#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228662.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_2228662_Fobs loop_ _publ_author_name 'Zhong, Kai-Long' 'Pan, Xian-Xiao' 'Cao, Guo-Qing' 'Chen, Lin' _publ_section_title ; Bis(2,2'-bipyridyl-\k^2^N,N')(sulfato-\k^2^O,O')cobalt(II) ethane-1,2-diol monosolvate ; _journal_coeditor_code BT5423 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m43 _journal_volume 67 _journal_year 2011 _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 122.160 _cell_angle_gamma 90.000 _cell_length_a 16.9160 _cell_length_b 11.9130 _cell_length_c 12.8700 _exptl_crystal_F_000 1091.78 _reflns_d_resolution_high 0.7703 _cod_data_source_file bt5423Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.38 _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 28890.88 27849.44 216.91 o 6 0 0 349.17 249.84 17.97 o 8 0 0 8368.50 7948.59 96.24 o 10 0 0 2108.48 2077.13 49.75 o 12 0 0 17745.12 19074.35 354.15 o 14 0 0 74.13 85.24 26.57 o 16 0 0 274.29 323.33 51.56 o 18 0 0 3012.89 2880.84 93.10 o 3 1 0 18327.41 18839.74 177.66 o 5 1 0 56.66 38.53 8.91 o 7 1 0 231.07 192.15 14.01 o 9 1 0 166.43 128.16 15.11 o 11 1 0 1482.34 1514.25 39.09 o 13 1 0 236.69 206.77 17.50 o 15 1 0 3652.93 3684.01 94.46 o 17 1 0 415.21 435.30 33.88 o 0 2 0 27433.46 22825.34 1034.26 o 2 2 0 437.99 373.60 20.22 o 4 2 0 1383.59 1343.09 18.95 o 6 2 0 231.87 208.74 21.34 o 8 2 0 2653.37 2452.49 33.29 o 10 2 0 4246.64 4174.40 52.60 o 12 2 0 2875.60 2972.34 60.10 o 14 2 0 258.12 269.21 19.52 o 16 2 0 134.47 57.40 17.36 o 18 2 0 98.38 79.01 34.40 o 1 3 0 1248.90 1274.90 34.45 o 3 3 0 73.51 44.86 9.86 o 5 3 0 39.76 66.51 11.90 o 7 3 0 1331.98 1333.70 23.79 o 9 3 0 1573.08 1608.57 28.30 o 11 3 0 480.51 471.62 22.73 o 13 3 0 606.09 601.57 37.61 o 15 3 0 752.12 741.09 44.93 o 17 3 0 16.81 60.16 49.31 o 0 4 0 678.86 657.07 28.37 o 2 4 0 718.95 696.95 17.80 o 4 4 0 4359.96 4380.53 33.89 o 6 4 0 864.70 735.70 15.84 o 8 4 0 1861.20 1705.92 64.57 o 10 4 0 233.79 199.17 14.80 o 12 4 0 0.14 15.35 12.72 o 14 4 0 43.44 45.10 11.22 o 16 4 0 164.09 196.02 51.59 o 1 5 0 3284.34 3000.31 37.40 o 3 5 0 4477.00 4401.50 51.83 o 5 5 0 5163.06 4924.48 46.82 o 7 5 0 7400.57 7260.71 61.08 o 9 5 0 4222.29 4396.72 35.32 o 11 5 0 1037.38 1023.13 38.24 o 13 5 0 801.18 789.78 22.25 o 15 5 0 548.52 494.74 64.65 o 17 5 0 287.25 350.87 57.46 o 0 6 0 4357.19 4411.67 61.58 o 2 6 0 7971.99 8350.44 62.19 o 4 6 0 12.84 51.27 12.89 o 6 6 0 4068.28 4323.18 42.26 o 8 6 0 1113.17 1092.06 73.22 o 10 6 0 4859.08 5095.58 168.84 o 12 6 0 1249.85 1354.70 90.89 o 14 6 0 114.15 208.45 59.33 o 16 6 0 5.18 67.27 55.53 o 1 7 0 340.00 307.11 18.79 o 3 7 0 3577.51 3698.67 52.91 o 5 7 0 3.89 13.14 10.18 o 7 7 0 343.14 297.85 21.04 o 9 7 0 740.81 665.89 79.01 o 11 7 0 930.44 856.58 74.87 o 13 7 0 1.50 39.78 46.34 o 15 7 0 831.92 816.18 76.53 o 0 8 0 18546.70 19453.96 215.13 o 2 8 0 4331.88 4189.76 61.10 o 4 8 0 3051.76 2923.46 43.91 o 6 8 0 4748.94 4732.65 80.33 o 8 8 0 3609.37 3898.21 132.54 o 10 8 0 1574.52 1816.29 102.91 o 12 8 0 2413.19 2497.03 155.27 o 14 8 0 137.21 237.11 55.46 o 1 9 0 47.22 37.72 17.66 o 3 9 0 342.35 356.88 25.64 o 5 9 0 923.18 987.57 82.33 o 7 9 0 1044.47 1022.15 24.74 o 9 9 0 35.11 24.04 45.03 o 11 9 0 97.04 179.44 64.37 o 13 9 0 7.10 -1.38 44.07 o 15 9 0 53.81 67.34 59.19 o 0 10 0 1267.48 1279.69 68.48 o 2 10 0 913.55 870.19 44.73 o 4 10 0 291.44 272.56 28.66 o 6 10 0 48.04 46.43 16.05 o 8 10 0 303.95 278.48 50.40 o 10 10 0 223.14 242.43 64.23 o 12 10 0 304.23 336.50 72.94 o 14 10 0 22.86 77.43 55.67 o 1 11 0 235.17 164.88 22.97 o 3 11 0 105.26 85.78 25.53 o 5 11 0 67.31 107.79 25.35 o 7 11 0 137.51 139.90 14.47 o 9 11 0 14.87 48.49 67.07 o 11 11 0 324.31 272.13 50.70 o 13 11 0 252.60 259.83 67.34 o 0 12 0 305.53 209.38 43.24 o 2 12 0 1121.03 1117.78 66.45 o 4 12 0 412.26 397.31 52.64 o 6 12 0 2.79 24.88 21.83 o 8 12 0 251.38 317.71 70.86 o 10 12 0 484.54 563.18 76.60 o 1 13 0 3505.53 3510.24 94.69 o 3 13 0 1661.34 1717.01 61.21 o 5 13 0 2113.78 2203.76 61.99 o 7 13 0 1653.95 1675.39 101.25 o 9 13 0 13.59 38.13 46.69 o 0 14 0 1953.29 2129.86 95.04 o 2 14 0 1160.05 1207.21 53.88 o 4 14 0 2446.59 2488.07 66.44 o 6 14 0 362.53 395.83 66.86 o 1 15 0 23.32 16.50 24.91 o -19 1 1 343.55 348.04 56.91 o -17 1 1 1160.15 1183.28 61.09 o -15 1 1 552.98 529.13 35.42 o -13 1 1 3420.70 3582.72 54.17 o -11 1 1 4742.30 4885.35 55.84 o -9 1 1 5938.98 6021.65 81.58 o -7 1 1 2868.12 2790.84 39.17 o -5 1 1 2717.84 2810.16 30.12 o -3 1 1 3038.41 2829.57 45.13 o 1 1 1 6005.94 5794.51 80.03 o 3 1 1 11782.12 12207.34 95.50 o 5 1 1 10.95 17.82 10.88 o 7 1 1 834.78 801.89 26.69 o 9 1 1 4194.20 4264.13 51.44 o 11 1 1 3689.04 3865.55 81.07 o 13 1 1 670.17 651.67 25.14 o 15 1 1 341.75 332.63 26.10 o 17 1 1 887.20 928.35 64.79 o -18 2 1 198.74 305.07 52.01 o -16 2 1 188.75 171.54 35.71 o -14 2 1 1930.98 1984.70 38.78 o -12 2 1 294.09 282.77 22.68 o -10 2 1 2035.95 1973.49 38.46 o -8 2 1 4941.73 5202.43 48.11 o -6 2 1 9884.22 10063.73 81.03 o -4 2 1 4572.32 4980.73 77.57 o -2 2 1 1230.34 1133.13 16.43 o 0 2 1 3655.94 3378.30 40.76 o 4 2 1 1186.59 1006.66 19.44 o 6 2 1 2991.07 2855.22 32.64 o 8 2 1 1399.61 1468.09 28.78 o 10 2 1 433.28 471.88 25.01 o 12 2 1 17.51 43.37 15.21 o 14 2 1 1976.04 1951.55 43.56 o 16 2 1 329.92 283.24 42.03 o -17 3 1 1050.26 1005.57 72.38 o -15 3 1 105.65 103.02 15.73 o -13 3 1 2085.88 2097.43 38.25 o -11 3 1 5969.81 5941.85 57.82 o -9 3 1 187.16 202.34 15.17 o -7 3 1 1354.44 1294.20 16.36 o -5 3 1 26.01 40.48 34.82 o -3 3 1 6189.05 5742.83 49.00 o -1 3 1 2171.24 2163.70 41.03 o 1 3 1 80873.17 54242.35 482.17 o 3 3 1 1582.61 1779.67 44.96 o 5 3 1 7212.49 7386.38 61.64 o 7 3 1 108.45 82.11 12.33 o 9 3 1 4618.54 4770.87 71.08 o 11 3 1 279.91 283.15 19.41 o 13 3 1 2372.92 2416.03 54.92 o 15 3 1 1.48 19.96 18.03 o 17 3 1 386.65 443.21 68.79 o -18 4 1 2039.00 2023.49 94.83 o -16 4 1 2111.94 2107.34 133.03 o -14 4 1 4219.38 4311.12 75.93 o -12 4 1 580.53 551.80 18.87 o -10 4 1 18332.36 19003.21 119.73 o -8 4 1 10828.64 11220.83 156.51 o -6 4 1 9333.24 9180.34 102.63 o -4 4 1 725.58 532.30 14.24 o -2 4 1 6731.15 6294.60 56.64 o 0 4 1 3857.43 3526.69 49.19 o 2 4 1 63649.30 60048.11 1431.30 o 4 4 1 20121.06 20155.50 233.31 o 6 4 1 5703.35 5126.30 55.31 o 8 4 1 7817.58 8079.59 74.14 o 10 4 1 5349.48 5456.18 72.76 o 12 4 1 6148.09 6272.01 87.65 o 14 4 1 3452.35 3527.44 129.42 o 16 4 1 1013.72 1173.68 80.19 o -17 5 1 316.86 396.73 61.82 o -15 5 1 463.50 576.79 70.04 o -13 5 1 1855.67 1913.19 100.70 o -11 5 1 4962.65 5088.10 96.66 o -9 5 1 943.95 948.46 76.15 o -7 5 1 2802.26 2795.09 65.04 o -5 5 1 1503.61 1368.30 17.30 o -3 5 1 348.65 217.89 17.31 o -1 5 1 77.21 40.09 9.79 o 1 5 1 4390.72 4242.53 42.77 o 3 5 1 148.62 113.93 14.62 o 5 5 1 1490.14 1372.22 26.42 o 7 5 1 4688.67 4856.44 51.62 o 9 5 1 3590.24 3591.83 51.16 o 11 5 1 1267.89 1314.75 31.80 o 13 5 1 506.38 538.21 38.68 o 15 5 1 114.60 125.57 42.75 o -16 6 1 136.40 151.67 53.32 o -14 6 1 17.80 49.73 48.14 o -12 6 1 79.91 146.77 48.55 o -10 6 1 4.30 17.27 28.49 o -8 6 1 26.63 30.54 32.80 o -6 6 1 47.12 31.10 10.82 o -4 6 1 1919.82 1918.18 32.50 o -2 6 1 4905.61 5282.71 47.77 o 0 6 1 3506.68 3667.72 41.33 o 2 6 1 7063.60 7870.04 90.59 o 4 6 1 8.87 20.54 9.95 o 6 6 1 280.29 311.57 20.22 o 8 6 1 192.55 194.95 13.49 o 10 6 1 72.27 53.37 13.33 o 12 6 1 10.93 14.87 9.62 o 14 6 1 729.66 785.51 72.31 o 16 6 1 45.32 -18.44 42.06 o -17 7 1 5.02 113.00 58.85 o -15 7 1 3.68 53.11 63.34 o -13 7 1 39.68 105.67 50.97 o -11 7 1 542.02 506.55 69.48 o -9 7 1 231.67 184.70 44.33 o -7 7 1 94.69 133.08 38.25 o -5 7 1 305.61 297.19 25.05 o -3 7 1 1077.65 1011.71 26.01 o -1 7 1 10710.12 11487.94 94.34 o 1 7 1 4580.24 4868.56 55.18 o 3 7 1 7.29 31.13 15.86 o 5 7 1 1805.93 1806.33 36.01 o 7 7 1 241.41 242.20 26.84 o 9 7 1 222.58 184.19 14.35 o 11 7 1 79.93 144.84 48.62 o 13 7 1 56.76 72.04 44.48 o 15 7 1 17.30 30.74 38.54 o -16 8 1 64.26 115.62 52.84 o -14 8 1 644.15 764.24 90.20 o -12 8 1 515.83 504.68 75.08 o -10 8 1 1139.83 1112.62 82.40 o -8 8 1 1077.19 1049.49 155.37 o -6 8 1 1283.02 1304.45 24.03 o -4 8 1 227.24 221.11 22.70 o -2 8 1 2106.15 2176.56 73.07 o 0 8 1 25.48 56.40 18.08 o 2 8 1 344.33 372.03 26.25 o 4 8 1 729.71 687.81 28.00 o 6 8 1 2997.66 3048.63 47.15 o 8 8 1 2127.71 2088.29 84.19 o 10 8 1 2145.35 1987.03 110.44 o 12 8 1 2.30 67.27 63.82 o 14 8 1 9.09 -5.04 39.09 o -15 9 1 733.79 785.31 85.44 o -13 9 1 2974.52 2954.26 124.12 o -11 9 1 3154.17 3438.08 138.83 o -9 9 1 6341.57 6834.51 164.11 o -7 9 1 2004.59 2121.47 52.30 o -5 9 1 2331.74 2319.59 46.54 o -3 9 1 925.53 876.24 38.88 o -1 9 1 4917.00 5029.96 62.64 o 1 9 1 1075.85 1152.21 40.29 o 3 9 1 2519.70 2609.45 48.76 o 5 9 1 2254.26 2272.11 42.28 o 7 9 1 3948.17 3970.28 102.73 o 9 9 1 3274.99 2867.23 121.21 o 11 9 1 2907.57 3115.60 181.58 o 13 9 1 802.43 788.69 72.11 o -14 10 1 189.04 108.85 44.62 o -12 10 1 1143.30 1180.24 95.38 o -10 10 1 1040.69 1028.43 96.70 o -8 10 1 133.04 155.06 57.81 o -6 10 1 2791.58 2934.17 52.39 o -4 10 1 2461.32 2511.15 62.43 o -2 10 1 443.34 374.19 30.11 o 0 10 1 3017.58 2944.65 69.37 o 2 10 1 5609.49 5640.50 91.05 o 4 10 1 1402.42 1430.40 39.71 o 6 10 1 3212.78 3223.58 108.59 o 8 10 1 1796.63 1786.88 50.13 o 10 10 1 213.85 195.39 56.71 o 12 10 1 673.95 702.98 74.94 o -13 11 1 12.27 36.33 62.58 o -11 11 1 149.12 153.68 42.06 o -9 11 1 365.29 348.04 69.97 o -7 11 1 16.14 31.79 12.14 o -5 11 1 319.32 344.46 38.28 o -3 11 1 56.62 46.77 12.74 o -1 11 1 117.24 109.09 16.77 o 1 11 1 138.05 132.78 19.99 o 3 11 1 24.98 30.15 18.37 o 5 11 1 27.56 29.59 14.70 o 7 11 1 429.57 395.11 26.14 o 9 11 1 267.34 333.53 62.30 o 11 11 1 28.05 60.64 49.38 o -12 12 1 102.22 68.58 71.62 o -10 12 1 210.04 276.07 66.58 o -8 12 1 160.77 166.18 59.54 o -6 12 1 2479.76 2608.16 102.78 o -4 12 1 943.09 1084.91 37.04 o -2 12 1 1303.04 1397.36 52.77 o 0 12 1 331.15 315.58 47.11 o 2 12 1 664.45 653.01 84.29 o 4 12 1 688.74 685.49 55.93 o 6 12 1 2757.93 2724.44 103.44 o 8 12 1 424.17 375.66 69.28 o 10 12 1 354.48 440.66 65.61 o -9 13 1 36.06 48.14 48.00 o -7 13 1 62.36 173.50 72.59 o -5 13 1 143.27 229.19 43.96 o -3 13 1 46.56 45.44 24.73 o -1 13 1 451.65 391.54 51.44 o 1 13 1 282.94 241.46 51.20 o 3 13 1 69.87 64.49 32.08 o 5 13 1 73.63 46.08 24.48 o 7 13 1 7.67 67.83 60.43 o 9 13 1 6.51 53.80 46.21 o -8 14 1 289.19 375.59 79.77 o -6 14 1 727.84 738.48 85.02 o -4 14 1 108.54 91.51 26.92 o -2 14 1 485.98 528.03 47.83 o 0 14 1 244.07 269.76 39.83 o 2 14 1 19.80 53.31 30.48 o 4 14 1 306.02 311.43 49.45 o 6 14 1 484.10 458.89 67.96 o -5 15 1 538.37 539.77 74.59 o -3 15 1 484.48 457.92 68.31 o -1 15 1 8.51 51.83 32.15 o 1 15 1 72.53 59.30 24.07 o 3 15 1 125.88 127.22 56.91 o -18 0 2 1824.04 1980.53 77.29 o -16 0 2 3375.61 3721.17 75.53 o -14 0 2 830.84 862.33 63.13 o -12 0 2 4397.97 4600.88 72.35 o -10 0 2 2461.40 2248.26 47.42 o -8 0 2 4191.13 3784.66 52.62 o -6 0 2 13921.62 13344.62 237.91 o 4 0 2 13664.22 12717.90 338.05 o 6 0 2 7010.27 6738.74 89.15 o 8 0 2 2706.75 2408.93 54.60 o 10 0 2 8123.32 8733.61 206.17 o 12 0 2 1958.44 1910.29 57.94 o 14 0 2 3443.31 3340.65 166.73 o 16 0 2 2415.71 2314.13 89.17 o -19 1 2 420.73 375.59 47.45 o -17 1 2 1257.78 1255.48 82.74 o -15 1 2 700.02 687.52 28.96 o -13 1 2 1408.38 1444.91 33.31 o -11 1 2 1707.93 1597.67 30.67 o -9 1 2 10710.35 11557.43 87.94 o -7 1 2 5836.40 5432.54 43.99 o -5 1 2 8635.46 8371.45 72.39 o -3 1 2 2678.45 2690.04 31.04 o -1 1 2 12435.57 12866.55 97.62 o 1 1 2 16715.85 17559.39 135.10 o 3 1 2 2851.73 2600.31 40.22 o 5 1 2 137.31 179.37 15.42 o 7 1 2 676.16 713.07 24.15 o 9 1 2 252.54 304.84 26.67 o 11 1 2 1188.47 1131.36 31.67 o 13 1 2 4520.21 4608.40 61.44 o 15 1 2 718.72 687.24 37.52 o 17 1 2 621.95 605.31 54.29 o -18 2 2 133.19 148.36 42.96 o -16 2 2 279.70 259.22 17.87 o -14 2 2 3.13 9.07 11.36 o -12 2 2 2638.59 2647.30 45.49 o -10 2 2 333.74 387.02 18.05 o -8 2 2 2817.35 2843.94 42.01 o -6 2 2 2175.12 2320.22 26.81 o -4 2 2 6.78 17.25 10.68 o -2 2 2 11329.96 11974.36 96.57 o 0 2 2 14109.88 15388.80 141.61 o 2 2 2 4034.89 3950.04 42.18 o 4 2 2 7706.66 8203.72 66.09 o 6 2 2 1836.13 1806.61 32.60 o 8 2 2 1889.48 1775.82 43.25 o 10 2 2 554.71 542.41 29.10 o 12 2 2 340.16 316.21 20.68 o 14 2 2 162.88 129.46 20.05 o 16 2 2 5.65 21.48 29.70 o -19 3 2 408.05 458.48 68.38 o -17 3 2 863.51 896.78 77.36 o -15 3 2 1302.59 1306.99 57.13 o -13 3 2 386.82 366.14 18.70 o -11 3 2 4958.88 4888.26 50.23 o -9 3 2 7858.77 8338.46 65.64 o -7 3 2 657.92 529.44 35.51 o -5 3 2 552.88 608.29 30.21 o -3 3 2 270.96 261.14 15.79 o -1 3 2 6818.03 6853.10 72.26 o 1 3 2 32729.98 35430.91 330.77 o 3 3 2 18558.30 20230.15 158.19 o 5 3 2 1019.10 1269.16 26.67 o 7 3 2 28.23 66.58 20.26 o 9 3 2 195.78 227.13 22.69 o 11 3 2 522.07 542.51 28.04 o 13 3 2 910.55 944.29 40.27 o 15 3 2 291.88 327.58 34.88 o -18 4 2 1.89 -17.82 36.54 o -16 4 2 37.67 14.85 53.32 o -14 4 2 537.54 465.22 13.81 o -12 4 2 2315.43 2260.92 87.03 o -10 4 2 297.31 302.59 55.81 o -8 4 2 5315.63 5876.99 122.60 o -6 4 2 1849.59 1839.94 51.78 o -4 4 2 1795.90 1748.89 26.52 o -2 4 2 5.07 12.32 12.39 o 0 4 2 5517.73 5628.27 59.12 o 2 4 2 1491.73 1735.93 29.87 o 4 4 2 684.85 624.62 23.95 o 6 4 2 399.73 348.77 19.65 o 8 4 2 357.72 310.73 18.99 o 10 4 2 824.24 832.18 32.18 o 12 4 2 605.62 594.25 27.70 o 14 4 2 27.67 55.93 21.99 o 16 4 2 11.62 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