#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211507.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_2211507_Fobs loop_ _publ_author_name 'Sun, Jian-Hua' 'Feng, Xin' _publ_section_title ; Bis(2-aminonaphthalene-1-sulfonato-\kO)bis(1,10-phenanthroline-\k^2^N,N')cobalt(II) ; _journal_coeditor_code LH2232 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3370 _journal_page_last m3372 _journal_volume 62 _journal_year 2006 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.4684 _cell_length_b 12.4684 _cell_length_c 24.5098 _exptl_crystal_F_000 1780.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file lh2232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60321A in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.45 _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, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 10031.14 10921.78 173.78 o 0 2 0 5923.42 5967.28 84.71 o 1 2 0 6992.27 6770.68 56.64 o 2 2 0 2777.99 2888.58 37.51 o 1 3 0 11624.79 11549.13 96.06 o 2 3 0 2693.25 2785.89 25.06 o 3 3 0 4995.03 4777.79 61.41 o 0 4 0 1807.16 2116.58 30.20 o 1 4 0 3605.41 3503.83 31.08 o 2 4 0 25.06 31.83 3.10 o 3 4 0 1682.82 1521.96 28.26 o 4 4 0 822.82 739.65 15.14 o 1 5 0 3204.39 3293.44 31.99 o 2 5 0 209.04 238.62 25.17 o 3 5 0 2788.53 2935.99 27.74 o 4 5 0 2744.89 2463.05 25.48 o 5 5 0 1469.66 1462.51 25.06 o 0 6 0 27651.71 28598.03 322.12 o 1 6 0 5276.91 5374.98 50.60 o 2 6 0 2000.24 1986.36 20.34 o 3 6 0 1304.90 1352.68 18.66 o 4 6 0 1158.72 1186.94 33.23 o 5 6 0 866.39 948.78 23.36 o 6 6 0 61.87 65.01 9.10 o 1 7 0 1344.32 1262.85 16.13 o 2 7 0 54.42 35.65 5.13 o 3 7 0 1517.61 1588.14 30.60 o 4 7 0 5725.11 5513.27 53.84 o 5 7 0 1716.19 1667.05 22.83 o 6 7 0 1909.51 1874.57 22.95 o 7 7 0 814.94 763.03 20.83 o 0 8 0 2226.74 2305.63 42.04 o 1 8 0 408.37 364.72 10.72 o 2 8 0 82.14 107.69 7.12 o 3 8 0 281.94 303.87 11.84 o 4 8 0 23.52 22.91 6.54 o 5 8 0 4728.42 4736.02 50.13 o 6 8 0 75.69 84.32 8.31 o 7 8 0 6397.01 6285.37 107.04 o 8 8 0 1029.97 1098.06 31.07 o 1 9 0 1085.58 1045.32 18.90 o 2 9 0 213.36 196.35 14.42 o 3 9 0 224.83 215.89 10.06 o 4 9 0 1114.42 1092.49 21.23 o 5 9 0 249.77 233.27 12.08 o 6 9 0 80.04 88.69 9.31 o 7 9 0 8.06 1.45 8.71 o 8 9 0 1728.28 1767.46 30.82 o 9 9 0 250.35 258.20 20.44 o 0 10 0 655.48 611.24 21.96 o 1 10 0 423.21 426.00 12.92 o 2 10 0 672.52 655.69 16.38 o 3 10 0 177.85 199.20 13.01 o 4 10 0 213.87 217.60 12.29 o 5 10 0 1076.19 1041.76 22.97 o 6 10 0 21.43 11.17 10.30 o 7 10 0 156.73 168.66 13.52 o 8 10 0 238.57 229.39 16.99 o 9 10 0 21.09 11.59 15.28 o 10 10 0 295.64 280.89 36.00 o 1 11 0 35.30 31.35 9.21 o 2 11 0 46.18 43.54 9.49 o 3 11 0 163.21 159.48 11.49 o 4 11 0 334.82 362.46 16.95 o 5 11 0 29.65 29.16 11.11 o 6 11 0 384.32 391.66 16.27 o 7 11 0 6.44 3.10 12.50 o 8 11 0 2983.06 2984.94 50.43 o 9 11 0 511.15 498.59 24.73 o 0 12 0 1631.55 1624.11 39.97 o 1 12 0 23.53 24.16 10.30 o 2 12 0 1070.51 1005.67 22.08 o 3 12 0 298.23 316.03 16.49 o 4 12 0 1449.59 1464.03 31.15 o 5 12 0 1309.42 1308.71 30.27 o 6 12 0 21.02 16.18 14.07 o 7 12 0 336.95 325.21 19.18 o 8 12 0 37.70 46.44 18.29 o 1 13 0 399.79 384.05 19.27 o 2 13 0 0.84 0.15 13.44 o 3 13 0 508.98 456.95 21.64 o 4 13 0 242.22 219.71 18.87 o 5 13 0 55.16 35.96 16.85 o 6 13 0 5.33 17.43 16.69 o 7 13 0 283.96 312.99 23.21 o 0 14 0 371.72 308.43 27.78 o 1 14 0 118.88 104.58 16.66 o 2 14 0 1.74 -0.44 16.72 o 3 14 0 323.50 259.88 20.85 o 4 14 0 50.95 51.15 18.90 o 0 1 1 1403.31 997.98 73.52 o 1 1 1 4974.65 5276.70 51.63 o -1 2 1 2591.54 2492.01 51.38 o 0 2 1 687.17 560.25 9.20 o 1 2 1 2708.41 2646.21 36.95 o 2 2 1 475.93 426.04 6.83 o -2 3 1 5952.50 5880.79 53.46 o -1 3 1 1453.02 1423.38 20.89 o 0 3 1 51171.46 51382.29 504.50 o 1 3 1 1255.99 1304.44 22.81 o 2 3 1 6341.07 6371.35 61.04 o 3 3 1 1396.79 1344.36 13.87 o -3 4 1 6339.02 6149.15 60.80 o -2 4 1 2054.21 1992.29 19.04 o -1 4 1 5096.10 5396.13 45.14 o 0 4 1 24126.98 24645.34 243.46 o 1 4 1 4588.02 4838.37 46.15 o 2 4 1 1999.08 1906.55 18.72 o 3 4 1 5930.12 5673.56 50.29 o 4 4 1 1535.17 1250.47 21.96 o -4 5 1 1870.91 1822.83 19.93 o -3 5 1 5237.48 5208.88 47.99 o -2 5 1 2198.00 2321.96 31.02 o -1 5 1 1071.52 921.85 32.86 o 0 5 1 16868.95 16921.35 159.79 o 1 5 1 1297.73 1160.37 35.25 o 2 5 1 2527.53 2749.19 34.12 o 3 5 1 5285.25 5267.36 64.95 o 4 5 1 1736.49 1753.36 28.62 o 5 5 1 1861.86 1961.26 21.87 o -5 6 1 2440.76 2314.57 44.59 o -4 6 1 1643.28 1743.03 29.02 o -3 6 1 3896.14 4079.67 44.44 o -2 6 1 1156.36 1175.20 20.25 o -1 6 1 516.88 551.24 29.81 o 0 6 1 3359.19 3169.07 72.79 o 1 6 1 617.62 725.50 18.41 o 2 6 1 953.71 927.12 13.33 o 3 6 1 4265.63 4448.92 39.87 o 4 6 1 1500.21 1541.68 23.99 o 5 6 1 2600.57 2547.87 32.46 o 6 6 1 615.27 633.51 12.51 o -6 7 1 798.42 773.03 14.31 o -5 7 1 1112.62 1137.69 18.32 o -4 7 1 1075.80 1039.75 17.30 o -3 7 1 3303.79 3228.01 34.67 o -2 7 1 563.05 582.19 10.57 o -1 7 1 1414.77 1254.87 17.99 o 0 7 1 3643.53 3418.11 30.63 o 1 7 1 1401.00 1237.37 18.06 o 2 7 1 421.29 438.91 9.76 o 3 7 1 3418.91 3385.77 32.38 o 4 7 1 1140.94 1084.07 14.69 o 5 7 1 1000.21 998.35 16.49 o 6 7 1 851.45 796.04 14.39 o 7 7 1 148.83 138.92 8.53 o -7 8 1 1155.02 1114.76 19.50 o -6 8 1 705.52 657.44 14.99 o -5 8 1 58.32 56.56 7.55 o -4 8 1 2407.02 2382.13 28.75 o -3 8 1 1611.54 1570.80 28.70 o -2 8 1 1458.61 1492.58 27.16 o -1 8 1 3064.31 3001.50 35.81 o 0 8 1 2173.92 2108.42 25.41 o 1 8 1 2822.43 2790.53 30.36 o 2 8 1 1454.43 1459.25 18.88 o 3 8 1 1532.37 1496.99 21.07 o 4 8 1 2470.82 2435.38 26.06 o 5 8 1 58.71 58.24 7.04 o 6 8 1 724.33 691.16 14.33 o 7 8 1 1097.27 1121.27 31.51 o 8 8 1 137.70 149.74 13.86 o -8 9 1 49.75 61.17 12.07 o -7 9 1 250.82 279.28 15.34 o -6 9 1 784.98 771.02 19.37 o -5 9 1 112.62 144.75 10.86 o -4 9 1 1828.14 1755.76 28.19 o -3 9 1 277.49 271.39 11.53 o -2 9 1 6.68 9.76 7.25 o -1 9 1 550.53 514.64 13.55 o 0 9 1 1613.87 1603.19 29.53 o 1 9 1 675.53 619.25 14.80 o 2 9 1 0.76 1.09 7.14 o 3 9 1 296.00 303.31 11.07 o 4 9 1 1784.20 1819.12 26.84 o 5 9 1 80.40 79.83 8.21 o 6 9 1 728.82 727.54 18.51 o 7 9 1 240.42 239.80 11.46 o 8 9 1 38.30 44.91 10.59 o 9 9 1 1058.24 1033.47 23.15 o -9 10 1 8.91 15.83 14.76 o -8 10 1 270.59 289.74 17.59 o -7 10 1 566.45 563.29 20.42 o -6 10 1 11.39 9.84 10.63 o -5 10 1 2.89 2.57 9.61 o -4 10 1 160.86 173.84 11.71 o -3 10 1 1191.46 1151.77 22.62 o -2 10 1 330.45 347.35 12.35 o -1 10 1 535.27 545.75 14.46 o 0 10 1 95.40 97.92 9.63 o 1 10 1 453.87 469.27 13.92 o 2 10 1 372.56 408.93 16.79 o 3 10 1 1094.50 1089.73 21.01 o 4 10 1 210.21 209.24 12.20 o 5 10 1 10.54 7.66 9.92 o 6 10 1 5.57 4.93 10.66 o 7 10 1 625.15 605.71 18.52 o 8 10 1 253.93 277.75 17.65 o 9 10 1 7.17 7.17 15.17 o 10 10 1 3.11 -8.28 20.58 o -9 11 1 196.02 184.83 20.08 o -8 11 1 866.82 826.35 28.25 o -7 11 1 525.95 533.20 23.97 o -6 11 1 5.15 15.58 12.75 o -5 11 1 163.70 185.20 14.39 o -4 11 1 463.72 480.67 16.39 o -3 11 1 870.13 821.26 21.64 o -2 11 1 680.56 682.63 17.47 o -1 11 1 1039.52 1067.81 21.39 o 0 11 1 677.02 658.28 17.38 o 1 11 1 1073.13 1125.07 22.00 o 2 11 1 634.84 621.13 17.09 o 3 11 1 942.01 931.25 20.69 o 4 11 1 525.85 544.97 24.79 o 5 11 1 170.59 176.81 13.01 o 6 11 1 14.44 23.23 12.09 o 7 11 1 495.85 523.18 19.17 o 8 11 1 925.87 912.58 29.82 o 9 11 1 165.01 191.39 18.75 o -8 12 1 1345.20 1385.41 37.13 o -7 12 1 772.13 752.02 24.58 o -6 12 1 216.27 204.14 16.60 o -5 12 1 530.39 527.45 19.85 o -4 12 1 261.77 257.33 15.97 o -3 12 1 255.86 250.47 15.51 o -2 12 1 744.00 700.22 26.89 o -1 12 1 661.61 679.55 21.48 o 0 12 1 1159.70 1091.14 25.25 o 1 12 1 651.47 613.42 17.87 o 2 12 1 774.40 711.28 19.31 o 3 12 1 253.49 274.80 14.29 o 4 12 1 280.30 332.95 15.95 o 5 12 1 469.59 494.57 18.70 o 6 12 1 252.65 259.23 16.33 o 7 12 1 789.36 831.41 31.25 o 8 12 1 1339.30 1337.18 36.68 o -7 13 1 114.09 119.80 20.07 o -6 13 1 147.14 135.57 18.71 o -5 13 1 291.62 280.75 20.51 o -4 13 1 395.95 403.52 23.41 o -3 13 1 32.74 38.88 16.16 o -2 13 1 534.49 451.34 21.40 o -1 13 1 284.85 279.09 17.42 o 0 13 1 106.08 129.26 14.27 o 1 13 1 308.90 283.38 16.18 o 2 13 1 578.15 484.10 18.51 o 3 13 1 27.37 9.37 13.25 o 4 13 1 340.57 321.25 18.62 o 5 13 1 316.00 320.58 19.14 o 6 13 1 128.01 120.92 17.09 o 7 13 1 112.42 113.84 19.63 o -4 14 1 80.00 97.50 19.96 o -3 14 1 119.04 130.23 19.58 o -2 14 1 290.30 308.73 21.25 o -1 14 1 145.53 142.75 19.00 o 0 14 1 44.32 54.55 16.35 o 1 14 1 144.31 142.43 17.13 o 2 14 1 262.91 244.15 18.94 o 3 14 1 145.14 142.79 18.95 o 4 14 1 88.41 82.70 18.86 o 0 1 2 88317.14 76787.84 1355.84 o 1 1 2 10245.35 10864.39 97.97 o -1 2 2 219.77 189.42 7.67 o 0 2 2 2966.50 3450.07 40.65 o 1 2 2 142.85 125.92 4.05 o 2 2 2 1759.39 1717.66 15.99 o -2 3 2 858.17 873.57 26.14 o -1 3 2 5418.77 5192.34 61.15 o 0 3 2 133552.03 127905.80 1369.61 o 1 3 2 5249.46 5108.00 81.50 o 2 3 2 598.89 597.27 11.32 o 3 3 2 1629.01 1457.39 15.56 o -3 4 2 220.22 195.41 14.15 o -2 4 2 1203.22 1323.68 14.57 o -1 4 2 1154.06 1065.16 26.17 o 0 4 2 32894.91 34289.17 337.15 o 1 4 2 1083.12 1068.63 34.50 o 2 4 2 1338.49 1491.18 15.03 o 3 4 2 300.72 279.88 8.92 o 4 4 2 4304.79 3989.76 36.20 o -4 5 2 825.92 774.36 14.33 o -3 5 2 125.58 114.53 4.98 o -2 5 2 377.44 422.47 14.22 o -1 5 2 5323.23 5243.57 79.98 o 0 5 2 1235.92 1208.25 20.56 o 1 5 2 5202.95 5322.85 79.54 o 2 5 2 469.17 571.59 11.03 o 3 5 2 189.82 202.94 7.98 o 4 5 2 914.66 867.11 11.64 o 5 5 2 893.24 801.53 12.83 o -5 6 2 217.38 272.81 11.82 o -4 6 2 4353.51 4476.61 43.66 o -3 6 2 3346.59 3510.99 43.65 o -2 6 2 1120.33 1178.57 36.60 o -1 6 2 9548.62 9951.21 96.97 o 0 6 2 1203.95 1277.02 35.22 o 1 6 2 9853.47 10426.24 154.10 o 2 6 2 1086.13 1187.87 17.33 o 3 6 2 3314.50 3424.22 32.50 o 4 6 2 4730.00 4842.92 43.51 o 5 6 2 211.71 227.05 7.52 o 6 6 2 307.44 319.47 9.03 o -6 7 2 202.41 204.98 8.32 o -5 7 2 4640.12 4606.28 44.95 o -4 7 2 990.69 956.44 14.14 o -3 7 2 727.14 697.53 16.01 o -2 7 2 2148.01 2097.86 32.11 o -1 7 2 3717.72 3621.69 36.31 o 0 7 2 328.68 318.96 7.27 o 1 7 2 3814.37 3761.55 45.91 o 2 7 2 2202.33 2208.38 25.91 o 3 7 2 717.62 662.38 18.00 o 4 7 2 991.78 965.37 14.09 o 5 7 2 4541.66 4449.67 44.25 o 6 7 2 186.23 182.65 10.26 o 7 7 2 3797.80 3669.56 40.20 o -7 8 2 860.95 842.97 31.24 o -6 8 2 2331.95 2287.65 38.03 o -5 8 2 52.43 48.40 7.44 o -4 8 2 2371.42 2230.23 60.04 o -3 8 2 746.03 793.75 14.05 o -2 8 2 1059.91 1058.07 22.59 o -1 8 2 168.11 189.79 9.07 o 0 8 2 0.19 0.59 5.19 o 1 8 2 173.08 182.34 12.25 o 2 8 2 1109.84 1110.19 15.98 o 3 8 2 727.47 775.05 16.12 o 4 8 2 2487.86 2375.16 32.98 o 5 8 2 53.91 55.08 7.24 o 6 8 2 2278.51 2287.10 27.28 o 7 8 2 870.77 881.38 20.23 o 8 8 2 9626.75 9622.26 96.04 o -8 9 2 257.98 245.60 13.09 o -7 9 2 885.30 909.78 21.56 o -6 9 2 37.69 40.98 10.23 o -5 9 2 1365.44 1389.37 25.34 o -4 9 2 446.41 452.97 14.23 o -3 9 2 116.65 114.36 9.57 o -2 9 2 199.42 195.54 10.29 o -1 9 2 113.29 125.72 8.48 o 0 9 2 940.76 932.53 17.64 o 1 9 2 123.00 120.08 10.47 o 2 9 2 183.59 173.45 9.55 o 3 9 2 162.80 170.74 9.53 o 4 9 2 456.01 455.51 13.07 o 5 9 2 1432.84 1431.65 23.46 o 6 9 2 42.38 37.52 8.82 o 7 9 2 777.85 788.54 18.82 o 8 9 2 266.24 268.90 13.49 o 9 9 2 7.63 10.28 13.12 o -9 10 2 118.00 99.72 18.13 o -8 10 2 493.21 500.07 19.70 o -7 10 2 66.45 73.41 12.03 o -6 10 2 88.76 110.13 12.08 o -5 10 2 39.72 45.52 10.38 o -4 10 2 582.14 616.60 17.55 o -3 10 2 469.76 486.90 14.94 o -2 10 2 49.10 51.65 9.15 o -1 10 2 20.56 11.16 8.00 o 0 10 2 31.18 33.23 9.18 o 1 10 2 9.83 3.24 8.20 o 2 10 2 72.35 76.83 9.44 o 3 10 2 415.01 425.28 13.75 o 4 10 2 506.29 528.71 15.12 o 5 10 2 32.53 40.11 10.23 o 6 10 2 36.35 26.49 10.54 o 7 10 2 71.82 71.72 12.15 o 8 10 2 461.94 511.86 22.02 o 9 10 2 127.49 112.64 19.19 o 10 10 2 5.54 -6.11 19.48 o -9 11 2 241.00 315.70 22.10 o -8 11 2 116.11 115.35 17.69 o -7 11 2 1489.08 1432.55 31.99 o -6 11 2 65.02 71.15 13.18 o -5 11 2 1465.72 1437.35 30.05 o -4 11 2 242.14 265.44 17.06 o -3 11 2 160.94 160.53 13.18 o -2 11 2 4.25 11.15 10.46 o -1 11 2 118.59 124.24 12.56 o 0 11 2 380.99 367.44 13.73 o 1 11 2 126.20 115.64 10.37 o 2 11 2 5.48 -2.85 8.87 o 3 11 2 140.13 141.41 10.93 o 4 11 2 203.25 205.50 12.25 o 5 11 2 1425.79 1413.01 32.00 o 6 11 2 75.25 75.41 12.88 o 7 11 2 1498.46 1508.91 44.88 o 8 11 2 116.20 150.32 17.36 o 9 11 2 239.43 290.69 23.11 o -8 12 2 141.00 152.19 22.46 o -7 12 2 291.24 311.15 20.51 o -6 12 2 387.92 405.83 21.47 o -5 12 2 136.29 122.01 16.47 o -4 12 2 1041.10 994.65 29.38 o -3 12 2 956.08 960.58 28.21 o -2 12 2 357.27 328.71 18.78 o -1 12 2 1923.78 1775.10 43.01 o 0 12 2 3.42 -3.37 11.17 o 1 12 2 2024.09 1884.95 30.15 o 2 12 2 376.83 378.78 15.11 o 3 12 2 1043.00 1035.30 22.62 o 4 12 2 1009.94 954.23 22.71 o 5 12 2 132.37 131.80 14.01 o 6 12 2 345.81 380.65 18.02 o 7 12 2 296.71 304.64 19.67 o 8 12 2 157.78 172.36 20.91 o -7 13 2 62.42 73.82 19.82 o -6 13 2 94.70 70.12 18.66 o -5 13 2 436.17 427.33 22.82 o -4 13 2 599.14 598.87 24.50 o -3 13 2 8.60 15.57 16.08 o -2 13 2 118.74 100.38 16.41 o -1 13 2 63.01 61.55 15.58 o 0 13 2 1276.27 1188.02 29.32 o 1 13 2 59.92 67.22 12.62 o 2 13 2 181.79 165.56 13.65 o 3 13 2 7.64 15.51 12.50 o 4 13 2 598.56 595.54 22.25 o 5 13 2 440.91 397.82 20.02 o 6 13 2 91.44 90.93 17.09 o 7 13 2 45.45 39.23 19.38 o -4 14 2 102.61 116.40 19.74 o -3 14 2 155.94 114.47 18.37 o -2 14 2 21.33 22.29 16.86 o -1 14 2 75.75 96.67 18.29 o 0 14 2 146.29 110.80 18.01 o 1 14 2 75.91 82.98 16.04 o 2 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