#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211023.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_2211023_Fobs loop_ _publ_author_name 'Cai, Jin-Hua' 'Jiang, Yi-Min' 'Ng, Seik Weng' _publ_section_title ; (2-Aminoethanesulfonato-\k^2^N,O)bis(1,10-phenanthroline-\k^2^N,N')cobalt(II) perchlorate monohydrate ; _journal_coeditor_code HB2164 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3059 _journal_page_last m3061 _journal_volume 62 _journal_year 2006 _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 113.346 _cell_angle_gamma 90.000 _cell_length_a 21.7367 _cell_length_b 12.4940 _cell_length_c 22.1146 _exptl_crystal_F_000 2712.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file hb2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 545.45 _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 3 0 0 17110.01 13885.88 104.26 o 4 0 0 11149.42 11437.22 173.66 o 5 0 0 29432.59 31500.79 208.28 o 6 0 0 23172.84 21389.70 240.61 o 7 0 0 40907.27 43212.49 280.44 o 8 0 0 69136.46 76556.98 638.81 o 9 0 0 36735.43 36486.12 392.87 o 10 0 0 46568.36 45288.27 586.44 o 11 0 0 8987.97 10255.61 247.08 o 12 0 0 2220.37 2155.70 113.78 o 13 0 0 549.32 677.78 87.71 o 14 0 0 140.10 40.64 127.60 o 15 0 0 177.72 199.12 73.27 o 16 0 0 1467.83 1636.29 282.85 o 17 0 0 12358.30 12526.22 257.50 o 18 0 0 2123.48 2261.61 137.34 o 19 0 0 5392.58 5515.17 224.13 o 20 0 0 442.44 586.45 78.65 o 21 0 0 5988.45 5740.58 216.55 o 22 0 0 280.77 285.43 68.32 o 23 0 0 81.02 142.42 74.17 o 2 1 0 60637.07 60250.93 181.09 o 3 1 0 9403.97 9073.10 66.30 o 4 1 0 53563.27 51071.70 349.06 o 5 1 0 52103.06 54998.80 219.79 o 6 1 0 17162.63 18840.57 179.87 o 9 1 0 7586.46 7364.04 144.43 o 10 1 0 11493.24 11799.55 152.37 o 11 1 0 16558.13 16047.41 149.22 o 12 1 0 2318.77 2483.72 72.46 o 13 1 0 13511.01 13812.69 176.83 o 14 1 0 448.87 463.47 54.23 o 15 1 0 5543.87 5562.67 137.27 o 16 1 0 2852.47 2995.66 96.81 o 17 1 0 2304.32 2106.80 96.38 o 18 1 0 9419.54 9667.54 163.56 o 19 1 0 10480.25 10382.08 222.60 o 20 1 0 583.74 806.87 67.07 o 21 1 0 5854.94 6502.91 171.68 o 22 1 0 823.89 832.71 91.28 o 23 1 0 18.75 122.67 42.81 o 0 2 0 4681.23 2874.54 43.25 o 1 2 0 4.07 225.02 12.23 o 2 2 0 254.13 123.50 14.15 o 3 2 0 3169.39 3419.82 36.10 o 4 2 0 13395.96 12677.25 107.36 o 5 2 0 12449.94 12908.73 94.07 o 6 2 0 6532.76 6012.85 56.20 o 7 2 0 7470.90 7106.24 392.65 o 8 2 0 44780.06 45676.40 325.10 o 9 2 0 20368.59 21010.52 201.14 o 10 2 0 1008.53 1102.87 49.90 o 11 2 0 428.09 501.42 45.84 o 12 2 0 2726.21 2441.24 70.45 o 13 2 0 8099.67 8313.90 140.67 o 14 2 0 3802.08 3949.87 123.40 o 15 2 0 18107.96 18645.46 227.94 o 16 2 0 384.40 385.02 97.46 o 17 2 0 8928.92 9447.50 172.23 o 18 2 0 115.56 109.47 37.91 o 19 2 0 8057.68 8617.75 196.34 o 20 2 0 32.73 158.15 53.10 o 21 2 0 338.15 330.18 59.46 o 22 2 0 1154.66 1010.77 94.18 o 23 2 0 304.12 322.41 52.50 o 1 3 0 7861.68 7794.37 80.03 o 2 3 0 8404.27 7466.02 86.46 o 3 3 0 25165.66 23109.86 197.42 o 4 3 0 8770.39 8105.53 67.42 o 5 3 0 2738.14 2557.64 40.55 o 6 3 0 27873.47 28789.61 169.55 o 7 3 0 194.41 170.77 32.18 o 8 3 0 8994.09 10028.29 110.78 o 9 3 0 10788.59 11136.18 141.60 o 10 3 0 95.65 71.53 34.00 o 11 3 0 2387.69 2039.88 61.93 o 12 3 0 7041.55 6706.22 136.85 o 13 3 0 20862.45 21163.30 204.32 o 14 3 0 1568.70 1629.23 76.76 o 15 3 0 385.18 472.72 66.15 o 16 3 0 44.36 131.13 36.50 o 17 3 0 2685.82 2592.62 93.15 o 18 3 0 4227.85 4077.09 101.35 o 19 3 0 2931.95 2846.92 93.46 o 20 3 0 2015.90 1853.16 98.52 o 21 3 0 2128.92 2102.05 119.14 o 22 3 0 102.79 157.54 41.63 o 23 3 0 1404.01 1330.91 132.76 o 0 4 0 3932.47 3941.59 157.64 o 1 4 0 5065.59 5794.29 58.07 o 3 4 0 877.49 644.40 28.56 o 4 4 0 832.63 668.59 27.50 o 5 4 0 1438.03 1095.69 50.47 o 6 4 0 991.17 1310.74 39.43 o 7 4 0 9.41 299.30 77.55 o 8 4 0 9090.76 9057.76 132.70 o 9 4 0 21019.65 21376.35 132.66 o 10 4 0 4159.69 4332.40 67.02 o 11 4 0 5778.03 5612.98 117.52 o 12 4 0 3460.96 3682.47 96.75 o 13 4 0 37.58 43.17 35.42 o 14 4 0 9761.38 9943.91 189.70 o 15 4 0 236.47 220.76 42.24 o 16 4 0 104.20 187.37 43.45 o 17 4 0 91.61 124.15 31.02 o 18 4 0 5943.62 6078.22 155.01 o 19 4 0 2200.62 2271.96 135.60 o 20 4 0 710.18 666.08 63.61 o 21 4 0 76.31 103.14 35.81 o 22 4 0 388.60 322.38 106.94 o 1 5 0 16247.87 17233.82 163.44 o 2 5 0 102.36 58.87 10.91 o 3 5 0 5546.09 5617.78 96.92 o 4 5 0 16233.96 16431.92 215.36 o 5 5 0 46.30 72.85 20.21 o 6 5 0 10747.65 10556.58 159.38 o 7 5 0 2396.86 2601.50 48.28 o 8 5 0 1199.96 957.30 32.56 o 9 5 0 2890.59 2881.73 54.32 o 10 5 0 1.60 18.86 22.41 o 11 5 0 626.57 769.40 57.33 o 12 5 0 1307.33 1160.37 41.88 o 13 5 0 5481.08 5161.79 127.55 o 14 5 0 897.45 869.16 55.72 o 15 5 0 503.45 518.25 59.97 o 16 5 0 713.04 673.10 67.77 o 17 5 0 4907.00 4560.42 127.88 o 18 5 0 3485.23 3341.61 122.71 o 19 5 0 2219.70 2272.57 134.55 o 20 5 0 1156.37 1070.06 156.84 o 21 5 0 15.59 97.70 77.63 o 22 5 0 463.27 362.47 129.46 o 1 6 0 1864.06 2115.62 95.33 o 2 6 0 3890.76 5336.02 108.70 o 3 6 0 4878.59 5350.23 90.21 o 4 6 0 6500.81 6588.18 126.51 o 5 6 0 5427.54 5888.93 110.41 o 6 6 0 22262.81 22657.38 318.52 o 7 6 0 2155.50 1947.91 76.18 o 8 6 0 6765.73 6675.21 153.57 o 9 6 0 1722.79 1438.75 41.13 o 10 6 0 308.24 450.79 61.62 o 11 6 0 105.13 154.01 37.63 o 12 6 0 2522.95 2435.00 61.41 o 13 6 0 1266.72 1366.30 56.06 o 14 6 0 4568.93 4884.38 119.53 o 15 6 0 1815.85 1668.43 72.53 o 16 6 0 2615.31 2752.53 125.04 o 17 6 0 2987.93 2975.24 148.89 o 18 6 0 2288.78 1898.79 153.28 o 19 6 0 5.08 46.27 103.94 o 20 6 0 172.67 158.91 157.64 o 21 6 0 258.39 286.54 133.72 o 1 7 0 2249.36 2646.90 47.43 o 2 7 0 1.31 30.35 12.00 o 3 7 0 2396.87 2435.54 77.30 o 4 7 0 1.25 81.53 21.30 o 5 7 0 24.82 67.12 17.00 o 6 7 0 12131.38 12449.55 244.82 o 7 7 0 167.38 111.88 38.02 o 8 7 0 1306.21 1694.10 137.06 o 9 7 0 591.32 918.88 65.20 o 10 7 0 2817.33 3099.05 112.89 o 11 7 0 8774.10 8636.16 174.87 o 12 7 0 1061.79 1089.06 55.93 o 13 7 0 314.11 273.71 39.68 o 14 7 0 238.76 205.26 75.20 o 15 7 0 82.91 192.37 54.86 o 16 7 0 353.49 539.45 85.28 o 17 7 0 3053.38 2981.24 201.86 o 18 7 0 1525.41 1621.92 217.34 o 19 7 0 1101.49 945.12 159.58 o 20 7 0 772.22 950.08 237.66 o 0 8 0 14482.33 14204.52 277.42 o 1 8 0 415.39 474.84 31.84 o 2 8 0 0.07 86.64 18.61 o 3 8 0 44.68 138.39 25.04 o 4 8 0 4.17 31.66 16.25 o 5 8 0 3495.52 3558.06 88.16 o 6 8 0 681.51 872.50 56.14 o 7 8 0 7.47 45.86 18.49 o 8 8 0 254.19 270.14 51.37 o 9 8 0 43.26 163.25 140.73 o 10 8 0 3455.32 3546.76 132.87 o 11 8 0 1383.98 1429.62 103.77 o 12 8 0 1609.55 1826.78 94.35 o 13 8 0 585.76 514.86 79.25 o 14 8 0 155.57 203.00 50.87 o 15 8 0 9307.49 9396.13 242.07 o 16 8 0 1471.78 1543.73 133.83 o 17 8 0 1858.27 2263.42 596.81 o 18 8 0 555.02 446.30 81.74 o 19 8 0 21.52 4.41 99.16 o 20 8 0 158.39 259.48 142.22 o 1 9 0 2395.19 2562.92 61.11 o 2 9 0 37.70 53.12 20.52 o 3 9 0 3453.73 3293.65 92.74 o 4 9 0 252.95 492.17 48.90 o 5 9 0 318.03 269.77 33.84 o 6 9 0 1330.64 1400.30 52.76 o 7 9 0 473.74 546.51 61.68 o 8 9 0 1349.75 1636.68 94.14 o 9 9 0 1727.18 1728.32 86.36 o 10 9 0 132.17 169.52 42.67 o 11 9 0 492.45 364.61 66.70 o 12 9 0 124.14 91.89 36.32 o 13 9 0 2969.73 3197.10 212.41 o 14 9 0 1077.61 1178.90 122.03 o 15 9 0 158.34 158.80 73.90 o 16 9 0 31.47 -78.83 85.82 o 17 9 0 52.36 78.77 80.99 o 18 9 0 703.05 708.35 140.84 o 0 10 0 3921.34 3640.50 102.81 o 1 10 0 347.50 348.22 30.91 o 2 10 0 6020.83 6013.88 112.47 o 3 10 0 225.80 275.13 44.13 o 4 10 0 74.22 126.32 27.76 o 5 10 0 731.13 761.92 80.27 o 6 10 0 270.03 244.20 48.74 o 7 10 0 551.22 510.63 79.67 o 8 10 0 672.43 688.43 74.01 o 9 10 0 80.13 106.97 48.35 o 10 10 0 2726.97 2639.09 112.31 o 11 10 0 102.18 164.91 49.38 o 12 10 0 5840.10 5627.36 136.69 o 13 10 0 50.01 120.69 57.96 o 14 10 0 1001.37 1042.39 149.48 o 15 10 0 30.06 184.50 111.39 o 16 10 0 809.92 628.65 117.15 o 17 10 0 24.81 158.55 47.72 o 1 11 0 205.33 172.82 28.85 o 2 11 0 3431.41 3245.74 100.19 o 3 11 0 148.99 98.98 42.24 o 4 11 0 2302.83 2405.99 94.42 o 5 11 0 26.19 83.68 37.80 o 6 11 0 988.28 996.86 79.59 o 7 11 0 1.32 -45.85 45.85 o 8 11 0 4981.88 5487.05 169.40 o 9 11 0 706.51 699.89 167.74 o 10 11 0 24.14 72.66 38.06 o 11 11 0 503.24 613.23 74.16 o 12 11 0 378.69 302.02 84.38 o 13 11 0 1827.67 1599.21 152.36 o 14 11 0 871.48 908.57 128.67 o 15 11 0 46.85 65.71 52.38 o 0 12 0 188.46 189.28 88.79 o 1 12 0 56.67 114.45 80.42 o 2 12 0 112.13 143.45 69.58 o 3 12 0 561.25 597.81 77.02 o 4 12 0 303.82 238.81 49.10 o 5 12 0 298.63 296.05 52.91 o 6 12 0 2501.74 2519.27 99.76 o 7 12 0 5126.09 5048.72 202.06 o 8 12 0 17.67 70.32 41.21 o 9 12 0 230.44 288.53 112.50 o 10 12 0 1340.69 1567.27 183.19 o 11 12 0 77.27 134.70 57.13 o 12 12 0 112.29 242.48 88.42 o 13 12 0 699.36 746.94 119.06 o 14 12 0 281.00 232.39 110.59 o 1 13 0 1935.41 2114.23 161.31 o 2 13 0 765.67 893.00 158.17 o 3 13 0 946.74 1035.41 140.90 o 4 13 0 875.12 909.75 91.57 o 5 13 0 485.64 552.14 116.58 o 6 13 0 23.53 92.71 50.11 o 7 13 0 3.51 104.65 36.93 o 8 13 0 1.56 83.03 39.34 o 9 13 0 989.76 969.33 90.27 o 10 13 0 1575.26 1652.28 125.13 o 11 13 0 4853.25 4760.37 349.05 o 0 14 0 7111.80 7239.35 328.58 o 1 14 0 53.56 141.89 75.08 o 2 14 0 7084.96 7220.71 231.41 o 3 14 0 19.01 -39.21 80.98 o 4 14 0 333.49 347.13 121.47 o 5 14 0 1367.10 1503.81 155.34 o 6 14 0 456.76 524.34 137.41 o 7 14 0 2250.81 2321.41 157.47 o 8 14 0 1558.36 1364.56 120.35 o 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o 10 1 1 39.33 70.80 26.98 o 11 1 1 152.65 333.78 50.35 o 12 1 1 1240.11 1213.60 72.37 o 13 1 1 303.73 225.27 40.66 o 14 1 1 1942.21 1795.71 87.96 o 15 1 1 9374.83 9322.11 173.54 o 16 1 1 1908.92 2153.56 93.70 o 17 1 1 326.98 269.57 50.22 o 18 1 1 374.70 356.79 61.41 o 19 1 1 1347.14 1281.28 75.75 o 20 1 1 96.25 170.80 45.34 o 21 1 1 450.56 453.24 79.51 o 22 1 1 1401.64 1492.11 103.89 o 23 1 1 75.83 125.69 45.32 o -23 2 1 406.27 569.92 72.93 o -22 2 1 3212.10 3280.25 154.50 o -21 2 1 5.18 62.97 44.65 o -20 2 1 108.67 112.59 69.30 o -19 2 1 224.90 153.32 34.57 o -18 2 1 1169.13 1156.63 98.34 o -17 2 1 1874.21 2003.23 84.90 o -16 2 1 8968.63 9073.93 147.12 o -15 2 1 2674.09 2628.64 93.02 o -14 2 1 614.83 634.39 61.92 o -13 2 1 1361.14 1389.69 69.73 o -12 2 1 12.15 33.49 28.30 o -11 2 1 2330.60 2438.35 83.12 o -10 2 1 64.05 86.38 33.61 o -9 2 1 428.10 473.81 48.60 o -8 2 1 27482.13 28703.75 221.45 o -7 2 1 131.23 257.89 19.51 o -6 2 1 1435.55 1611.10 36.22 o -5 2 1 4600.14 4534.40 51.38 o -4 2 1 28654.62 29562.65 230.51 o -3 2 1 7582.33 8122.71 66.07 o -2 2 1 6917.01 6728.86 96.89 o -1 2 1 33062.85 33229.93 151.95 o 0 2 1 1220.05 870.38 12.91 o 1 2 1 6.74 130.89 7.41 o 2 2 1 21401.48 25205.78 240.73 o 3 2 1 15738.30 13721.03 86.26 o 4 2 1 56280.77 55910.17 176.07 o 5 2 1 199.77 165.24 23.06 o 6 2 1 7479.48 6748.09 78.66 o 7 2 1 1830.74 1910.72 70.37 o 8 2 1 9449.33 10589.05 218.33 o 9 2 1 2032.45 1734.32 92.94 o 10 2 1 2015.05 1919.42 70.22 o 11 2 1 679.39 586.94 45.73 o 12 2 1 4291.38 4128.75 99.45 o 13 2 1 2235.71 2312.02 98.19 o 14 2 1 1904.91 1770.63 71.80 o 15 2 1 4807.20 4727.06 138.75 o 16 2 1 713.52 727.15 71.85 o 17 2 1 1651.26 1633.40 77.48 o 18 2 1 6142.99 6432.51 129.22 o 19 2 1 622.58 543.88 71.22 o 20 2 1 59.66 52.78 55.02 o 21 2 1 1210.69 1051.23 93.51 o 22 2 1 181.48 161.79 30.88 o 23 2 1 116.12 151.78 43.88 o -23 3 1 266.19 184.67 78.12 o -22 3 1 2421.32 2293.95 147.42 o -21 3 1 12.28 27.09 58.94 o -20 3 1 4132.25 4334.02 143.42 o -19 3 1 64.45 103.32 33.94 o -18 3 1 7065.06 7114.66 162.85 o -17 3 1 1926.13 1755.05 72.87 o -16 3 1 28.31 107.09 31.25 o -15 3 1 1054.50 922.21 63.39 o -14 3 1 2180.68 2098.79 76.37 o -13 3 1 1108.39 1055.78 49.83 o -12 3 1 3362.16 3157.40 75.73 o -11 3 1 15222.01 15246.93 141.76 o -10 3 1 5316.15 5226.80 120.41 o -9 3 1 738.27 1161.70 63.85 o -8 3 1 265.56 591.03 26.91 o -7 3 1 5088.63 5981.31 97.23 o -6 3 1 397.23 288.70 25.47 o -5 3 1 3.88 31.98 18.65 o -4 3 1 14759.20 14061.33 136.91 o -3 3 1 9672.09 10401.23 116.02 o -2 3 1 3551.35 3707.33 56.59 o -1 3 1 146576.45 154705.55 447.59 o 0 3 1 2.27 63.65 13.13 o 1 3 1 925.30 1220.70 30.85 o 2 3 1 524.78 367.34 31.14 o 3 3 1 890.18 434.18 48.47 o 4 3 1 319.52 432.20 18.54 o 5 3 1 3074.03 3026.61 32.77 o 6 3 1 116.03 245.97 22.69 o 7 3 1 383.13 518.16 41.61 o 8 3 1 3283.17 3658.13 69.00 o 9 3 1 8646.16 9203.42 153.08 o 10 3 1 42.78 21.06 26.41 o 11 3 1 1904.90 2192.51 111.74 o 12 3 1 1891.36 1772.98 76.28 o 13 3 1 2430.94 2248.78 80.10 o 14 3 1 12150.79 12276.70 167.70 o 15 3 1 519.42 624.70 72.97 o 16 3 1 1593.27 1584.34 70.17 o 17 3 1 3466.70 3479.78 94.52 o 18 3 1 1395.64 1440.70 98.84 o 19 3 1 246.72 231.55 70.91 o 20 3 1 3099.77 3105.71 99.56 o 21 3 1 75.48 118.78 30.15 o 22 3 1 963.61 1091.30 117.73 o -23 4 1 818.01 791.71 94.95 o -22 4 1 567.92 536.46 79.89 o -21 4 1 1823.66 1789.76 101.73 o -20 4 1 378.87 458.53 67.00 o -19 4 1 2323.54 2305.64 86.73 o -18 4 1 3110.25 3165.80 104.97 o -17 4 1 143.58 92.47 38.88 o -16 4 1 1530.59 1597.26 67.62 o -15 4 1 1019.57 1169.86 74.75 o -14 4 1 6849.56 6803.37 171.90 o -13 4 1 1542.81 1584.26 66.04 o -12 4 1 4712.80 4873.76 98.13 o -11 4 1 539.87 598.91 45.89 o -10 4 1 2148.63 2227.78 76.89 o -9 4 1 3510.31 3560.48 64.51 o -8 4 1 6038.70 6474.35 91.66 o -7 4 1 1467.93 977.73 33.45 o -6 4 1 5658.22 4933.65 84.33 o -5 4 1 6267.08 7130.40 103.62 o -4 4 1 344.64 307.94 26.35 o -3 4 1 270.06 502.08 43.82 o -2 4 1 310.89 175.11 11.91 o -1 4 1 22281.99 22306.87 198.08 o 0 4 1 24797.62 25399.79 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