#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232843.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_2232843_Fobs loop_ _publ_author_name 'Hyun, Min Young' 'Kim, Pan-Gi' 'Kim, Cheal' 'Kim, Youngmee' _publ_section_title ; catena-Poly[[bis(2,4-dichlorobenzoato)bis(methanol-\kO)cobalt(II)]-\m-4,4'-bipyridine-\k^2^N:N'] ; _journal_coeditor_code LH5365 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1705 _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 127.479 _cell_angle_gamma 90.000 _cell_length_a 20.8405 _cell_length_b 11.4228 _cell_length_c 15.0728 _exptl_crystal_F_000 1340.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lh5365Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yk500C2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 527.96 _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 2 0 0 57235.56 37177.59 838.46 o 4 0 0 25722.54 28221.74 638.57 o 6 0 0 23922.35 25551.97 581.83 o 8 0 0 11881.51 12124.07 205.63 o 10 0 0 2607.43 2824.37 61.20 o 12 0 0 38.94 63.77 17.70 o 14 0 0 3301.74 3373.69 112.09 o 16 0 0 26.43 -25.52 32.14 o 20 0 0 583.98 517.72 64.43 o 1 1 0 11.64 -1.48 2.13 o 3 1 0 3413.52 3524.77 49.23 o 5 1 0 13922.26 14503.07 185.95 o 7 1 0 5824.65 6044.13 87.61 o 9 1 0 3786.98 3779.74 52.73 o 11 1 0 1328.38 1282.75 32.21 o 13 1 0 1597.70 1707.30 40.72 o 15 1 0 8.18 43.57 22.78 o 17 1 0 67.59 70.58 28.75 o 19 1 0 360.77 339.35 58.58 o 0 2 0 39630.99 38961.15 2172.35 o 2 2 0 15597.17 16982.82 193.32 o 4 2 0 5488.91 5469.35 66.76 o 6 2 0 490.51 459.00 15.05 o 8 2 0 32.27 32.29 8.62 o 10 2 0 5227.14 5253.78 57.01 o 12 2 0 57.71 77.12 17.00 o 14 2 0 18.96 12.53 18.79 o 16 2 0 222.67 260.20 32.21 o 18 2 0 89.79 114.64 33.98 o 20 2 0 203.34 155.61 60.43 o 1 3 0 2084.09 2115.31 26.03 o 3 3 0 8599.26 8860.76 105.02 o 5 3 0 2118.69 2368.15 34.51 o 7 3 0 0.84 -6.64 7.52 o 9 3 0 965.79 1031.40 20.55 o 11 3 0 10.14 14.78 11.77 o 13 3 0 402.65 458.36 25.56 o 15 3 0 0.11 -2.05 19.73 o 17 3 0 56.40 22.52 29.69 o 19 3 0 0.00 -6.70 36.14 o 0 4 0 22153.46 23206.22 534.63 o 2 4 0 49797.29 50642.13 512.12 o 4 4 0 1037.10 982.67 19.96 o 6 4 0 3289.64 3097.79 44.79 o 8 4 0 1102.60 1009.45 27.86 o 10 4 0 894.10 871.94 23.99 o 12 4 0 911.72 929.78 33.11 o 14 4 0 2.22 12.00 19.98 o 16 4 0 973.75 1101.59 51.37 o 18 4 0 47.63 22.42 37.02 o 1 5 0 11815.98 12494.35 148.78 o 3 5 0 12.93 1.17 6.11 o 5 5 0 227.91 232.51 19.42 o 7 5 0 74.02 93.99 11.74 o 9 5 0 594.29 506.62 19.14 o 11 5 0 2240.60 2261.93 109.76 o 13 5 0 466.02 438.94 30.83 o 15 5 0 167.09 158.20 26.22 o 17 5 0 12.13 19.84 35.11 o 19 5 0 5.91 -28.91 51.05 o 0 6 0 50516.80 51126.97 827.95 o 2 6 0 601.66 539.88 15.89 o 4 6 0 13.92 4.79 7.21 o 6 6 0 2110.95 2025.64 36.20 o 8 6 0 7203.97 6969.85 92.71 o 10 6 0 144.79 128.61 20.17 o 12 6 0 118.44 136.12 22.33 o 14 6 0 1269.78 1313.64 55.18 o 16 6 0 49.27 33.01 29.07 o 18 6 0 139.31 135.31 61.81 o 1 7 0 620.71 666.47 22.88 o 3 7 0 7360.14 6981.20 106.33 o 5 7 0 168.76 177.90 14.59 o 7 7 0 0.31 26.47 13.92 o 9 7 0 978.53 960.62 55.97 o 11 7 0 2277.40 2349.20 55.11 o 13 7 0 422.21 423.01 29.79 o 15 7 0 333.39 342.97 32.41 o 17 7 0 2.30 -26.94 35.72 o 0 8 0 5607.27 5937.32 270.31 o 2 8 0 5110.95 4694.71 78.16 o 4 8 0 8869.40 9066.33 136.27 o 6 8 0 7.64 20.11 14.63 o 8 8 0 443.97 436.09 22.83 o 10 8 0 481.51 535.42 30.52 o 12 8 0 151.50 151.20 29.04 o 14 8 0 463.89 449.40 47.20 o 16 8 0 74.02 82.14 40.03 o 1 9 0 889.87 808.79 29.39 o 3 9 0 685.73 677.55 27.92 o 5 9 0 873.65 927.15 64.54 o 7 9 0 43.18 12.46 16.30 o 9 9 0 312.93 394.67 61.06 o 11 9 0 115.64 98.24 24.74 o 13 9 0 376.63 325.77 32.81 o 15 9 0 181.68 135.63 41.06 o 0 10 0 662.88 677.17 53.51 o 2 10 0 1491.46 1563.77 43.15 o 4 10 0 347.52 378.05 25.79 o 6 10 0 858.97 837.91 33.96 o 8 10 0 517.84 532.77 31.87 o 10 10 0 887.50 948.57 39.56 o 12 10 0 208.46 193.48 30.85 o 14 10 0 292.36 315.24 45.47 o 1 11 0 1582.99 1443.97 55.39 o 3 11 0 3.92 4.40 24.61 o 5 11 0 1139.88 963.67 96.86 o 7 11 0 241.67 242.74 34.33 o 9 11 0 1.63 -5.45 31.37 o 11 11 0 21.78 30.24 35.12 o 0 12 0 3682.69 3546.05 131.16 o 2 12 0 840.77 874.46 46.42 o 4 12 0 130.13 82.98 33.06 o 6 12 0 641.12 632.77 36.24 o 8 12 0 1049.64 1122.21 89.10 o 10 12 0 150.51 124.45 45.67 o 1 13 0 12.64 -0.53 31.41 o 3 13 0 606.39 567.83 44.57 o 5 13 0 62.69 41.99 35.44 o 7 13 0 395.94 425.31 66.89 o 0 14 0 91.81 67.50 56.89 o 2 14 0 270.59 186.34 41.85 o -21 1 1 71.15 71.81 56.58 o -19 1 1 42.96 90.72 48.59 o -17 1 1 2028.81 1885.68 63.96 o -15 1 1 45.15 53.90 18.58 o -13 1 1 281.52 316.86 29.85 o -11 1 1 303.48 248.16 22.68 o -9 1 1 1623.50 1521.21 26.00 o -7 1 1 637.88 506.12 21.11 o -5 1 1 5006.31 5474.27 66.56 o -3 1 1 91612.43 67887.05 1429.42 o -1 1 1 3547.59 3792.57 44.50 o 1 1 1 914.65 1060.22 14.92 o 3 1 1 29.17 27.94 6.21 o 5 1 1 11210.77 11378.71 149.25 o 7 1 1 1898.56 1929.71 63.04 o 9 1 1 2871.26 2800.16 86.41 o 11 1 1 5099.94 5350.09 81.57 o 13 1 1 10.13 -0.07 15.69 o 15 1 1 339.29 355.96 32.28 o 17 1 1 597.15 548.98 71.35 o 19 1 1 7.13 -6.92 51.05 o -20 2 1 10.95 24.80 50.28 o -18 2 1 180.08 204.40 34.13 o -16 2 1 112.60 110.13 27.91 o -14 2 1 1689.77 1718.96 43.14 o -12 2 1 153.07 162.28 12.02 o -10 2 1 150.96 162.77 9.88 o -8 2 1 979.39 1028.46 17.95 o -6 2 1 14803.73 14829.33 153.62 o -4 2 1 347.19 391.58 10.68 o -2 2 1 1941.57 1905.59 25.67 o 0 2 1 1825.38 1835.18 28.84 o 2 2 1 7056.80 7218.62 84.78 o 4 2 1 649.81 642.25 28.34 o 6 2 1 56.17 95.11 9.84 o 8 2 1 17637.15 18588.18 210.42 o 10 2 1 4222.00 4240.27 57.24 o 12 2 1 13.24 17.34 10.74 o 14 2 1 131.18 93.32 21.13 o 16 2 1 164.16 179.53 32.07 o 18 2 1 260.95 275.08 37.62 o -19 3 1 686.29 732.82 49.85 o -17 3 1 110.66 78.86 29.62 o -15 3 1 396.30 337.57 48.25 o -13 3 1 32.71 23.51 16.48 o -11 3 1 27.25 18.33 12.75 o -9 3 1 93.72 109.40 8.56 o -7 3 1 7680.84 7236.57 79.10 o -5 3 1 12042.70 12115.87 141.96 o -3 3 1 2289.36 2308.66 32.46 o -1 3 1 82285.25 72864.76 2487.83 o 1 3 1 19765.36 20367.06 231.99 o 3 3 1 3441.13 3617.56 46.20 o 5 3 1 18790.83 20243.98 267.56 o 7 3 1 6603.57 5964.08 87.88 o 9 3 1 1708.32 1527.77 30.68 o 11 3 1 219.11 193.46 16.14 o 13 3 1 318.61 382.84 38.19 o 15 3 1 51.46 45.83 22.44 o 17 3 1 642.25 683.05 46.35 o 19 3 1 5.15 -12.30 54.12 o -20 4 1 0.05 8.49 38.57 o -18 4 1 15.11 -20.34 33.03 o -16 4 1 164.86 206.52 33.20 o -14 4 1 426.97 429.17 26.28 o -12 4 1 28.86 19.96 16.33 o -10 4 1 58.60 90.55 12.89 o -8 4 1 1209.38 1170.78 24.45 o -6 4 1 5210.37 4899.11 64.02 o -4 4 1 4630.49 4622.14 59.78 o -2 4 1 3141.21 3280.30 40.48 o 0 4 1 11.26 1.82 8.23 o 2 4 1 23.47 14.28 6.09 o 4 4 1 88.15 67.76 6.65 o 6 4 1 1358.74 1267.30 25.56 o 8 4 1 954.07 923.00 29.83 o 10 4 1 140.10 131.77 15.04 o 12 4 1 29.58 35.71 22.57 o 14 4 1 9.39 -9.22 20.19 o 16 4 1 149.03 166.00 33.83 o 18 4 1 178.88 168.22 53.82 o -19 5 1 442.62 373.50 44.73 o -17 5 1 1203.79 1286.31 57.89 o -15 5 1 1251.31 1302.47 49.19 o -13 5 1 5.03 4.97 17.87 o -11 5 1 3771.73 3643.77 68.09 o -9 5 1 10910.02 11146.00 137.40 o -7 5 1 2193.01 2192.22 36.08 o -5 5 1 7995.96 8191.36 101.66 o -3 5 1 74375.02 78346.84 789.97 o -1 5 1 40548.53 44251.15 506.32 o 1 5 1 6453.73 6543.89 82.29 o 3 5 1 15288.21 16600.93 173.99 o 5 5 1 4213.15 3720.66 53.36 o 7 5 1 801.32 823.48 23.08 o 9 5 1 5049.36 5198.13 73.48 o 11 5 1 2238.98 2232.95 51.07 o 13 5 1 1933.06 1994.03 121.35 o 15 5 1 342.48 395.72 31.21 o 17 5 1 737.10 906.89 75.96 o -18 6 1 9.83 -20.71 36.99 o -16 6 1 1.22 5.50 24.12 o -14 6 1 123.30 152.63 24.52 o -12 6 1 326.80 324.28 25.91 o -10 6 1 1445.21 1484.19 51.63 o -8 6 1 5.18 11.02 13.04 o -6 6 1 875.97 960.16 24.15 o -4 6 1 1573.85 1519.13 24.06 o -2 6 1 4.49 3.23 8.20 o 0 6 1 1381.99 1398.10 26.17 o 2 6 1 4.15 7.98 8.48 o 4 6 1 1842.25 1916.25 33.54 o 6 6 1 1.35 -1.44 11.31 o 8 6 1 24.25 21.63 13.71 o 10 6 1 348.68 330.90 24.11 o 12 6 1 779.64 775.76 35.73 o 14 6 1 377.73 386.02 31.00 o 16 6 1 144.45 130.58 50.66 o -17 7 1 992.69 1122.92 95.46 o -15 7 1 26.15 45.30 26.03 o -13 7 1 573.34 603.80 32.55 o -11 7 1 46.55 53.03 19.84 o -9 7 1 4462.11 4561.85 89.37 o -7 7 1 2819.07 2745.24 46.21 o -5 7 1 36.90 36.09 12.10 o -3 7 1 12039.70 12182.55 270.30 o -1 7 1 1482.65 1392.48 28.01 o 1 7 1 9551.30 9100.43 114.25 o 3 7 1 423.93 439.74 20.44 o 5 7 1 834.86 764.30 23.45 o 7 7 1 684.63 669.81 23.84 o 9 7 1 2103.90 2075.67 42.73 o 11 7 1 2462.45 2480.86 57.79 o 13 7 1 586.01 549.43 32.41 o 15 7 1 370.59 366.15 51.59 o -16 8 1 282.79 331.11 35.08 o -14 8 1 262.48 224.97 29.49 o -12 8 1 24.17 105.49 24.10 o -10 8 1 65.35 27.52 21.75 o -8 8 1 806.74 778.31 31.38 o -6 8 1 5128.80 5015.26 72.61 o -4 8 1 54.79 28.53 15.53 o -2 8 1 68.44 62.55 15.87 o 0 8 1 3687.27 3837.62 57.12 o 2 8 1 8.69 20.03 18.66 o 4 8 1 1217.35 1110.40 50.43 o 6 8 1 2.45 -15.24 15.24 o 8 8 1 1181.02 1182.83 32.93 o 10 8 1 1295.91 1298.99 42.36 o 12 8 1 3.01 2.02 25.05 o 14 8 1 38.22 11.08 33.54 o -15 9 1 137.53 136.27 31.06 o -13 9 1 853.13 900.93 40.55 o -11 9 1 376.34 404.17 33.07 o -9 9 1 1853.12 1925.52 49.06 o -7 9 1 5359.76 5409.44 110.30 o -5 9 1 1551.71 1438.33 40.00 o -3 9 1 119.92 218.64 64.07 o -1 9 1 3512.94 3389.25 87.97 o 1 9 1 9495.51 9614.12 144.41 o 3 9 1 2020.71 1834.00 48.18 o 5 9 1 780.78 747.98 30.87 o 7 9 1 5055.88 4887.94 81.47 o 9 9 1 1870.52 1880.66 52.23 o 11 9 1 1241.18 1255.59 58.03 o 13 9 1 459.69 492.63 46.97 o -14 10 1 157.29 124.90 32.01 o -12 10 1 122.07 56.60 27.17 o -10 10 1 1066.80 1239.29 67.55 o -8 10 1 808.52 736.27 92.03 o -6 10 1 19.51 -19.15 19.15 o -4 10 1 56.48 49.28 19.59 o -2 10 1 1317.30 1277.05 48.86 o 0 10 1 58.98 61.99 25.68 o 2 10 1 1.95 -3.54 17.34 o 4 10 1 489.97 494.57 27.92 o 6 10 1 41.42 66.54 21.53 o 8 10 1 8.00 4.20 22.34 o 10 10 1 240.14 210.54 36.10 o 12 10 1 253.76 264.65 59.66 o -13 11 1 56.04 57.93 31.55 o -11 11 1 1077.01 1123.23 45.93 o -9 11 1 1292.50 1238.96 124.09 o -7 11 1 915.87 948.89 47.13 o -5 11 1 1658.49 1498.36 54.88 o -3 11 1 7180.84 6665.55 137.03 o -1 11 1 5724.88 5269.73 115.84 o 1 11 1 1267.18 986.33 86.57 o 3 11 1 2930.10 2851.88 77.74 o 5 11 1 1058.69 1025.84 54.31 o 7 11 1 533.29 527.40 60.35 o 9 11 1 291.33 275.71 40.77 o 11 11 1 878.59 1027.82 153.84 o -10 12 1 100.97 49.80 37.06 o -8 12 1 460.90 540.80 44.57 o -6 12 1 143.99 158.65 34.67 o -4 12 1 14.43 34.58 28.91 o -2 12 1 33.61 33.89 46.05 o 0 12 1 712.53 655.97 44.51 o 2 12 1 297.64 253.96 34.60 o 4 12 1 331.19 267.41 36.20 o 6 12 1 31.67 18.98 26.26 o 8 12 1 4.77 -24.93 34.94 o -7 13 1 414.98 533.40 69.35 o -5 13 1 108.88 123.52 36.45 o -3 13 1 373.70 349.55 41.26 o -1 13 1 731.92 829.40 54.05 o 1 13 1 774.44 744.96 65.12 o 3 13 1 53.16 35.07 35.76 o 5 13 1 97.26 32.35 36.16 o -2 14 1 0.91 4.95 37.83 o 0 14 1 517.37 496.73 53.82 o -20 0 2 3065.85 2963.76 117.63 o -16 0 2 3665.72 3326.33 111.32 o -14 0 2 606.06 573.53 41.67 o -12 0 2 16388.90 16006.05 269.25 o -10 0 2 5781.93 6390.73 121.39 o -8 0 2 23688.14 25375.84 412.53 o -6 0 2 278739.34 140216.45 14798.50 o -4 0 2 11319.91 12120.58 283.38 o -2 0 2 10486.70 10420.58 116.40 o 0 0 2 63738.38 53786.82 3203.47 o 2 0 2 38542.29 39414.21 892.43 o 4 0 2 5278.07 5086.29 129.77 o 6 0 2 1874.50 2038.73 65.19 o 8 0 2 8560.62 8369.25 209.88 o 10 0 2 13740.29 13986.02 338.74 o 12 0 2 1807.96 1802.70 73.04 o 14 0 2 3313.35 3347.09 115.17 o 18 0 2 39.65 91.18 49.05 o -21 1 2 24.07 21.07 53.66 o -19 1 2 9.42 38.33 29.53 o -17 1 2 12.89 3.10 23.56 o -15 1 2 31.83 23.37 17.47 o -13 1 2 2862.20 2859.84 45.79 o -11 1 2 7502.89 7405.12 94.07 o -9 1 2 2383.56 2305.65 34.66 o -7 1 2 6728.99 6435.26 78.46 o -5 1 2 603.75 645.09 23.46 o -3 1 2 10006.29 10910.31 125.46 o -1 1 2 13642.48 14129.61 163.24 o 1 1 2 10146.10 10993.56 125.08 o 3 1 2 4137.68 4103.45 59.00 o 5 1 2 3650.01 3472.88 53.23 o 7 1 2 3006.99 3059.55 91.95 o 9 1 2 0.53 5.34 11.73 o 11 1 2 41.32 72.44 15.75 o 13 1 2 3747.30 3741.61 78.24 o 15 1 2 124.23 147.76 28.21 o 17 1 2 123.35 110.50 33.18 o -20 2 2 251.99 199.46 36.56 o -18 2 2 1035.07 1126.33 64.96 o -16 2 2 1073.70 1001.54 48.74 o -14 2 2 553.76 582.18 25.45 o -12 2 2 108.44 136.40 12.83 o -10 2 2 11585.04 11700.44 141.23 o -8 2 2 5148.35 5092.63 57.21 o -6 2 2 10.99 -1.41 4.43 o -4 2 2 2138.95 2267.34 27.02 o -2 2 2 48.84 46.30 6.34 o 0 2 2 2708.19 2459.92 32.36 o 2 2 2 13965.99 14411.74 165.67 o 4 2 2 7607.70 8041.10 111.48 o 6 2 2 2472.63 2322.20 52.71 o 8 2 2 11680.60 11776.34 138.76 o 10 2 2 5669.61 5838.33 77.30 o 12 2 2 1626.81 1613.84 31.71 o 14 2 2 1546.96 1487.67 44.01 o 16 2 2 300.17 328.36 37.34 o 18 2 2 55.47 25.37 48.90 o -21 3 2 0.92 16.65 36.40 o -19 3 2 47.30 72.26 38.36 o -17 3 2 0.00 1.97 36.21 o -15 3 2 1233.26 1264.48 37.93 o -13 3 2 183.75 244.93 21.42 o -11 3 2 12.92 6.69 8.34 o -9 3 2 3419.39 3563.18 49.40 o -7 3 2 1529.94 1459.44 24.58 o -5 3 2 831.42 752.60 18.62 o -3 3 2 1947.35 1833.94 27.06 o -1 3 2 3024.86 3050.68 46.87 o 1 3 2 736.67 805.45 15.99 o 3 3 2 577.41 690.64 21.44 o 5 3 2 55.35 80.76 10.64 o 7 3 2 554.09 556.83 20.18 o 9 3 2 1568.02 1602.59 37.17 o 11 3 2 33.70 24.63 14.67 o 13 3 2 329.31 289.15 25.27 o 15 3 2 14.65 5.15 31.22 o 17 3 2 0.34 -25.99 47.20 o -20 4 2 237.87 195.26 40.26 o -18 4 2 1101.48 1097.97 54.41 o -16 4 2 111.99 122.31 29.04 o -14 4 2 1477.89 1527.21 42.88 o -12 4 2 119.76 141.37 18.06 o -10 4 2 8643.30 8663.87 108.31 o -8 4 2 7298.87 7090.17 89.09 o -6 4 2 3501.45 3472.68 47.64 o -4 4 2 4495.92 4088.81 53.80 o -2 4 2 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