#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209195.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_2209195_Fobs loop_ _publ_author_name 'Zhang, Bing-Yu' 'Liu, Jia-Geng' 'Xu, Duan-Jun' _publ_section_title ; Diaquabis(3-hydroxybenzoato-\kO)bis(5-nitro-1H-benzimidazole-\kN^3^)cobalt(II) bis(5-nitro-1H-benzimidazole) dihydrate ; _journal_coeditor_code HB2060 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1384 _journal_page_last m1386 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.787 _cell_angle_gamma 90.000 _cell_length_a 26.5356 _cell_length_b 9.5472 _cell_length_c 18.0258 _exptl_crystal_F_000 2180.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hb2060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zby-4 C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 915.93 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 4235.99 4767.54 73.25 o 6 0 0 13872.10 14243.03 189.97 o 8 0 0 273267.34 254687.44 4654.98 o 10 0 0 7348.65 7687.09 133.75 o 12 0 0 63.54 245.92 33.84 o 14 0 0 420.21 641.97 49.45 o 16 0 0 7468.09 7850.24 147.95 o 18 0 0 8369.53 8812.05 153.52 o 20 0 0 7216.40 7215.81 182.75 o 22 0 0 4605.80 4475.17 142.61 o 24 0 0 303.44 356.40 55.35 o 26 0 0 2431.05 2336.97 225.46 o 28 0 0 84.46 119.17 56.93 o 30 0 0 411.66 391.46 70.27 o 32 0 0 715.77 939.08 119.79 o 3 1 0 20623.62 19034.80 217.54 o 5 1 0 17004.90 17389.37 160.97 o 7 1 0 12.88 26.29 24.10 o 9 1 0 613.37 576.56 26.91 o 11 1 0 7805.79 7789.35 101.72 o 13 1 0 4127.68 3785.43 57.75 o 15 1 0 1276.81 1315.36 35.93 o 17 1 0 477.52 405.46 30.57 o 19 1 0 5051.62 4962.90 90.63 o 21 1 0 1218.58 1166.55 44.32 o 23 1 0 2866.19 2932.06 74.55 o 25 1 0 317.31 294.79 53.49 o 27 1 0 179.18 264.37 51.40 o 29 1 0 190.36 214.84 45.06 o 31 1 0 1018.32 1067.64 84.98 o 0 2 0 30684.28 28431.65 368.74 o 2 2 0 13601.77 13554.60 128.38 o 4 2 0 27908.14 26876.62 326.52 o 6 2 0 330.47 422.79 25.30 o 8 2 0 7769.17 7703.87 78.39 o 10 2 0 3278.15 3753.31 44.11 o 12 2 0 256.46 272.09 26.72 o 14 2 0 938.45 963.08 39.61 o 16 2 0 1091.83 1030.09 38.05 o 18 2 0 3744.37 3823.74 68.41 o 20 2 0 643.31 696.73 42.25 o 22 2 0 2770.71 2713.22 66.23 o 24 2 0 27.33 63.79 34.24 o 26 2 0 54.74 102.13 52.52 o 28 2 0 1319.68 1417.99 59.59 o 30 2 0 776.38 872.40 80.90 o 32 2 0 188.65 175.32 50.36 o 1 3 0 8173.60 7334.04 74.00 o 3 3 0 10.85 18.47 15.76 o 5 3 0 17604.73 17703.81 151.14 o 7 3 0 6204.79 6369.37 58.43 o 9 3 0 5624.66 6258.68 88.86 o 11 3 0 3294.87 3595.27 48.39 o 13 3 0 5215.09 5478.74 67.45 o 15 3 0 163.99 197.69 18.40 o 17 3 0 2667.40 2588.53 44.98 o 19 3 0 316.15 321.99 21.77 o 21 3 0 1359.84 1423.83 33.71 o 23 3 0 245.99 225.85 27.72 o 25 3 0 1330.95 1316.26 38.12 o 27 3 0 563.99 584.51 36.98 o 29 3 0 1070.91 980.40 46.74 o 31 3 0 746.07 837.40 71.29 o 0 4 0 45150.19 47146.20 553.72 o 2 4 0 6058.22 6439.93 65.22 o 4 4 0 16.33 51.86 17.27 o 6 4 0 5525.18 5637.61 59.62 o 8 4 0 18206.78 18804.25 161.21 o 10 4 0 4080.40 3798.82 55.83 o 12 4 0 3822.79 3778.40 52.15 o 14 4 0 338.98 276.81 19.75 o 16 4 0 151.52 131.48 17.17 o 18 4 0 110.32 87.63 24.51 o 20 4 0 53.56 35.09 17.64 o 22 4 0 200.37 172.43 21.39 o 24 4 0 581.44 529.21 51.87 o 26 4 0 104.81 95.23 20.67 o 28 4 0 907.70 828.34 65.68 o 30 4 0 68.74 98.42 54.02 o 1 5 0 5443.50 5346.06 57.23 o 3 5 0 18195.22 19906.84 182.33 o 5 5 0 659.37 789.62 26.64 o 7 5 0 2573.58 2759.18 46.27 o 9 5 0 586.04 594.84 19.52 o 11 5 0 3559.55 3564.93 53.52 o 13 5 0 4646.01 4614.08 57.56 o 15 5 0 1720.87 1684.72 53.22 o 17 5 0 213.99 195.54 19.56 o 19 5 0 150.94 166.96 26.77 o 21 5 0 997.43 915.34 35.14 o 23 5 0 5.45 4.78 16.11 o 25 5 0 0.73 13.19 16.68 o 27 5 0 24.81 9.19 58.59 o 29 5 0 38.77 129.15 60.58 o 0 6 0 1356.13 1282.82 53.05 o 2 6 0 3564.97 3886.96 44.59 o 4 6 0 195.69 232.33 23.09 o 6 6 0 36.90 42.23 19.30 o 8 6 0 132.80 124.06 20.23 o 10 6 0 2297.17 2482.61 46.16 o 12 6 0 88.51 88.72 18.84 o 14 6 0 1200.24 1196.94 29.44 o 16 6 0 280.31 365.95 21.45 o 18 6 0 233.88 226.02 26.02 o 20 6 0 49.31 35.40 16.71 o 22 6 0 13.72 47.09 17.04 o 24 6 0 66.74 18.04 30.33 o 26 6 0 49.00 49.36 59.44 o 28 6 0 59.00 23.35 53.57 o 1 7 0 454.51 527.27 27.83 o 3 7 0 2.61 10.62 17.67 o 5 7 0 484.63 524.51 25.39 o 7 7 0 9.25 4.50 20.64 o 9 7 0 286.86 275.00 30.78 o 11 7 0 1253.57 1289.75 36.46 o 13 7 0 3326.76 3033.44 49.33 o 15 7 0 792.81 790.67 45.13 o 17 7 0 242.07 167.78 37.59 o 19 7 0 96.97 135.54 41.86 o 21 7 0 496.89 585.83 48.85 o 23 7 0 494.13 524.28 52.53 o 25 7 0 0.27 13.53 55.44 o 27 7 0 7.00 4.27 54.24 o 0 8 0 8384.70 8160.68 128.96 o 2 8 0 1382.96 1475.91 39.21 o 4 8 0 1204.30 1115.54 37.13 o 6 8 0 3024.68 2826.04 57.78 o 8 8 0 648.33 598.74 43.06 o 10 8 0 15.43 47.10 25.03 o 12 8 0 86.53 61.28 21.62 o 14 8 0 3528.95 3385.70 72.60 o 16 8 0 1026.44 983.08 51.96 o 18 8 0 151.92 129.44 36.96 o 20 8 0 45.65 83.72 42.60 o 22 8 0 1175.71 1178.99 60.81 o 24 8 0 485.11 470.74 59.43 o 1 9 0 1564.98 1462.06 41.62 o 3 9 0 92.83 106.54 33.99 o 5 9 0 2053.55 1841.70 58.43 o 7 9 0 99.67 79.05 30.11 o 9 9 0 25.47 23.69 25.34 o 11 9 0 162.75 186.00 27.77 o 13 9 0 252.48 294.22 34.86 o 15 9 0 513.66 529.36 42.42 o 17 9 0 6.69 -15.68 44.04 o 19 9 0 38.23 13.46 34.50 o 21 9 0 333.32 254.89 49.94 o 0 10 0 500.68 485.53 49.54 o 2 10 0 1433.29 1508.81 44.93 o 4 10 0 142.84 134.22 34.39 o 6 10 0 438.09 451.87 42.09 o 8 10 0 280.29 368.59 34.89 o 10 10 0 212.58 245.13 36.82 o 12 10 0 235.52 242.97 52.70 o 14 10 0 66.94 49.39 24.78 o 16 10 0 105.94 138.56 46.76 o 18 10 0 11.68 10.06 40.22 o 1 11 0 227.59 271.84 33.74 o 3 11 0 2204.56 2201.12 61.76 o 5 11 0 1089.52 1060.49 54.67 o 7 11 0 291.67 241.51 49.25 o 9 11 0 982.86 1090.73 57.22 o 11 11 0 3.86 0.66 26.86 o 13 11 0 125.23 112.24 29.69 o 15 11 0 53.44 55.24 42.29 o 0 12 0 848.62 1007.53 68.79 o 2 12 0 411.07 444.48 42.12 o 4 12 0 439.20 428.76 49.85 o 6 12 0 426.83 389.31 47.42 o 8 12 0 301.72 246.51 47.83 o -33 1 1 59.68 66.36 52.68 o -31 1 1 6.62 -4.57 41.29 o -29 1 1 369.11 411.98 59.49 o -27 1 1 1034.42 1117.04 54.00 o -25 1 1 40.16 42.71 38.34 o -23 1 1 669.14 747.36 52.22 o -21 1 1 262.67 307.41 38.53 o -19 1 1 367.66 408.94 33.95 o -17 1 1 74.75 70.85 28.69 o -15 1 1 63.04 85.99 23.78 o -13 1 1 1048.93 1106.49 35.21 o -11 1 1 1158.77 1105.60 38.31 o -9 1 1 4011.95 3922.48 68.92 o -7 1 1 16514.64 18269.68 181.05 o -5 1 1 6676.87 7239.44 88.22 o -3 1 1 1165.77 1133.41 27.68 o 3 1 1 5759.06 5250.18 44.13 o 5 1 1 2293.15 2381.69 39.50 o 7 1 1 2705.00 2634.04 54.35 o 9 1 1 122.80 120.77 23.56 o 11 1 1 901.16 918.02 29.07 o 13 1 1 2977.02 3327.64 63.70 o 15 1 1 87.96 100.77 25.60 o 17 1 1 1687.59 1638.97 45.50 o 19 1 1 163.09 242.70 47.53 o 21 1 1 247.16 228.72 33.62 o 23 1 1 705.31 680.92 50.93 o 25 1 1 2.77 16.11 38.41 o 27 1 1 91.27 114.30 41.37 o 29 1 1 325.83 285.02 50.21 o 31 1 1 31.86 32.09 51.33 o -32 2 1 92.03 77.32 52.20 o -30 2 1 539.81 549.08 74.34 o -28 2 1 2.14 -37.90 43.19 o -26 2 1 11.09 1.36 31.90 o -24 2 1 1923.42 1965.74 63.14 o -22 2 1 71.59 60.07 32.45 o -20 2 1 43.60 35.41 31.28 o -18 2 1 641.43 794.45 49.22 o -16 2 1 2634.84 2682.67 53.32 o -14 2 1 3529.04 3662.82 58.89 o -12 2 1 3028.54 3315.08 77.66 o -10 2 1 307.10 287.48 20.38 o -8 2 1 1910.43 1907.10 36.92 o -6 2 1 21461.72 22310.50 181.63 o -4 2 1 14817.89 14448.20 139.16 o -2 2 1 8138.05 8158.20 87.32 o 0 2 1 4.27 40.06 14.12 o 2 2 1 37451.89 35511.19 270.85 o 4 2 1 3623.10 3536.90 43.42 o 6 2 1 1071.70 1081.49 27.44 o 8 2 1 9118.60 9060.61 110.27 o 10 2 1 1082.72 1076.93 31.88 o 12 2 1 794.51 853.63 31.39 o 14 2 1 61.79 73.22 30.17 o 16 2 1 1080.65 1044.47 38.61 o 18 2 1 1383.56 1392.77 44.85 o 20 2 1 22.39 21.85 38.42 o 22 2 1 2555.80 2496.75 69.45 o 24 2 1 187.59 148.67 39.98 o 26 2 1 28.69 38.21 35.83 o 28 2 1 242.13 222.61 48.20 o 30 2 1 25.09 11.29 38.40 o 32 2 1 307.17 245.26 35.93 o -31 3 1 1307.47 1357.92 115.62 o -29 3 1 380.12 312.63 57.86 o -27 3 1 642.02 607.21 36.14 o -25 3 1 45.89 94.71 20.83 o -23 3 1 187.43 183.37 19.91 o -21 3 1 306.95 293.73 20.83 o -19 3 1 600.24 630.72 38.67 o -17 3 1 1170.76 1060.43 25.85 o -15 3 1 798.61 704.81 20.69 o -13 3 1 11903.94 11482.30 120.26 o -11 3 1 14149.44 13914.24 144.98 o -9 3 1 14952.62 14298.77 141.54 o -7 3 1 259.96 379.00 18.64 o -5 3 1 29150.04 29262.96 282.95 o -3 3 1 30.71 102.76 18.48 o -1 3 1 374.72 194.65 20.07 o 1 3 1 178.52 336.23 20.65 o 3 3 1 6923.82 6362.14 56.37 o 5 3 1 6402.46 6687.56 62.36 o 7 3 1 30117.43 31103.84 271.20 o 9 3 1 9356.92 8966.30 99.92 o 11 3 1 11681.41 10818.67 111.89 o 13 3 1 1131.34 1094.99 32.84 o 15 3 1 38.16 74.78 20.42 o 17 3 1 253.50 236.61 21.09 o 19 3 1 4063.20 4234.06 59.11 o 21 3 1 7.32 0.07 23.87 o 23 3 1 4.18 -2.87 25.63 o 25 3 1 430.34 470.41 29.29 o 27 3 1 1.47 8.70 20.80 o 29 3 1 499.69 563.55 37.45 o 31 3 1 16.83 45.95 60.97 o -30 4 1 652.80 759.55 91.10 o -28 4 1 588.09 728.73 73.60 o -26 4 1 1424.22 1331.41 89.56 o -24 4 1 1262.25 1121.21 41.42 o -22 4 1 43.09 21.73 22.11 o -20 4 1 1260.04 1276.18 29.72 o -18 4 1 4.28 5.33 18.27 o -16 4 1 179.19 221.09 24.22 o -14 4 1 1552.51 1446.69 44.34 o -12 4 1 61.74 42.66 13.01 o -10 4 1 58.14 99.01 17.95 o -8 4 1 15351.67 17164.11 171.21 o -6 4 1 3236.53 3235.99 50.40 o -4 4 1 2460.13 2369.38 32.99 o -2 4 1 17028.43 18322.59 146.59 o 0 4 1 8543.85 8484.33 84.52 o 2 4 1 472.04 355.26 22.18 o 4 4 1 1225.62 1054.10 24.64 o 6 4 1 33668.02 35562.82 318.69 o 8 4 1 15796.93 15818.48 128.00 o 10 4 1 1094.88 882.88 27.58 o 12 4 1 5181.00 5179.39 63.68 o 14 4 1 524.43 521.01 40.46 o 16 4 1 9.41 8.15 22.29 o 18 4 1 203.45 150.49 20.96 o 20 4 1 49.75 39.77 26.48 o 22 4 1 643.82 653.98 40.14 o 24 4 1 64.50 63.17 32.94 o 26 4 1 285.46 312.08 37.28 o 28 4 1 706.78 650.40 63.09 o 30 4 1 194.54 234.21 68.25 o -29 5 1 507.10 615.18 75.91 o -27 5 1 420.05 406.45 63.35 o -25 5 1 878.16 704.60 91.76 o -23 5 1 230.27 219.89 58.39 o -21 5 1 1653.62 1677.55 50.26 o -19 5 1 1008.44 945.88 52.40 o -17 5 1 758.93 793.74 30.73 o -15 5 1 97.99 115.53 32.04 o -13 5 1 1680.05 1487.82 30.60 o -11 5 1 4405.37 4155.95 53.95 o -9 5 1 8189.20 7683.08 83.96 o -7 5 1 9792.61 10257.60 110.85 o -5 5 1 1690.95 1666.50 32.55 o -3 5 1 21042.52 22495.43 246.79 o -1 5 1 2213.16 2315.48 37.57 o 1 5 1 45.94 76.56 17.87 o 3 5 1 8995.80 8734.82 101.45 o 5 5 1 5164.11 6119.72 74.41 o 7 5 1 4861.76 4708.65 58.66 o 9 5 1 10923.79 10976.62 92.77 o 11 5 1 1199.27 1023.97 25.82 o 13 5 1 6194.98 6199.69 70.66 o 15 5 1 1900.38 1894.03 44.84 o 17 5 1 2753.37 2816.07 51.12 o 19 5 1 1957.05 1924.26 50.92 o 21 5 1 6.48 37.11 19.87 o 23 5 1 32.31 37.10 26.40 o 25 5 1 322.45 306.01 45.66 o 27 5 1 85.61 68.08 48.37 o 29 5 1 482.71 539.04 75.64 o -28 6 1 15.16 -4.31 46.40 o -26 6 1 3.44 -14.37 46.21 o -24 6 1 2889.22 2826.58 88.17 o -22 6 1 1630.68 1540.12 83.29 o -20 6 1 587.32 618.07 46.91 o -18 6 1 1708.68 1754.57 58.95 o -16 6 1 487.52 389.98 39.51 o -14 6 1 961.89 979.43 43.40 o -12 6 1 145.27 180.90 22.59 o -10 6 1 588.75 584.55 24.29 o -8 6 1 59.59 70.67 18.94 o -6 6 1 13193.43 12638.51 176.86 o -4 6 1 5381.88 5171.72 55.64 o -2 6 1 8851.26 8613.46 78.11 o 0 6 1 13076.98 12280.17 122.59 o 2 6 1 3702.89 3693.03 46.65 o 4 6 1 1984.46 1986.21 38.24 o 6 6 1 1293.32 1166.47 35.81 o 8 6 1 226.73 217.67 22.52 o 10 6 1 780.47 805.36 22.36 o 12 6 1 3700.04 3803.60 54.51 o 14 6 1 1871.61 1862.82 35.68 o 16 6 1 2517.32 2566.15 49.74 o 18 6 1 312.88 323.65 25.08 o 20 6 1 4292.12 3867.12 93.40 o 22 6 1 181.98 209.19 31.90 o 24 6 1 3.73 22.86 25.79 o 26 6 1 148.96 176.47 57.35 o 28 6 1 21.53 21.86 58.84 o -27 7 1 327.05 301.41 60.13 o -25 7 1 2399.00 2420.98 80.88 o -23 7 1 85.66 57.50 41.48 o -21 7 1 5092.98 4912.33 137.47 o -19 7 1 874.43 857.39 60.11 o -17 7 1 458.03 562.49 46.14 o -15 7 1 880.31 886.49 79.96 o -13 7 1 2720.42 2682.25 44.53 o -11 7 1 1165.76 1056.62 40.80 o -9 7 1 16.94 30.24 27.04 o -7 7 1 19.37 34.23 23.89 o -5 7 1 6683.42 6733.65 69.33 o -3 7 1 16780.80 16122.90 141.41 o -1 7 1 9945.11 9671.91 90.52 o 1 7 1 8046.40 8107.68 87.26 o 3 7 1 780.02 677.03 26.83 o 5 7 1 1011.68 1016.20 33.46 o 7 7 1 1047.51 977.91 37.84 o 9 7 1 3272.26 3145.40 53.33 o 11 7 1 5577.08 5456.38 94.51 o 13 7 1 447.41 479.86 37.12 o 15 7 1 316.36 210.01 65.52 o 17 7 1 2890.19 2600.43 49.68 o 19 7 1 355.63 426.76 26.73 o 21 7 1 308.94 270.53 40.52 o 23 7 1 280.00 269.33 42.34 o 25 7 1 195.11 254.79 49.91 o -24 8 1 35.25 18.64 37.93 o -22 8 1 558.04 583.21 61.64 o -20 8 1 488.65 462.05 58.75 o -18 8 1 649.96 610.04 50.42 o -16 8 1 3350.87 3304.21 105.82 o -14 8 1 1243.60 1293.63 39.98 o -12 8 1 188.72 181.72 24.74 o -10 8 1 1523.94 1433.31 41.49 o -8 8 1 69.53 177.44 65.85 o -6 8 1 903.58 935.92 35.79 o -4 8 1 23.82 46.90 22.42 o -2 8 1 6941.53 6508.90 78.63 o 0 8 1 991.84 996.15 38.68 o 2 8 1 1471.61 1346.51 40.57 o 4 8 1 9379.65 8760.32 141.80 o 6 8 1 421.69 406.19 53.48 o 8 8 1 1438.67 1376.37 60.68 o 10 8 1 2402.16 2197.05 59.26 o 12 8 1 36.48 50.51 22.23 o 14 8 1 104.77 98.81 31.59 o 16 8 1 1814.45 1730.52 62.60 o 18 8 1 175.03 149.98 44.55 o 20 8 1 1137.31 1099.21 58.87 o 22 8 1 534.96 595.64 47.65 o 24 8 1 276.17 411.01 60.27 o -23 9 1 187.92 411.63 148.51 o -21 9 1 13.87 -3.36 46.32 o -19 9 1 33.75 86.06 40.92 o -17 9 1 109.81 79.48 36.48 o -15 9 1 13.24 20.94 32.49 o -13 9 1 655.55 584.35 30.63 o -11 9 1 1000.87 951.09 34.51 o -9 9 1 1047.12 936.95 47.90 o -7 9 1 5285.48 4870.31 85.75 o -5 9 1 3152.33 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