#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207800.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_2207800_Fobs loop_ _publ_author_name 'Fan, Sai-Rong' 'Xiao, Hong-Ping' 'Zhu, Long-Guan' _publ_section_title ; Bis(\m-5-sulfonatosalicylato)bis[bis(1,10-phenanthroline)cadmium(II)] monohydrate ; _journal_coeditor_code IS6151 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m18 _journal_page_last m20 _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 100.778 _cell_angle_gamma 90.000 _cell_length_a 15.1984 _cell_length_b 9.8340 _cell_length_c 18.9902 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file is6151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h84m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.78 _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 2 0 0 11611.32 12505.78 166.15 o 4 0 0 3129.04 3737.73 55.81 o 6 0 0 8053.93 8083.98 115.68 o 8 0 0 2727.48 3014.17 53.14 o 10 0 0 9833.08 9910.64 146.94 o 12 0 0 152.86 150.69 12.86 o 14 0 0 6284.57 6791.96 204.07 o 16 0 0 4105.40 4095.91 147.09 o 1 1 0 414.75 503.27 11.26 o 2 1 0 525.53 562.21 9.89 o 3 1 0 2917.23 2993.69 29.28 o 4 1 0 5763.23 5841.92 58.99 o 5 1 0 5093.24 5419.79 56.37 o 6 1 0 8256.36 7989.95 81.14 o 7 1 0 421.73 393.08 9.78 o 8 1 0 21219.90 21953.96 211.28 o 9 1 0 104.09 97.09 6.46 o 10 1 0 9332.43 9724.88 102.60 o 11 1 0 45.59 38.17 5.40 o 12 1 0 493.71 470.55 16.80 o 13 1 0 116.84 134.25 12.34 o 14 1 0 214.81 248.26 15.85 o 15 1 0 16.35 18.90 8.46 o 16 1 0 323.22 335.59 28.97 o 17 1 0 149.70 181.22 56.69 o 0 2 0 3932.46 4147.38 102.53 o 1 2 0 2867.18 3064.81 55.44 o 2 2 0 5877.16 5840.23 70.49 o 3 2 0 350.92 334.80 7.87 o 4 2 0 2424.29 2449.99 28.76 o 5 2 0 1418.60 1334.88 27.77 o 6 2 0 4741.99 4963.70 59.63 o 7 2 0 31.95 39.32 5.47 o 8 2 0 57.10 64.82 5.08 o 9 2 0 806.77 716.08 15.42 o 10 2 0 4336.61 4265.60 52.20 o 11 2 0 17.85 30.64 6.25 o 12 2 0 1460.69 1383.78 33.00 o 13 2 0 133.39 158.26 13.36 o 14 2 0 3004.50 3049.58 57.39 o 15 2 0 1241.56 1154.20 33.03 o 16 2 0 1898.58 1872.31 51.85 o 17 2 0 62.87 84.76 24.54 o 1 3 0 2264.57 2314.24 46.11 o 2 3 0 75.58 93.71 5.17 o 3 3 0 1276.67 1219.16 20.88 o 4 3 0 9598.68 10091.61 120.95 o 5 3 0 1082.20 1118.44 17.59 o 6 3 0 13271.73 13921.68 150.90 o 7 3 0 2206.09 2086.94 31.73 o 8 3 0 4372.40 4258.20 55.81 o 9 3 0 3113.54 3152.49 52.80 o 10 3 0 6707.31 6609.92 95.75 o 11 3 0 1613.62 1594.83 35.78 o 12 3 0 1234.42 1289.17 48.24 o 13 3 0 198.26 216.28 15.42 o 14 3 0 319.11 371.71 20.13 o 15 3 0 1.04 3.29 9.39 o 16 3 0 92.67 129.29 16.87 o 17 3 0 71.52 129.19 26.51 o 0 4 0 9840.72 10224.19 246.94 o 1 4 0 3492.96 3613.96 70.02 o 2 4 0 8338.26 8451.36 103.72 o 3 4 0 1774.50 1707.51 28.54 o 4 4 0 5695.80 5640.49 73.82 o 5 4 0 982.32 992.34 20.25 o 6 4 0 3148.81 3489.22 46.31 o 7 4 0 585.36 569.77 15.35 o 8 4 0 86.60 121.61 10.15 o 9 4 0 282.02 281.08 15.04 o 10 4 0 2364.99 2332.34 45.77 o 11 4 0 803.70 756.02 40.59 o 12 4 0 2797.31 2733.82 53.42 o 13 4 0 801.75 815.00 35.13 o 14 4 0 951.36 923.24 35.31 o 15 4 0 420.41 478.02 27.95 o 16 4 0 913.74 933.73 37.62 o 1 5 0 437.98 474.07 18.52 o 2 5 0 1.80 2.88 3.11 o 3 5 0 2617.74 2563.27 40.52 o 4 5 0 5551.53 5672.95 76.17 o 5 5 0 2630.88 2560.75 41.15 o 6 5 0 6787.23 6937.47 109.55 o 7 5 0 2932.06 2921.77 71.65 o 8 5 0 3002.91 2976.31 74.38 o 9 5 0 4154.43 4079.63 78.17 o 10 5 0 4711.96 4766.04 88.97 o 11 5 0 1076.37 1078.32 35.66 o 12 5 0 1004.02 974.89 43.48 o 13 5 0 7.65 11.79 11.20 o 14 5 0 152.71 134.56 21.18 o 15 5 0 3.93 19.51 13.62 o 16 5 0 2.73 13.46 12.46 o 0 6 0 3801.99 3616.69 107.75 o 1 6 0 3233.86 3132.24 55.25 o 2 6 0 4176.45 4166.69 60.86 o 3 6 0 15927.87 16324.87 195.95 o 4 6 0 1750.25 1628.06 31.29 o 5 6 0 225.71 232.48 15.50 o 6 6 0 669.15 678.69 32.79 o 7 6 0 318.13 313.77 18.86 o 8 6 0 28.35 36.12 11.94 o 9 6 0 317.67 356.42 21.50 o 10 6 0 133.72 126.34 15.05 o 11 6 0 3358.41 3271.77 90.79 o 12 6 0 603.90 567.16 37.49 o 13 6 0 1690.19 1694.55 74.25 o 14 6 0 640.41 573.30 39.43 o 15 6 0 459.57 439.89 36.69 o 1 7 0 1747.43 1798.54 48.87 o 2 7 0 6464.34 6679.19 91.48 o 3 7 0 3479.97 3288.90 119.45 o 4 7 0 1889.85 1881.37 44.33 o 5 7 0 1828.60 1766.10 61.86 o 6 7 0 184.12 172.67 15.04 o 7 7 0 1387.36 1256.68 80.22 o 8 7 0 1015.03 969.93 37.48 o 9 7 0 1086.46 1140.55 65.84 o 10 7 0 24.60 47.36 14.54 o 11 7 0 199.10 225.31 26.02 o 12 7 0 268.11 292.49 29.80 o 13 7 0 217.17 263.82 29.47 o 14 7 0 227.89 225.55 28.66 o 0 8 0 3911.51 3808.29 83.07 o 1 8 0 2267.94 2232.24 36.90 o 2 8 0 84.37 85.97 11.14 o 3 8 0 1462.89 1440.54 38.75 o 4 8 0 9.51 12.71 8.68 o 5 8 0 2165.67 2145.68 51.17 o 6 8 0 1363.49 1218.09 46.22 o 7 8 0 255.53 257.44 20.23 o 8 8 0 4.22 6.12 11.60 o 9 8 0 367.87 362.76 33.56 o 10 8 0 362.98 397.08 32.73 o 11 8 0 345.71 385.04 33.39 o 12 8 0 101.82 147.81 25.24 o 1 9 0 794.21 757.52 27.59 o 2 9 0 49.88 59.95 10.57 o 3 9 0 1720.00 1646.35 76.48 o 4 9 0 2.21 13.79 11.01 o 5 9 0 865.69 852.57 31.34 o 6 9 0 115.98 157.21 20.98 o 7 9 0 5284.79 5267.57 127.82 o 8 9 0 830.55 819.57 43.13 o 9 9 0 1723.86 1662.37 64.12 o 10 9 0 132.73 165.71 24.18 o 11 9 0 207.95 228.65 29.32 o 0 10 0 96.75 101.82 25.95 o 1 10 0 2986.27 3001.98 65.00 o 2 10 0 262.55 279.97 20.41 o 3 10 0 1262.23 1301.93 40.10 o 4 10 0 259.23 285.76 27.30 o 5 10 0 252.88 289.39 39.07 o 6 10 0 92.67 160.07 33.28 o 7 10 0 40.47 45.94 15.13 o 8 10 0 5.63 40.44 18.55 o 9 10 0 307.24 367.67 34.59 o 1 11 0 367.59 368.09 46.68 o 2 11 0 47.88 70.23 27.78 o 3 11 0 459.66 490.50 47.53 o 4 11 0 7.54 28.63 17.91 o 5 11 0 331.80 414.63 47.53 o 6 11 0 100.59 107.92 21.03 o -17 0 1 102.86 151.32 30.60 o -15 0 1 604.46 664.67 47.67 o -13 0 1 45.83 66.99 10.46 o -11 0 1 10252.43 10072.50 151.34 o -9 0 1 13019.64 12752.88 181.89 o -7 0 1 2362.69 1984.46 45.93 o -5 0 1 4161.63 4140.09 62.75 o -3 0 1 63538.97 61344.96 876.39 o -1 0 1 171.27 67.91 8.18 o 1 0 1 8666.30 9373.22 217.18 o 3 0 1 43944.64 44660.15 498.49 o 5 0 1 4736.68 4263.00 64.38 o 7 0 1 55894.66 58973.20 772.74 o 9 0 1 8519.38 9039.30 133.99 o 11 0 1 6072.34 5924.03 97.10 o 13 0 1 1826.75 1804.42 43.67 o 15 0 1 71.62 97.03 25.39 o 17 0 1 179.08 190.11 33.42 o -17 1 1 2210.60 2583.65 111.41 o -16 1 1 730.81 753.04 38.26 o -15 1 1 2592.15 2674.23 53.07 o -14 1 1 195.58 184.15 14.25 o -13 1 1 4348.64 4147.64 60.42 o -12 1 1 44.74 53.55 6.37 o -11 1 1 1427.63 1391.23 24.54 o -10 1 1 2727.31 2716.94 37.14 o -9 1 1 82.69 84.65 6.20 o -8 1 1 219.90 226.76 8.49 o -7 1 1 6179.83 6337.53 67.36 o -6 1 1 1307.96 1436.66 20.26 o -5 1 1 964.61 1058.42 18.40 o -4 1 1 3507.36 3564.01 38.16 o -3 1 1 23667.68 24758.63 252.73 o -2 1 1 796.75 864.81 13.56 o -1 1 1 73637.91 66489.23 769.73 o 0 1 1 102.61 139.59 6.56 o 1 1 1 13493.00 14714.19 238.44 o 2 1 1 1863.65 1825.02 29.80 o 3 1 1 22584.77 23081.71 213.26 o 4 1 1 10585.92 10826.87 96.08 o 5 1 1 6701.48 6927.73 64.50 o 6 1 1 1401.01 1450.21 20.34 o 7 1 1 1903.02 1919.99 25.99 o 8 1 1 3865.23 4026.81 47.12 o 9 1 1 1422.42 1466.99 23.38 o 10 1 1 925.04 967.78 18.92 o 11 1 1 2124.45 2049.92 42.75 o 12 1 1 575.99 552.33 19.48 o 13 1 1 7157.23 7038.15 102.26 o 14 1 1 28.30 28.33 8.18 o 15 1 1 3448.47 3713.16 113.46 o 16 1 1 0.15 25.84 14.74 o 17 1 1 682.42 713.16 38.99 o -17 2 1 23.81 44.85 20.59 o -16 2 1 1.64 0.92 9.62 o -15 2 1 100.25 98.75 12.06 o -14 2 1 25.66 26.65 8.02 o -13 2 1 996.38 995.47 27.93 o -12 2 1 27.57 31.45 6.44 o -11 2 1 3673.13 3599.89 47.07 o -10 2 1 274.13 291.51 12.48 o -9 2 1 14056.26 14550.76 145.81 o -8 2 1 3423.63 3522.58 47.15 o -7 2 1 13468.50 13737.83 148.85 o -6 2 1 3.29 9.31 2.65 o -5 2 1 18864.44 19196.17 200.53 o -4 2 1 3362.18 3304.09 40.44 o -3 2 1 3390.60 3522.47 46.48 o -2 2 1 6123.41 6507.65 77.81 o -1 2 1 44.94 58.54 4.38 o 0 2 1 55181.66 56142.27 718.16 o 1 2 1 24.76 19.53 5.40 o 2 2 1 2416.19 2465.49 33.40 o 3 2 1 1971.82 1828.81 30.97 o 4 2 1 165.45 140.53 8.30 o 5 2 1 17348.13 18138.59 172.32 o 6 2 1 63.64 23.94 3.16 o 7 2 1 7083.03 6958.72 81.23 o 8 2 1 168.40 168.42 7.27 o 9 2 1 9195.61 9267.51 97.26 o 10 2 1 322.28 351.63 13.23 o 11 2 1 3005.02 2740.19 129.02 o 12 2 1 2366.01 2302.44 45.51 o 13 2 1 623.83 555.22 26.44 o 14 2 1 30.40 39.59 9.35 o 15 2 1 0.12 0.92 7.28 o 16 2 1 51.00 106.46 18.33 o 17 2 1 236.49 220.71 37.80 o -17 3 1 733.67 756.22 39.86 o -16 3 1 184.23 200.63 19.95 o -15 3 1 713.63 716.81 30.64 o -14 3 1 358.10 371.06 23.50 o -13 3 1 3120.05 3129.76 57.91 o -12 3 1 310.26 289.98 16.32 o -11 3 1 1521.52 1378.50 45.01 o -10 3 1 233.16 208.81 13.00 o -9 3 1 238.78 274.99 18.58 o -8 3 1 147.78 157.72 8.21 o -7 3 1 240.67 251.41 12.45 o -6 3 1 1446.25 1461.77 32.38 o -5 3 1 14457.15 14862.50 177.39 o -4 3 1 64.92 78.18 5.43 o -3 3 1 26956.74 27518.15 310.77 o -2 3 1 5125.36 4945.56 62.52 o -1 3 1 124.14 117.54 6.47 o 0 3 1 3098.51 3056.93 46.52 o 1 3 1 6246.90 6187.14 88.98 o 2 3 1 5.15 7.97 2.35 o 3 3 1 5078.81 5034.12 74.26 o 4 3 1 2054.80 2103.80 44.19 o 5 3 1 6807.33 7442.81 83.78 o 6 3 1 1194.69 1280.21 19.72 o 7 3 1 146.71 168.36 7.97 o 8 3 1 502.85 527.84 14.03 o 9 3 1 808.74 798.29 28.03 o 10 3 1 9.39 19.49 6.10 o 11 3 1 1255.27 1214.53 30.82 o 12 3 1 305.82 274.97 16.47 o 13 3 1 1719.93 1671.28 39.58 o 14 3 1 724.91 711.36 25.85 o 15 3 1 2003.86 1996.09 52.78 o 16 3 1 29.10 39.90 11.93 o -16 4 1 62.26 62.48 13.98 o -15 4 1 190.47 200.51 19.96 o -14 4 1 46.76 69.70 12.96 o -13 4 1 549.64 556.69 26.68 o -12 4 1 1221.94 1241.77 32.89 o -11 4 1 5734.95 5749.31 87.88 o -10 4 1 3632.56 3436.28 58.93 o -9 4 1 2345.09 2298.77 50.26 o -8 4 1 3788.61 3893.85 58.70 o -7 4 1 1876.55 1617.60 30.38 o -6 4 1 5313.29 5366.93 73.73 o -5 4 1 17211.95 18084.90 215.44 o -4 4 1 4701.93 4985.00 66.45 o -3 4 1 1396.26 1503.18 27.02 o -2 4 1 13.53 18.56 3.97 o -1 4 1 570.53 607.36 16.19 o 0 4 1 1973.70 2060.41 49.85 o 1 4 1 57.77 66.47 6.10 o 2 4 1 5945.63 6205.18 91.89 o 3 4 1 6077.86 5917.96 88.42 o 4 4 1 3727.90 3651.04 60.38 o 5 4 1 8339.01 8857.22 110.24 o 6 4 1 7660.81 7848.05 90.10 o 7 4 1 4209.71 4099.94 71.06 o 8 4 1 1843.62 1728.53 55.53 o 9 4 1 7383.74 7634.80 107.69 o 10 4 1 35.13 47.66 8.38 o 11 4 1 268.98 308.97 17.38 o 12 4 1 39.56 46.89 9.49 o 13 4 1 513.03 513.11 23.00 o 14 4 1 0.48 15.57 7.98 o 15 4 1 73.80 99.69 15.82 o 16 4 1 225.15 230.74 33.24 o -16 5 1 341.14 332.91 32.73 o -15 5 1 1187.12 1200.42 53.15 o -14 5 1 1042.09 1126.62 49.91 o -13 5 1 2813.16 2772.54 82.77 o -12 5 1 1776.87 1718.28 60.13 o -11 5 1 2039.72 1922.44 68.61 o -10 5 1 46.03 51.46 10.85 o -9 5 1 333.96 353.62 21.85 o -8 5 1 0.17 5.52 5.80 o -7 5 1 56.79 89.54 10.75 o -6 5 1 2013.58 2031.59 40.37 o -5 5 1 6950.52 7233.82 109.17 o -4 5 1 5966.51 6168.44 81.78 o -3 5 1 23095.62 24968.48 287.77 o -2 5 1 2797.57 2979.68 44.92 o -1 5 1 7412.81 7437.03 107.92 o 0 5 1 5380.29 5471.35 82.46 o 1 5 1 7881.55 7985.84 147.21 o 2 5 1 9780.61 9971.99 143.60 o 3 5 1 5148.12 5099.10 96.20 o 4 5 1 941.23 885.64 20.67 o 5 5 1 1878.08 1933.19 33.23 o 6 5 1 1626.40 1781.99 41.56 o 7 5 1 601.57 604.35 22.79 o 8 5 1 3.95 10.58 6.29 o 9 5 1 465.20 431.33 22.11 o 10 5 1 5161.44 5094.71 82.00 o 11 5 1 1427.25 1383.21 35.94 o 12 5 1 2466.57 2480.81 52.42 o 13 5 1 1651.87 1617.00 48.72 o 14 5 1 452.33 528.47 29.98 o 15 5 1 939.98 924.21 37.89 o -15 6 1 46.08 60.87 18.03 o -14 6 1 4.11 19.76 12.94 o -13 6 1 1259.35 1210.38 57.61 o -12 6 1 764.73 705.30 40.12 o -11 6 1 893.95 952.35 44.27 o -10 6 1 1878.00 1905.66 63.27 o -9 6 1 2649.11 2723.04 60.68 o -8 6 1 1299.19 1208.99 48.78 o -7 6 1 2013.37 2067.10 48.64 o -6 6 1 5251.29 5224.18 111.73 o -5 6 1 541.17 478.45 40.93 o -4 6 1 4768.37 5094.15 72.08 o -3 6 1 936.53 923.16 21.96 o -2 6 1 130.75 145.09 9.34 o -1 6 1 1206.37 1328.86 41.67 o 0 6 1 121.90 106.24 8.90 o 1 6 1 3379.69 3461.67 51.84 o 2 6 1 466.46 506.80 14.95 o 3 6 1 4357.52 4379.67 63.74 o 4 6 1 6306.03 6058.83 82.85 o 5 6 1 5543.00 5346.46 110.04 o 6 6 1 819.13 818.82 31.15 o 7 6 1 3840.57 3745.57 72.08 o 8 6 1 743.29 708.76 35.26 o 9 6 1 892.23 873.25 31.70 o 10 6 1 3168.33 3131.62 69.21 o 11 6 1 351.80 374.06 24.05 o 12 6 1 1165.94 1056.32 100.41 o 13 6 1 175.90 210.90 59.66 o 14 6 1 11.93 42.73 15.42 o 15 6 1 26.87 35.22 15.77 o -14 7 1 951.60 1037.01 51.69 o -13 7 1 61.11 74.29 26.37 o -12 7 1 771.51 751.58 41.29 o -11 7 1 275.54 280.84 28.17 o -10 7 1 16.09 34.63 14.00 o -9 7 1 1.49 -0.18 8.67 o -8 7 1 180.40 152.31 20.30 o -7 7 1 972.46 951.41 48.40 o -6 7 1 516.86 485.58 21.82 o -5 7 1 306.76 282.11 21.41 o -4 7 1 1223.29 1208.82 29.11 o -3 7 1 759.70 749.85 22.33 o -2 7 1 1507.66 1508.04 31.21 o -1 7 1 6323.27 6311.80 98.88 o 0 7 1 2928.94 2884.81 53.66 o 1 7 1 1112.76 1020.14 27.95 o 2 7 1 6206.96 6123.14 74.84 o 3 7 1 374.16 384.25 19.03 o 4 7 1 399.34 344.69 33.88 o 5 7 1 18.57 26.04 7.22 o 6 7 1 60.14 66.91 10.27 o 7 7 1 384.43 393.07 21.76 o 8 7 1 23.96 38.41 10.16 o 9 7 1 1.06 12.99 8.80 o 10 7 1 1149.40 1178.35 40.02 o 11 7 1 39.91 37.78 13.20 o 12 7 1 944.49 991.53 47.92 o 13 7 1 273.84 280.15 30.34 o 14 7 1 717.01 599.49 42.13 o -13 8 1 26.05 66.43 23.97 o -12 8 1 712.47 658.62 41.84 o -11 8 1 66.17 112.05 20.35 o -10 8 1 1635.44 1829.66 121.00 o -9 8 1 2189.20 2129.51 71.53 o -8 8 1 1673.55 1618.79 59.81 o -7 8 1 130.08 128.11 29.90 o -6 8 1 2030.97 2044.52 72.84 o -5 8 1 31.17 23.20 12.97 o -4 8 1 1329.24 1405.03 47.87 o -3 8 1 1837.92 1821.75 44.14 o -2 8 1 105.25 104.94 9.96 o -1 8 1 683.84 672.06 34.62 o 0 8 1 75.34 79.43 12.04 o 1 8 1 1715.84 1717.28 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