#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210243.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_2210243_Fobs loop_ _publ_author_name 'Sharma, Raj Pal' 'Bala, Ritu' 'Sharma, Rajni' 'Bond, Andrew D.' _publ_section_title ; Hexaamminecobalt(III)--4-hydroxybenzenesulfonate--chloride--water (3/8/1/13) ; _journal_coeditor_code HB2105 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2113 _journal_page_last m2115 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.203 _cell_angle_gamma 90.000 _cell_length_a 22.9800 _cell_length_b 7.8559 _cell_length_c 26.5747 _exptl_crystal_F_000 2240.00 _reflns_d_resolution_high 0.7987 _[local]_cod_data_source_file hb2105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rs0402 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 666.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 214.45 235.69 25.65 o 6 0 0 30855.72 30565.74 1017.68 o 8 0 0 18929.82 18476.23 620.52 o 10 0 0 27051.95 26263.84 927.31 o 12 0 0 1829.86 1890.69 125.94 o 14 0 0 2606.30 2484.35 158.45 o 16 0 0 9615.13 8935.44 456.04 o 18 0 0 482.54 162.00 93.44 o 20 0 0 111.26 107.66 114.77 o 22 0 0 3025.68 3048.05 229.04 o 24 0 0 186.13 255.36 151.34 o 26 0 0 12.28 -36.06 210.75 o 3 1 0 5099.77 5016.70 140.05 o 4 1 0 37473.50 38830.41 1052.89 o 5 1 0 5332.64 5410.58 131.59 o 6 1 0 515.46 717.81 35.19 o 7 1 0 3561.64 3319.63 78.15 o 8 1 0 3030.80 2976.68 83.52 o 9 1 0 97.84 48.29 21.04 o 10 1 0 9394.36 9158.40 227.09 o 11 1 0 12.08 99.72 34.20 o 12 1 0 96.00 463.94 45.59 o 13 1 0 4627.99 4641.42 128.77 o 14 1 0 731.88 586.26 49.34 o 15 1 0 183.09 284.19 51.66 o 16 1 0 6303.30 5755.22 184.11 o 17 1 0 73.67 109.21 52.46 o 18 1 0 174.93 370.86 60.30 o 19 1 0 1889.94 1962.42 96.04 o 20 1 0 0.66 -21.14 64.98 o 21 1 0 134.20 131.74 76.46 o 22 1 0 1979.56 1933.96 110.65 o 23 1 0 256.03 317.67 83.99 o 24 1 0 6.63 68.50 117.26 o 25 1 0 1081.94 1310.78 148.51 o 26 1 0 44.93 150.32 162.51 o 0 2 0 313033.41 372094.50 17428.04 o 1 2 0 20286.24 19282.95 644.40 o 2 2 0 7410.81 6851.56 234.67 o 3 2 0 567.62 410.49 29.98 o 4 2 0 186.85 204.45 57.17 o 5 2 0 3165.52 2839.54 88.64 o 6 2 0 14109.88 14436.80 350.13 o 7 2 0 1319.27 1328.58 51.55 o 8 2 0 3483.95 3753.64 96.20 o 9 2 0 769.08 841.80 46.34 o 10 2 0 2874.11 2650.91 94.44 o 11 2 0 4746.41 4788.64 202.68 o 12 2 0 271.53 686.38 51.38 o 13 2 0 871.27 1426.04 104.83 o 14 2 0 1044.30 1126.11 62.23 o 15 2 0 1838.16 1933.58 192.06 o 16 2 0 154.48 279.98 57.24 o 17 2 0 1797.69 1866.84 92.15 o 18 2 0 493.36 778.45 72.51 o 19 2 0 440.01 320.24 66.31 o 20 2 0 2561.10 2604.64 119.21 o 21 2 0 10.99 79.89 72.90 o 22 2 0 97.64 232.46 108.59 o 23 2 0 59.85 -37.00 110.62 o 24 2 0 2402.83 2684.43 265.35 o 25 2 0 43.75 134.62 123.82 o 26 2 0 2126.26 2129.88 224.47 o 1 3 0 3331.47 3512.11 95.67 o 2 3 0 1937.32 1581.64 45.72 o 3 3 0 2646.33 2658.76 67.79 o 4 3 0 50398.38 50601.43 1101.25 o 5 3 0 235.54 394.66 31.12 o 6 3 0 565.88 1056.07 55.84 o 7 3 0 1283.36 1369.39 89.24 o 8 3 0 5990.26 6216.01 232.36 o 9 3 0 1742.86 2115.44 69.94 o 10 3 0 23618.16 23606.44 575.61 o 11 3 0 2070.02 2176.60 72.87 o 12 3 0 587.87 513.76 44.90 o 13 3 0 78.01 109.36 72.93 o 14 3 0 36.12 -0.06 51.01 o 15 3 0 1684.15 1875.14 91.04 o 16 3 0 703.50 831.14 78.21 o 17 3 0 241.33 389.26 71.64 o 18 3 0 125.71 148.72 69.30 o 19 3 0 261.79 537.25 90.12 o 20 3 0 726.24 963.26 128.48 o 21 3 0 2024.33 2029.34 136.61 o 22 3 0 1047.08 1101.30 161.49 o 23 3 0 559.90 495.62 128.89 o 24 3 0 399.56 388.94 135.26 o 25 3 0 2.21 221.93 186.88 o 0 4 0 65069.51 76302.89 1838.51 o 1 4 0 2142.56 1910.28 66.44 o 2 4 0 5586.32 6261.14 133.48 o 3 4 0 4358.22 4170.74 103.18 o 4 4 0 13338.17 12882.57 289.25 o 5 4 0 686.45 789.93 48.07 o 6 4 0 5120.33 4852.77 132.93 o 7 4 0 1016.65 1449.46 69.32 o 8 4 0 3693.27 3352.60 128.52 o 9 4 0 12.27 8.39 45.76 o 10 4 0 1995.83 1783.12 102.18 o 11 4 0 1390.89 1478.41 74.03 o 12 4 0 144.96 263.22 48.52 o 13 4 0 497.49 583.02 73.89 o 14 4 0 17.84 -33.41 71.94 o 15 4 0 1941.22 2024.41 121.22 o 16 4 0 862.78 997.61 115.79 o 17 4 0 224.86 118.21 88.57 o 18 4 0 2978.97 2972.78 205.68 o 19 4 0 0.08 -91.13 91.13 o 20 4 0 918.63 1011.11 210.75 o 21 4 0 23.31 76.48 114.27 o 22 4 0 1455.32 1568.53 144.35 o 23 4 0 851.78 1056.80 141.30 o 24 4 0 0.44 312.83 188.92 o 1 5 0 1213.73 1941.80 102.50 o 2 5 0 1967.64 2034.27 64.72 o 3 5 0 7923.48 7551.34 178.17 o 4 5 0 4056.89 3705.94 97.43 o 5 5 0 92.93 68.84 35.91 o 6 5 0 95.21 63.76 51.01 o 7 5 0 213.29 889.19 175.46 o 8 5 0 857.48 674.54 115.66 o 9 5 0 210.24 247.24 66.22 o 10 5 0 5176.26 5246.76 215.54 o 11 5 0 1487.98 1526.79 85.65 o 12 5 0 47.85 74.08 58.98 o 13 5 0 1352.93 1253.85 203.39 o 14 5 0 133.76 146.86 77.52 o 15 5 0 125.09 82.49 93.95 o 16 5 0 1119.23 1017.58 110.84 o 17 5 0 193.32 118.03 95.34 o 18 5 0 108.08 229.40 107.95 o 19 5 0 1091.51 1051.25 138.89 o 20 5 0 666.65 581.70 253.41 o 21 5 0 112.21 95.76 136.35 o 22 5 0 218.02 31.99 182.82 o 23 5 0 400.60 435.73 195.01 o 0 6 0 10043.31 11923.71 353.84 o 1 6 0 3174.94 3884.66 97.73 o 2 6 0 2922.22 2991.02 90.01 o 3 6 0 3058.32 3098.28 91.54 o 4 6 0 46.03 19.75 43.19 o 5 6 0 4486.38 4685.80 127.11 o 6 6 0 60.59 293.54 47.48 o 7 6 0 74.69 319.16 57.39 o 8 6 0 236.70 367.11 66.46 o 9 6 0 108.25 24.73 65.17 o 10 6 0 114.94 -14.82 115.03 o 11 6 0 581.91 909.59 101.41 o 12 6 0 4.73 -43.79 87.32 o 13 6 0 8.11 11.22 91.75 o 14 6 0 356.41 386.19 102.94 o 15 6 0 443.31 334.61 99.98 o 16 6 0 198.28 380.62 112.14 o 17 6 0 270.04 114.32 116.40 o 18 6 0 520.26 706.70 128.99 o 19 6 0 11.67 231.31 129.30 o 20 6 0 1687.42 1851.58 216.85 o 21 6 0 20.30 -18.28 189.42 o 1 7 0 3364.32 3551.20 95.13 o 2 7 0 275.22 317.59 46.81 o 3 7 0 23.06 23.31 46.73 o 4 7 0 3709.60 3506.56 107.04 o 5 7 0 155.97 374.81 63.74 o 6 7 0 2.53 79.83 54.87 o 7 7 0 620.72 580.85 70.00 o 8 7 0 219.23 243.57 77.99 o 9 7 0 798.97 715.80 86.24 o 10 7 0 1715.27 1358.36 280.33 o 11 7 0 8.63 139.15 132.55 o 12 7 0 93.70 183.69 97.67 o 13 7 0 5.60 126.30 118.07 o 14 7 0 266.92 276.85 109.65 o 15 7 0 195.07 189.31 115.96 o 16 7 0 99.91 -27.34 124.36 o 17 7 0 45.16 113.75 131.08 o 18 7 0 51.62 283.88 185.36 o 0 8 0 2227.77 2530.71 159.11 o 1 8 0 363.18 467.83 59.50 o 2 8 0 5.32 41.75 62.02 o 3 8 0 43.50 91.15 55.94 o 4 8 0 553.86 506.75 60.13 o 5 8 0 578.79 651.80 68.30 o 6 8 0 1077.52 1299.94 77.46 o 7 8 0 50.34 30.44 71.87 o 8 8 0 139.26 16.65 90.48 o 9 8 0 0.74 -7.69 99.54 o 10 8 0 78.41 -17.77 171.14 o 11 8 0 0.60 255.95 183.84 o 12 8 0 673.50 626.67 201.10 o 13 8 0 0.55 125.45 130.50 o 14 8 0 219.43 303.76 135.06 o 15 8 0 4.13 -21.33 185.87 o 1 9 0 4.27 28.92 67.19 o 2 9 0 501.54 414.23 68.46 o 3 9 0 487.19 656.60 71.15 o 4 9 0 1009.34 1073.52 78.16 o 5 9 0 1387.66 1240.86 81.56 o 6 9 0 60.42 57.93 73.04 o 7 9 0 83.31 35.80 105.57 o 8 9 0 439.80 516.58 138.00 o 9 9 0 15.22 -14.31 124.36 o -25 0 1 3028.04 2675.81 261.03 o -23 0 1 251.85 449.00 101.50 o -21 0 1 568.98 510.38 121.37 o -19 0 1 756.86 1108.11 125.44 o -17 0 1 3129.72 2935.31 193.99 o -15 0 1 1208.01 811.02 103.09 o -13 0 1 184.41 116.30 74.14 o -9 0 1 5367.98 5048.98 180.54 o -7 0 1 3203.13 3172.23 116.55 o -5 0 1 23294.79 24249.85 1142.64 o 5 0 1 2064.81 2038.46 76.85 o 7 0 1 17108.55 15765.06 529.67 o 9 0 1 115.65 21.44 29.58 o 11 0 1 404.00 174.19 60.43 o 13 0 1 371.38 351.93 79.22 o 15 0 1 2076.59 2033.39 149.81 o 17 0 1 4779.25 5293.21 301.15 o 19 0 1 10260.43 10694.59 551.51 o 21 0 1 3271.08 3316.19 235.64 o 23 0 1 1854.04 1888.75 145.88 o 25 0 1 122.66 284.64 311.81 o -26 1 1 329.26 112.74 182.31 o -25 1 1 605.97 1017.20 210.75 o -24 1 1 444.39 290.47 118.43 o -23 1 1 408.10 468.33 112.68 o -22 1 1 128.11 204.70 94.19 o -21 1 1 1039.26 662.06 82.26 o -20 1 1 220.11 258.60 68.39 o -19 1 1 4779.82 3835.02 142.46 o -18 1 1 142.65 250.26 137.03 o -17 1 1 392.25 338.31 55.40 o -16 1 1 122.19 65.58 50.13 o -15 1 1 7138.23 6618.64 176.09 o -14 1 1 874.72 917.15 50.82 o -13 1 1 9660.01 9009.02 229.43 o -12 1 1 888.21 1478.90 66.63 o -11 1 1 4535.14 5033.93 192.54 o -10 1 1 3900.59 3699.22 88.78 o -9 1 1 4941.97 4924.06 112.37 o -8 1 1 9506.91 9857.23 215.25 o -7 1 1 4981.47 5335.75 133.97 o -6 1 1 143.31 191.79 24.02 o -5 1 1 4508.35 4494.58 127.15 o -4 1 1 326.62 417.55 34.14 o -3 1 1 5396.55 5208.70 178.29 o 3 1 1 8420.77 8363.10 199.33 o 4 1 1 8522.64 8357.90 199.83 o 5 1 1 4869.69 5069.57 123.91 o 6 1 1 1512.76 2934.42 69.23 o 7 1 1 18288.16 18680.66 401.89 o 8 1 1 1163.70 1341.22 56.52 o 9 1 1 80.22 200.34 27.35 o 10 1 1 56.97 26.69 21.43 o 11 1 1 910.58 1241.01 73.05 o 12 1 1 2141.94 2833.36 104.69 o 13 1 1 136.63 404.47 47.80 o 14 1 1 303.10 374.24 46.40 o 15 1 1 1809.65 1846.00 83.79 o 16 1 1 49.47 32.66 52.28 o 17 1 1 0.10 -36.44 53.54 o 18 1 1 768.28 964.07 72.10 o 19 1 1 335.97 422.98 70.99 o 20 1 1 17.70 -50.71 70.63 o 21 1 1 2731.44 2345.29 143.90 o 22 1 1 642.79 608.97 83.98 o 23 1 1 876.28 726.26 96.61 o 24 1 1 477.70 418.02 96.99 o 25 1 1 43.86 110.85 105.16 o 26 1 1 277.63 425.06 193.99 o -25 2 1 1443.32 1357.63 152.21 o -24 2 1 28.61 -75.31 116.76 o -23 2 1 3832.30 3375.56 184.90 o -22 2 1 82.66 249.99 159.46 o -21 2 1 498.77 726.13 107.55 o -20 2 1 1.53 -5.37 82.71 o -19 2 1 277.18 355.34 68.95 o -18 2 1 1860.97 1808.77 119.26 o -17 2 1 1096.07 938.31 69.21 o -16 2 1 1106.44 871.68 111.61 o -15 2 1 2117.83 2302.12 82.56 o -14 2 1 1.03 227.06 57.19 o -13 2 1 2851.55 2646.12 100.64 o -12 2 1 1.38 457.02 51.08 o -11 2 1 2287.74 2017.42 134.29 o -10 2 1 0.44 -19.56 41.10 o -9 2 1 10063.40 10220.25 293.36 o -8 2 1 3699.61 3647.83 97.49 o -7 2 1 284.13 921.73 78.21 o -6 2 1 8075.60 11928.68 290.68 o -5 2 1 18048.83 19600.74 548.48 o -4 2 1 15729.72 17027.33 570.60 o -3 2 1 89.64 102.07 21.94 o -2 2 1 602.98 482.53 38.09 o -1 2 1 9188.41 9441.25 451.47 o 0 2 1 24428.13 27926.60 1316.32 o 1 2 1 3250.93 3062.28 109.88 o 2 2 1 152.99 226.75 27.10 o 3 2 1 146.48 72.97 28.69 o 4 2 1 14938.33 14103.13 341.02 o 5 2 1 6238.99 6101.90 152.07 o 6 2 1 1791.50 2411.95 68.03 o 7 2 1 15871.56 16492.71 355.80 o 8 2 1 53.93 50.03 22.80 o 9 2 1 913.28 1095.91 71.17 o 10 2 1 348.07 659.84 40.10 o 11 2 1 7906.41 8075.65 238.78 o 12 2 1 2209.64 1969.17 142.50 o 13 2 1 4566.21 4377.35 171.24 o 14 2 1 813.87 845.42 62.49 o 15 2 1 551.21 563.63 55.35 o 16 2 1 163.63 548.00 111.93 o 17 2 1 3932.40 3787.39 140.82 o 18 2 1 82.88 336.43 68.55 o 19 2 1 1555.72 1681.28 93.07 o 20 2 1 152.76 183.70 77.01 o 21 2 1 877.76 794.19 87.12 o 22 2 1 350.33 424.59 86.60 o 23 2 1 6321.70 5918.99 266.23 o 24 2 1 45.02 233.53 191.20 o 25 2 1 5.37 -66.98 134.27 o -25 3 1 116.98 224.97 186.38 o -24 3 1 2.79 -43.06 268.90 o -23 3 1 121.61 -90.96 105.20 o -22 3 1 309.02 330.82 116.79 o -21 3 1 448.90 718.74 191.96 o -20 3 1 62.00 46.36 98.72 o -19 3 1 491.14 608.84 100.19 o -18 3 1 182.79 351.79 83.57 o -17 3 1 34.74 -16.57 72.51 o -16 3 1 794.79 795.02 103.00 o -15 3 1 4100.91 3875.13 121.46 o -14 3 1 11.92 70.41 45.78 o -13 3 1 6135.96 5634.81 154.61 o -12 3 1 2976.10 2862.27 115.15 o -11 3 1 46.80 228.86 38.15 o -10 3 1 3472.87 3428.54 101.02 o -9 3 1 7796.81 7588.48 225.99 o -8 3 1 102.90 247.57 38.40 o -7 3 1 10040.83 10558.68 303.09 o -6 3 1 67.05 162.28 32.50 o -5 3 1 11162.57 10970.64 222.25 o -4 3 1 20556.08 20926.69 416.80 o -3 3 1 21164.23 21479.86 470.88 o -2 3 1 25226.98 25415.57 625.91 o -1 3 1 6848.72 7210.68 183.91 o 0 3 1 614.84 702.98 29.24 o 1 3 1 9146.62 9053.10 228.00 o 2 3 1 965.93 1224.78 57.53 o 3 3 1 2302.42 2298.04 77.10 o 4 3 1 7346.88 6401.08 146.30 o 5 3 1 2515.06 2583.48 73.75 o 6 3 1 981.43 1026.96 59.64 o 7 3 1 31883.87 32546.43 909.18 o 8 3 1 5001.57 5351.06 139.97 o 9 3 1 22891.39 21772.70 530.36 o 10 3 1 388.48 302.93 37.53 o 11 3 1 2222.25 2693.21 135.83 o 12 3 1 2059.99 1913.10 115.30 o 13 3 1 2759.21 2368.18 123.68 o 14 3 1 367.55 459.90 60.13 o 15 3 1 552.77 525.58 62.90 o 16 3 1 171.03 208.95 61.73 o 17 3 1 278.61 357.46 85.69 o 18 3 1 261.74 313.14 74.09 o 19 3 1 92.28 81.70 74.01 o 20 3 1 1191.28 1118.37 125.71 o 21 3 1 37.25 67.36 107.28 o 22 3 1 361.27 151.98 111.32 o 23 3 1 1507.39 1544.06 150.61 o 24 3 1 84.66 160.83 159.72 o 25 3 1 497.51 457.06 203.14 o -24 4 1 22.51 140.67 189.42 o -23 4 1 307.59 322.03 127.66 o -22 4 1 2.55 63.72 121.99 o -21 4 1 512.97 345.15 115.61 o -20 4 1 118.21 19.03 94.01 o -19 4 1 25.62 405.97 126.71 o -18 4 1 637.99 904.42 108.10 o -17 4 1 392.36 480.21 87.36 o -16 4 1 4031.06 3806.18 174.72 o -15 4 1 1511.00 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