2 1 346.97 350.42 9.84 o 6 2 1 317.00 344.48 12.83 o 7 2 1 157.16 124.46 9.99 o -7 3 1 9.45 12.99 6.76 o -6 3 1 869.31 887.43 31.48 o -5 3 1 301.70 327.19 17.16 o -4 3 1 2.50 3.95 3.96 o -3 3 1 4220.35 4213.83 115.49 o -2 3 1 6266.19 5963.12 56.28 o -1 3 1 2030.76 1851.48 25.81 o 0 3 1 49.24 20.77 3.87 o 1 3 1 5591.72 5239.29 76.52 o 2 3 1 2468.88 2300.25 26.57 o 3 3 1 74.18 82.59 5.51 o 4 3 1 5072.81 5060.15 52.58 o 5 3 1 1292.29 1330.52 27.73 o 6 3 1 527.76 526.70 15.54 o -6 4 1 141.25 136.61 9.62 o -5 4 1 817.91 787.25 17.96 o -4 4 1 583.74 576.05 14.51 o -3 4 1 2193.78 2164.47 28.42 o -2 4 1 115.28 147.78 6.88 o -1 4 1 10.88 9.44 4.04 o 0 4 1 3407.71 3281.31 44.18 o 1 4 1 2593.20 2697.11 31.38 o 2 4 1 564.61 542.35 12.10 o 3 4 1 1707.33 1685.28 24.21 o 4 4 1 71.98 72.08 6.45 o 5 4 1 446.64 440.45 18.49 o 6 4 1 639.96 631.43 23.06 o -6 5 1 1181.36 1148.99 29.25 o -5 5 1 398.00 370.70 13.69 o -4 5 1 88.66 103.65 9.51 o -3 5 1 807.65 815.06 20.20 o -2 5 1 1013.48 943.85 19.41 o -1 5 1 316.01 312.31 12.94 o 0 5 1 99.52 91.85 8.04 o 1 5 1 1853.26 1746.37 25.34 o 2 5 1 1390.98 1352.69 22.16 o 3 5 1 46.08 54.12 6.09 o 4 5 1 285.19 276.54 11.40 o 5 5 1 40.69 41.46 6.80 o 6 5 1 9.93 18.12 6.83 o -5 6 1 298.61 320.33 13.76 o -4 6 1 537.74 552.78 16.39 o -3 6 1 1260.25 1168.13 27.83 o -2 6 1 516.22 543.58 18.54 o -1 6 1 1921.26 1906.69 50.18 o 0 6 1 1918.89 1801.50 34.25 o 1 6 1 368.02 383.28 15.92 o 2 6 1 1193.00 1162.67 34.18 o 3 6 1 1992.29 1967.27 42.93 o 4 6 1 1206.14 1143.80 23.07 o 5 6 1 1.11 2.05 5.81 o -5 7 1 51.62 47.05 8.57 o -4 7 1 60.51 47.54 7.91 o -3 7 1 54.88 42.41 10.36 o -2 7 1 193.30 195.23 13.42 o -1 7 1 104.12 101.90 10.57 o 0 7 1 816.16 884.66 25.19 o 1 7 1 230.41 231.25 14.08 o 2 7 1 49.14 30.67 8.18 o 3 7 1 136.74 153.29 12.57 o 4 7 1 90.25 96.02 9.53 o 5 7 1 453.80 441.30 16.89 o -4 8 1 309.70 317.65 18.48 o -3 8 1 496.21 493.70 45.70 o -2 8 1 70.35 63.71 10.72 o -1 8 1 790.40 831.50 48.20 o 0 8 1 285.83 303.35 27.28 o 1 8 1 8.29 1.52 7.36 o 2 8 1 508.28 499.90 21.38 o 3 8 1 273.19 319.47 25.28 o 4 8 1 47.95 44.46 9.56 o -2 9 1 109.53 107.64 23.80 o -1 9 1 146.69 122.98 17.87 o 0 9 1 65.32 71.88 12.21 o 1 9 1 3.96 20.67 16.46 o 2 9 1 39.04 41.54 16.88 o -7 0 2 1246.16 1228.30 42.34 o -6 0 2 1744.17 1766.74 48.17 o -5 0 2 1904.74 1919.48 31.82 o -4 0 2 4599.59 4575.02 94.73 o -3 0 2 278.97 240.06 14.84 o -2 0 2 878.11 787.81 9.95 o -1 0 2 537.09 519.18 18.12 o 0 0 2 7452.26 7914.97 112.21 o 1 0 2 60.76 63.89 2.82 o 2 0 2 334.13 491.98 9.23 o 3 0 2 13016.38 13874.48 116.92 o 4 0 2 305.45 344.99 8.78 o 5 0 2 3252.24 3474.65 89.19 o 6 0 2 2556.35 2592.84 43.34 o 7 0 2 468.36 513.39 29.78 o -7 1 2 71.65 69.59 15.53 o -6 1 2 770.61 798.14 17.85 o -5 1 2 814.48 836.01 13.98 o -4 1 2 25.08 45.49 3.71 o -3 1 2 839.79 910.01 11.50 o -2 1 2 5294.49 5488.05 37.32 o -1 1 2 2.31 2.70 1.01 o 0 1 2 180.92 228.41 3.28 o 1 1 2 2439.20 2654.25 23.84 o 2 1 2 5.71 25.85 1.97 o 3 1 2 2051.05 2263.06 23.15 o 4 1 2 29.92 39.16 3.86 o 5 1 2 159.27 151.92 10.02 o 6 1 2 30.51 28.85 5.26 o 7 1 2 27.66 7.20 11.96 o -7 2 2 121.28 137.00 12.48 o -6 2 2 112.42 111.05 9.38 o -5 2 2 1518.44 1532.84 23.94 o -4 2 2 7158.14 7140.87 58.47 o -3 2 2 208.50 199.53 7.27 o -2 2 2 125.03 91.33 3.00 o -1 2 2 35383.33 34640.63 320.93 o 0 2 2 10911.73 10759.74 77.83 o 1 2 2 3999.79 3958.33 31.35 o 2 2 2 5647.63 5555.85 45.63 o 3 2 2 6909.09 6814.86 63.13 o 4 2 2 277.07 258.75 9.04 o 5 2 2 285.30 299.50 13.83 o 6 2 2 511.49 518.25 13.12 o 7 2 2 473.92 436.96 29.25 o -7 3 2 129.99 114.80 26.33 o -6 3 2 143.74 144.50 10.71 o -5 3 2 36.74 34.26 5.77 o -4 3 2 1.47 5.19 7.35 o -3 3 2 175.25 170.95 7.50 o -2 3 2 305.69 254.89 5.82 o -1 3 2 64.51 57.02 3.91 o 0 3 2 34.39 36.53 2.78 o 1 3 2 3542.46 3495.15 34.30 o 2 3 2 770.79 773.74 14.01 o 3 3 2 16.02 17.90 3.73 o 4 3 2 1819.62 1878.90 26.03 o 5 3 2 1144.93 1151.65 20.96 o 6 3 2 0.68 -1.28 5.15 o -6 4 2 10.13 15.74 6.23 o -5 4 2 187.79 187.54 9.80 o -4 4 2 2589.60 2531.30 33.24 o -3 4 2 7.06 5.60 3.71 o -2 4 2 801.05 921.79 16.19 o -1 4 2 3156.01 2965.49 104.24 o 0 4 2 1623.35 1559.20 26.44 o 1 4 2 429.44 442.61 10.80 o 2 4 2 870.13 786.15 17.93 o 3 4 2 2546.72 2479.62 31.14 o 4 4 2 192.70 180.54 8.77 o 5 4 2 427.68 405.77 13.21 o 6 4 2 731.24 776.68 19.44 o -6 5 2 706.48 676.82 19.18 o -5 5 2 314.78 304.22 12.74 o -4 5 2 8.03 19.36 8.83 o -3 5 2 1413.55 1358.06 23.04 o -2 5 2 3674.39 3596.02 50.49 o -1 5 2 1187.39 1297.86 26.04 o 0 5 2 1002.05 993.09 22.43 o 1 5 2 1823.88 1740.07 30.76 o 2 5 2 118.92 101.35 6.93 o 3 5 2 859.10 838.28 17.64 o 4 5 2 493.05 493.33 14.41 o 5 5 2 395.54 371.55 13.59 o 6 5 2 16.21 6.61 6.25 o -6 6 2 15.56 16.70 7.31 o -5 6 2 369.70 352.33 14.52 o -4 6 2 556.81 534.41 22.45 o -3 6 2 361.42 360.31 16.50 o -2 6 2 1919.31 1847.17 36.24 o -1 6 2 1504.60 1492.03 37.39 o 0 6 2 248.41 242.49 13.02 o 1 6 2 382.17 378.58 15.80 o 2 6 2 474.39 497.99 14.61 o 3 6 2 1366.49 1381.22 24.98 o 4 6 2 18.99 21.02 6.97 o 5 6 2 218.31 172.75 11.98 o -5 7 2 171.75 192.92 15.74 o -4 7 2 34.36 45.83 9.37 o -3 7 2 677.09 696.25 37.39 o -2 7 2 557.60 595.73 22.16 o -1 7 2 0.50 -3.04 6.36 o 0 7 2 1130.99 1133.26 46.63 o 1 7 2 1914.12 1950.24 38.70 o 2 7 2 499.11 523.55 16.41 o 3 7 2 80.43 70.50 8.40 o 4 7 2 665.98 684.98 31.32 o -4 8 2 151.97 152.81 14.36 o -3 8 2 176.74 154.04 13.95 o -2 8 2 1.71 -3.57 7.23 o -1 8 2 67.37 74.83 11.19 o 0 8 2 44.71 70.69 10.80 o 1 8 2 13.73 17.99 8.46 o 2 8 2 6.53 5.11 8.04 o 3 8 2 20.84 4.33 8.17 o 4 8 2 0.44 1.30 7.23 o -2 9 2 389.86 431.76 21.53 o -1 9 2 43.62 29.25 11.29 o 0 9 2 347.18 390.53 20.87 o 1 9 2 510.26 569.84 24.16 o 2 9 2 12.82 17.41 9.58 o -7 1 3 1175.20 1252.66 30.50 o -6 1 3 1893.50 1981.74 29.54 o -5 1 3 685.10 688.83 12.49 o -4 1 3 587.59 575.67 14.45 o -3 1 3 5211.07 5015.74 32.63 o -2 1 3 1207.82 1068.49 8.89 o -1 1 3 153.73 118.05 3.23 o 0 1 3 8307.34 8597.02 55.22 o 1 1 3 7631.78 8081.26 52.45 o 2 1 3 4445.48 5003.63 38.67 o 3 1 3 5684.98 5916.82 46.61 o 4 1 3 2198.70 2270.13 27.72 o 5 1 3 952.29 964.41 15.85 o 6 1 3 240.92 268.09 11.72 o 7 1 3 1106.36 1150.49 44.39 o -7 2 3 436.99 436.50 19.11 o -6 2 3 335.23 334.99 14.92 o -5 2 3 53.53 52.43 5.98 o -4 2 3 1019.66 1088.69 14.70 o -3 2 3 252.96 292.01 5.37 o -2 2 3 3877.33 4288.66 31.04 o -1 2 3 2466.52 2673.19 28.77 o 0 2 3 178.24 159.34 4.38 o 1 2 3 153.82 160.94 6.45 o 2 2 3 2833.66 3138.45 27.77 o 3 2 3 1162.31 1183.00 17.11 o 4 2 3 49.57 50.19 5.16 o 5 2 3 60.98 63.25 6.32 o 6 2 3 41.12 43.27 6.91 o -7 3 3 224.50 204.84 11.89 o -6 3 3 114.69 143.17 9.34 o -5 3 3 22.83 22.47 5.33 o -4 3 3 2076.71 2075.13 27.91 o -3 3 3 5321.90 5271.30 52.48 o -2 3 3 7746.94 7913.23 54.71 o -1 3 3 700.65 662.53 13.11 o 0 3 3 1619.36 1369.25 15.00 o 1 3 3 4495.36 4146.84 40.02 o 2 3 3 296.58 284.56 6.11 o 3 3 3 2264.78 2191.76 27.09 o 4 3 3 1490.75 1460.73 22.26 o 5 3 3 343.55 320.46 11.42 o 6 3 3 84.82 102.08 10.72 o -6 4 3 0.47 -3.41 6.46 o -5 4 3 142.19 130.23 8.65 o -4 4 3 523.29 491.74 13.34 o -3 4 3 52.94 67.98 5.79 o -2 4 3 9755.11 9719.69 85.43 o -1 4 3 4353.39 4354.18 44.23 o 0 4 3 2869.09 2915.35 27.89 o 1 4 3 2.60 7.80 2.55 o 2 4 3 288.36 249.02 12.69 o 3 4 3 521.49 526.37 12.86 o 4 4 3 155.20 135.98 7.83 o 5 4 3 402.85 383.81 22.21 o 6 4 3 723.14 710.62 23.31 o -6 5 3 731.94 703.91 18.52 o -5 5 3 271.18 263.55 11.93 o -4 5 3 332.51 329.86 12.25 o -3 5 3 1732.73 1641.44 25.67 o -2 5 3 453.82 402.14 10.47 o -1 5 3 1484.93 1467.28 27.93 o 0 5 3 3158.75 3096.59 63.62 o 1 5 3 1553.20 1448.18 27.52 o 2 5 3 1.01 4.44 3.86 o 3 5 3 1296.93 1254.94 24.50 o 4 5 3 431.74 420.02 13.30 o 5 5 3 264.02 269.39 15.72 o 6 5 3 180.33 150.08 18.90 o -6 6 3 54.06 57.29 10.70 o -5 6 3 527.06 541.51 17.40 o -4 6 3 797.41 747.07 19.05 o -3 6 3 693.74 668.38 67.27 o -2 6 3 271.17 277.91 14.13 o -1 6 3 512.03 493.44 17.51 o 0 6 3 383.33 347.66 15.34 o 1 6 3 379.92 367.67 12.59 o 2 6 3 1953.96 1909.89 29.44 o 3 6 3 11.05 15.03 5.45 o 4 6 3 58.57 59.45 7.52 o 5 6 3 602.05 600.74 37.77 o -5 7 3 19.95 14.64 8.38 o -4 7 3 193.73 198.65 14.24 o -3 7 3 137.92 150.85 12.58 o -2 7 3 12.15 8.17 6.86 o -1 7 3 73.24 87.21 10.76 o 0 7 3 529.52 559.65 20.43 o 1 7 3 456.69 487.92 19.51 o 2 7 3 28.79 24.46 6.49 o 3 7 3 422.64 414.68 17.79 o 4 7 3 147.67 154.19 11.00 o -4 8 3 331.67 356.84 19.42 o -3 8 3 44.92 26.11 9.34 o -2 8 3 1238.09 1288.14 33.10 o -1 8 3 743.42 776.87 25.64 o 0 8 3 44.39 51.54 10.46 o 1 8 3 959.62 982.51 28.60 o 2 8 3 2439.99 2515.83 48.14 o 3 8 3 642.11 712.65 28.93 o -2 9 3 27.08 32.40 10.16 o -1 9 3 0.09 9.12 8.98 o 0 9 3 16.93 26.63 10.49 o 1 9 3 4.12 -7.18 8.43 o 2 9 3 4.05 6.99 9.54 o -7 0 4 336.91 335.33 23.82 o -6 0 4 635.93 697.27 29.39 o -5 0 4 5894.68 5982.39 86.84 o -4 0 4 919.32 882.26 23.12 o -3 0 4 803.61 1030.57 13.66 o -2 0 4 764.44 724.13 9.71 o -1 0 4 17125.35 17606.30 173.25 o 0 0 4 3222.10 3449.56 54.13 o 1 0 4 1169.39 1122.78 14.26 o 2 0 4 1934.04 1899.50 23.86 o 3 0 4 40.36 59.09 5.26 o 4 0 4 1191.39 1201.54 17.72 o 5 0 4 953.06 1009.16 22.88 o 6 0 4 523.97 542.04 28.55 o -7 1 4 3.46 7.75 7.58 o -6 1 4 42.02 54.65 8.63 o -5 1 4 20.62 19.01 4.73 o -4 1 4 4.91 1.18 1.81 o -3 1 4 449.98 554.90 6.64 o -2 1 4 2029.13 2017.78 16.50 o -1 1 4 537.98 589.76 7.31 o 0 1 4 1393.38 1575.78 12.37 o 1 1 4 495.47 527.59 9.35 o 2 1 4 2199.47 2618.74 23.78 o 3 1 4 865.85 1027.92 11.23 o 4 1 4 719.93 754.08 20.73 o 5 1 4 62.01 65.19 5.50 o 6 1 4 200.77 208.88 13.79 o -7 2 4 86.98 90.88 12.14 o -6 2 4 128.79 141.28 11.09 o -5 2 4 2795.24 2760.11 34.79 o -4 2 4 90.05 77.19 5.77 o -3 2 4 1901.70 1827.31 16.65 o -2 2 4 2627.36 2479.88 22.93 o -1 2 4 11784.45 11630.27 75.59 o 0 2 4 329.88 360.06 7.12 o 1 2 4 1536.92 1396.88 14.35 o 2 2 4 10820.28 10847.63 97.98 o 3 2 4 2892.07 2977.10 32.38 o 4 2 4 1356.75 1288.54 19.77 o 5 2 4 1966.95 1967.42 23.97 o 6 2 4 494.51 515.43 20.11 o -7 3 4 372.09 349.73 17.71 o -6 3 4 72.22 79.48 7.95 o -5 3 4 51.15 41.63 6.44 o -4 3 4 588.09 653.87 14.58 o -3 3 4 950.35 1024.53 11.92 o -2 3 4 425.82 457.17 9.51 o -1 3 4 48.92 26.57 2.55 o 0 3 4 1344.07 1333.87 15.95 o 1 3 4 1023.53 1008.57 12.50 o 2 3 4 100.89 145.71 4.92 o 3 3 4 8.90 15.07 3.63 o 4 3 4 41.14 34.02 7.11 o 5 3 4 16.98 9.40 4.97 o 6 3 4 16.97 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