#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/62/2206259.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_2206259_Fobs loop_ _publ_author_name 'Zhang, Hui' 'Fang, Liang' 'Yuan, Runzhang' _publ_section_title ; Diaquatetraimidazolecobalt(II) dibromide ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1389 _journal_page_last m1390 _journal_volume 61 _journal_year 2005 _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 109.869 _cell_angle_gamma 90.000 _cell_length_a 12.6213 _cell_length_b 11.2582 _cell_length_c 14.2908 _exptl_crystal_F_000 1044.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file om6244Isup2.hkl _[local]_cod_data_source_block I 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 2 0 0 3501.84 3483.54 65.93 o 4 0 0 993.03 912.77 26.65 o 6 0 0 51806.86 50352.49 907.77 o 8 0 0 11630.37 11774.38 225.63 o 10 0 0 985.54 974.53 64.07 o 12 0 0 5194.88 5052.75 195.42 o 14 0 0 3079.02 2999.03 122.53 o 1 1 0 252.35 297.67 6.24 o 3 1 0 20023.74 20147.87 275.92 o 5 1 0 10306.92 10373.01 137.53 o 7 1 0 5310.23 5639.18 81.20 o 9 1 0 336.22 296.82 18.34 o 11 1 0 5455.63 5395.03 84.34 o 13 1 0 718.22 629.06 42.50 o 15 1 0 348.68 403.70 48.18 o 0 2 0 34809.45 33711.15 668.21 o 2 2 0 41230.60 39210.34 497.87 o 4 2 0 15087.70 15542.41 215.13 o 6 2 0 35459.59 36381.68 466.27 o 8 2 0 4940.50 4927.21 74.31 o 10 2 0 4.12 1.05 14.61 o 12 2 0 6304.85 6280.74 122.42 o 14 2 0 500.56 554.84 40.72 o 1 3 0 66328.47 63399.55 941.03 o 3 3 0 7694.02 7759.03 103.42 o 5 3 0 27788.96 27721.71 356.64 o 7 3 0 9946.94 10042.98 137.19 o 9 3 0 1760.40 1735.47 39.20 o 11 3 0 4092.77 4143.48 81.99 o 13 3 0 153.27 195.47 26.18 o 15 3 0 1449.97 1383.12 91.00 o 0 4 0 10712.17 11311.75 208.94 o 2 4 0 28005.29 28354.43 362.48 o 4 4 0 51681.02 51634.45 656.99 o 6 4 0 105.33 143.62 11.85 o 8 4 0 3285.77 3372.55 55.74 o 10 4 0 12540.57 12400.43 200.09 o 12 4 0 288.26 285.72 26.40 o 14 4 0 127.01 116.66 41.08 o 1 5 0 45.78 104.20 25.11 o 3 5 0 1434.52 1590.59 29.55 o 5 5 0 1711.46 1693.14 31.91 o 7 5 0 1255.62 1315.82 35.57 o 9 5 0 1175.76 1151.85 38.77 o 11 5 0 163.79 155.73 27.34 o 13 5 0 224.37 269.32 38.76 o 0 6 0 7922.56 7888.24 151.77 o 2 6 0 24816.62 25164.32 344.89 o 4 6 0 24803.06 25286.37 351.44 o 6 6 0 5246.10 5209.41 77.61 o 8 6 0 731.65 790.59 31.86 o 10 6 0 9859.43 10057.09 210.50 o 12 6 0 474.20 522.21 44.26 o 14 6 0 151.52 143.56 38.43 o 1 7 0 7717.43 7551.66 105.07 o 3 7 0 22.88 32.32 11.17 o 5 7 0 10093.21 9904.68 136.61 o 7 7 0 5194.63 5097.06 78.09 o 9 7 0 46.78 40.61 28.08 o 11 7 0 3203.00 3077.60 105.41 o 13 7 0 142.84 118.07 38.54 o 0 8 0 7689.34 8040.65 159.14 o 2 8 0 3477.54 3321.96 54.13 o 4 8 0 39.50 52.03 16.41 o 6 8 0 95.61 74.24 17.58 o 8 8 0 2042.64 1993.99 96.29 o 10 8 0 340.40 409.96 41.73 o 12 8 0 55.55 92.72 35.37 o 1 9 0 4913.26 4958.16 75.71 o 3 9 0 383.51 328.99 18.39 o 5 9 0 14032.98 13702.43 218.83 o 7 9 0 1637.05 1657.84 85.89 o 9 9 0 2346.68 2265.00 77.56 o 11 9 0 2052.44 2190.93 79.69 o 0 10 0 15762.83 15678.71 299.29 o 2 10 0 2073.48 1932.70 40.28 o 4 10 0 56.70 84.41 21.82 o 6 10 0 10006.25 9983.78 209.63 o 8 10 0 49.09 59.94 32.26 o 10 10 0 535.68 599.97 49.17 o 1 11 0 307.52 291.16 22.11 o 3 11 0 273.87 217.47 25.58 o 5 11 0 628.94 591.52 35.37 o 7 11 0 62.78 16.45 29.87 o 9 11 0 1.28 31.83 33.45 o 0 12 0 3774.77 3835.72 138.09 o 2 12 0 234.28 263.15 25.88 o 4 12 0 294.60 281.67 25.77 o 6 12 0 5795.96 5581.10 169.62 o 8 12 0 128.65 154.51 38.60 o 1 13 0 2918.53 2902.59 83.49 o 3 13 0 178.76 214.64 30.94 o 5 13 0 3418.86 3494.31 100.38 o 7 13 0 1595.98 1828.70 76.91 o 0 14 0 785.61 822.56 65.23 o 2 14 0 1544.09 1600.20 61.85 o 4 14 0 673.24 738.78 72.51 o -15 1 1 1698.32 1883.34 88.64 o -13 1 1 1223.71 1178.53 45.33 o -11 1 1 3044.02 2942.23 58.26 o -9 1 1 14868.49 15288.29 204.80 o -7 1 1 2752.64 2683.48 44.02 o -5 1 1 9344.49 9804.00 129.80 o -3 1 1 56109.83 55250.30 698.34 o -1 1 1 1692.15 1649.04 22.63 o 1 1 1 10151.14 10828.64 132.94 o 3 1 1 50580.66 50016.07 681.14 o 5 1 1 3823.80 4238.23 61.23 o 7 1 1 3962.05 4176.78 63.65 o 9 1 1 25614.88 25894.86 339.16 o 11 1 1 19.03 25.92 18.18 o 13 1 1 72.69 89.79 28.99 o 15 1 1 2690.29 3039.54 91.07 o -14 2 1 3001.67 3123.83 79.69 o -12 2 1 3170.11 3189.70 63.64 o -10 2 1 12.47 -13.25 14.42 o -8 2 1 10758.57 10703.51 145.95 o -6 2 1 14677.35 15000.75 209.36 o -4 2 1 1303.00 1341.57 23.37 o -2 2 1 89775.26 81185.87 1241.43 o 0 2 1 577.42 625.92 11.76 o 2 2 1 128.25 136.35 8.43 o 4 2 1 32048.56 32396.97 440.56 o 6 2 1 281.69 228.25 13.20 o 8 2 1 11866.14 12346.80 167.86 o 10 2 1 7709.55 7657.20 119.77 o 12 2 1 749.75 806.43 35.47 o 14 2 1 1020.99 1060.48 66.63 o -15 3 1 113.76 106.76 38.89 o -13 3 1 2359.32 2442.62 60.26 o -11 3 1 2386.79 2396.21 51.85 o -9 3 1 840.38 812.99 24.48 o -7 3 1 1171.78 999.42 23.98 o -5 3 1 9198.24 9602.31 128.46 o -3 3 1 599.91 659.74 14.37 o -1 3 1 1996.95 2096.79 33.25 o 1 3 1 13219.23 13941.79 180.66 o 3 3 1 27033.54 27466.18 351.57 o 5 3 1 29879.89 31236.64 401.40 o 7 3 1 708.97 596.31 19.91 o 9 3 1 345.87 368.84 19.67 o 11 3 1 2194.38 2098.07 53.21 o 13 3 1 833.36 880.41 40.45 o 15 3 1 60.23 140.92 55.21 o -14 4 1 913.88 1040.11 53.91 o -12 4 1 3548.55 3632.52 95.68 o -10 4 1 540.42 541.25 25.14 o -8 4 1 7453.41 7528.69 114.46 o -6 4 1 248.43 171.11 11.66 o -4 4 1 1815.94 1764.17 31.75 o -2 4 1 49913.84 50038.46 634.54 o 0 4 1 2988.28 2960.05 43.20 o 2 4 1 3828.86 3785.72 56.56 o 4 4 1 36659.84 37433.52 478.90 o 6 4 1 473.26 388.36 15.64 o 8 4 1 971.88 903.74 25.67 o 10 4 1 4250.83 4240.47 82.99 o 12 4 1 485.54 458.14 33.30 o 14 4 1 808.57 831.85 58.40 o -15 5 1 0.62 53.83 41.40 o -13 5 1 6181.34 6129.20 145.46 o -11 5 1 262.34 255.54 39.71 o -9 5 1 3820.10 3765.34 70.09 o -7 5 1 34336.45 34508.90 445.26 o -5 5 1 108.66 109.14 10.26 o -3 5 1 593.18 545.05 17.17 o -1 5 1 32838.82 31846.88 407.05 o 1 5 1 6661.77 6563.79 89.62 o 3 5 1 1190.74 1059.68 29.32 o 5 5 1 30964.65 30404.80 392.38 o 7 5 1 11388.93 11598.18 158.47 o 9 5 1 3558.13 3520.06 64.74 o 11 5 1 5899.78 5869.73 120.87 o 13 5 1 3221.87 3272.69 95.70 o -14 6 1 511.39 574.05 56.44 o -12 6 1 522.13 439.47 40.97 o -10 6 1 2.76 -0.81 23.21 o -8 6 1 355.85 345.39 19.30 o -6 6 1 436.54 461.49 17.35 o -4 6 1 5252.41 5707.27 81.66 o -2 6 1 2333.13 2421.25 39.75 o 0 6 1 2748.17 2959.53 46.09 o 2 6 1 2345.70 2469.48 40.57 o 4 6 1 526.24 502.90 16.94 o 6 6 1 6201.94 6556.82 94.73 o 8 6 1 2482.07 2368.32 48.68 o 10 6 1 23.82 33.04 29.14 o 12 6 1 16.89 36.15 31.11 o 14 6 1 194.76 200.84 38.85 o -13 7 1 2019.25 1997.36 84.81 o -11 7 1 1202.75 1148.38 56.09 o -9 7 1 57.64 45.05 22.18 o -7 7 1 9858.52 9612.83 145.27 o -5 7 1 1146.58 1232.77 31.04 o -3 7 1 1212.56 1197.44 38.67 o -1 7 1 34195.43 35236.86 452.77 o 1 7 1 8478.17 8145.40 112.53 o 3 7 1 6901.38 7098.97 100.50 o 5 7 1 8452.69 8649.48 128.03 o 7 7 1 8416.32 8347.85 139.05 o 9 7 1 246.55 197.23 33.13 o 11 7 1 1851.44 1684.58 66.08 o 13 7 1 2255.89 2287.97 101.45 o -12 8 1 2927.91 2935.99 92.60 o -10 8 1 61.28 88.71 32.59 o -8 8 1 9138.80 8868.16 190.24 o -6 8 1 7356.00 7335.80 115.11 o -4 8 1 2392.83 2265.71 48.26 o -2 8 1 13948.16 13624.51 183.04 o 0 8 1 11527.99 11521.12 156.03 o 2 8 1 10402.15 10651.40 145.78 o 4 8 1 8424.34 8493.81 120.10 o 6 8 1 14.26 17.19 15.63 o 8 8 1 5607.13 5608.04 147.59 o 10 8 1 2337.62 2224.62 77.34 o 12 8 1 20.95 10.76 34.20 o -11 9 1 350.33 317.36 41.20 o -9 9 1 3043.76 3039.40 89.59 o -7 9 1 27.85 -0.72 20.83 o -5 9 1 384.34 381.37 21.95 o -3 9 1 3896.93 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776.06 845.95 35.65 o -2 12 1 1082.43 1105.00 41.95 o 0 12 1 2077.90 1997.16 59.10 o 2 12 1 1534.50 1596.31 52.73 o 4 12 1 1034.88 1140.58 47.28 o 6 12 1 84.84 101.48 34.78 o 8 12 1 416.03 468.97 53.52 o -7 13 1 51.84 61.48 34.80 o -5 13 1 1466.36 1572.25 73.02 o -3 13 1 2867.46 2882.11 101.46 o -1 13 1 25.01 41.05 26.75 o 1 13 1 486.62 454.55 46.16 o 3 13 1 2799.94 3025.62 87.92 o 5 13 1 440.53 362.30 41.05 o 7 13 1 13.05 17.04 33.34 o -6 14 1 1539.96 1583.79 156.09 o -4 14 1 1273.65 1274.62 88.02 o -2 14 1 3515.89 3644.81 99.61 o 0 14 1 1676.14 1695.22 70.03 o 2 14 1 2822.68 2809.68 97.53 o 4 14 1 1959.10 2039.11 111.43 o -16 0 2 15.06 -42.29 50.68 o -14 0 2 8123.62 8224.17 206.26 o -12 0 2 15.08 25.90 28.99 o -10 0 2 1070.21 1020.50 40.10 o -8 0 2 45916.05 46826.25 846.84 o -6 0 2 13938.10 14255.53 263.78 o -4 0 2 86756.22 83842.00 1496.52 o -2 0 2 21156.34 23084.43 414.82 o 0 0 2 51206.57 49690.16 1032.60 o 2 0 2 97356.27 87812.23 1827.49 o 4 0 2 197.76 177.53 14.14 o 6 0 2 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20.02 o 10 2 2 812.29 775.55 29.30 o 12 2 2 2985.11 3078.30 75.38 o 14 2 2 98.60 114.89 58.40 o -15 3 2 1945.03 2164.63 75.98 o -13 3 2 1518.87 1415.05 57.20 o -11 3 2 2356.44 2387.78 83.43 o -9 3 2 18162.77 18567.74 246.12 o -7 3 2 4092.97 4187.70 66.99 o -5 3 2 28641.88 29003.64 371.88 o -3 3 2 28039.95 28033.99 336.74 o -1 3 2 775.44 636.01 14.93 o 1 3 2 48002.44 47446.44 602.42 o 3 3 2 13419.21 13575.73 177.41 o 5 3 2 6819.00 6648.75 93.06 o 7 3 2 14827.78 15215.50 203.67 o 9 3 2 1143.49 1089.90 32.38 o 11 3 2 826.21 887.38 45.50 o 13 3 2 1894.91 1924.20 68.05 o -14 4 2 54.53 60.66 31.65 o -12 4 2 3022.01 3061.12 108.11 o -10 4 2 10033.21 10027.15 216.38 o -8 4 2 2176.45 2262.37 41.08 o -6 4 2 398.94 499.77 15.70 o -4 4 2 48968.25 49002.00 622.83 o -2 4 2 52.08 74.67 8.24 o 0 4 2 1973.98 2044.07 32.25 o 2 4 2 49334.05 49714.69 632.10 o 4 4 2 1190.61 1106.00 29.50 o 6 4 2 2091.12 1974.95 55.50 o 8 4 2 4978.57 4921.56 82.29 o 10 4 2 2212.35 2201.83 49.42 o 12 4 2 10.64 -10.00 24.35 o 14 4 2 2151.96 2208.47 129.36 o -15 5 2 275.41 286.56 51.72 o -13 5 2 212.47 182.15 29.72 o -11 5 2 451.58 441.47 27.70 o -9 5 2 29.35 91.00 20.24 o -7 5 2 22.32 44.06 11.95 o -5 5 2 174.41 175.46 10.38 o -3 5 2 2379.07 2426.46 40.26 o -1 5 2 202.13 244.85 12.20 o 1 5 2 2973.14 3377.70 53.93 o 3 5 2 434.97 369.24 13.33 o 5 5 2 432.80 442.66 15.91 o 7 5 2 1571.07 1668.17 48.38 o 9 5 2 357.46 310.09 27.54 o 11 5 2 1319.48 1377.39 70.43 o 13 5 2 94.43 76.35 58.47 o -14 6 2 536.10 585.59 47.73 o -12 6 2 1075.41 1010.69 44.70 o -10 6 2 12161.51 12139.92 199.06 o -8 6 2 1396.76 1341.15 39.00 o -6 6 2 577.05 549.01 17.61 o -4 6 2 43454.98 43444.14 555.51 o -2 6 2 1930.10 2051.04 35.38 o 0 6 2 3705.43 3948.46 58.70 o 2 6 2 41387.59 41854.32 535.21 o 4 6 2 2105.31 1923.73 40.39 o 6 6 2 890.98 868.68 29.90 o 8 6 2 16204.72 16231.13 254.03 o 10 6 2 3160.85 3010.25 75.66 o 12 6 2 338.87 401.57 41.08 o -13 7 2 380.34 468.52 44.31 o -11 7 2 2157.63 2062.05 71.83 o -9 7 2 6722.81 6438.00 115.81 o -7 7 2 27.37 11.21 18.22 o -5 7 2 7334.71 7374.87 104.67 o -3 7 2 7556.38 7436.99 142.35 o -1 7 2 314.47 323.67 15.45 o 1 7 2 8205.51 7972.66 110.75 o 3 7 2 6177.33 6218.34 94.51 o 5 7 2 336.63 387.59 19.12 o 7 7 2 5750.86 5473.95 126.94 o 9 7 2 1816.56 1729.87 63.98 o 11 7 2 345.22 330.38 39.73 o 13 7 2 1125.25 1250.40 63.36 o -12 8 2 180.71 243.54 56.73 o -10 8 2 1930.84 1953.80 70.51 o -8 8 2 3319.42 3168.25 68.15 o -6 8 2 1269.85 1266.19 33.48 o -4 8 2 571.43 546.46 22.67 o -2 8 2 3155.22 3036.64 74.50 o 0 8 2 5407.91 5273.56 82.76 o 2 8 2 2280.18 2163.75 40.42 o 4 8 2 899.91 919.20 28.61 o 6 8 2 4485.53 4192.95 80.57 o 8 8 2 6637.28 6526.42 149.96 o 10 8 2 1775.64 1779.02 100.43 o 12 8 2 84.04 91.43 35.82 o -13 9 2 334.89 359.91 45.81 o -11 9 2 967.50 1005.15 56.35 o -9 9 2 4188.02 4089.32 180.45 o -7 9 2 1617.18 1725.22 46.89 o -5 9 2 2947.21 2962.87 58.98 o -3 9 2 14113.77 14230.24 207.56 o -1 9 2 4.69 25.64 14.14 o 1 9 2 13858.16 13928.58 217.09 o 3 9 2 2573.03 2640.18 52.06 o 5 9 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