#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/75/2207518.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_2207518_Fobs loop_ _publ_author_name 'Fan, Sai-Rong' 'Zhu, Long-Guan' _publ_section_title ; Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]cuprate(II) ; _journal_coeditor_code DN6270 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2480 _journal_page_last m2482 _journal_volume 61 _journal_year 2005 _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 98.508 _cell_angle_gamma 90.000 _cell_length_a 10.1963 _cell_length_b 14.0035 _cell_length_c 32.1357 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file dn6270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 760.21 _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 1 0 0 13756.29 14606.30 187.97 o 2 0 0 1426.64 1517.37 46.68 o 3 0 0 73908.34 75262.72 859.91 o 4 0 0 10546.00 11839.44 207.39 o 5 0 0 4911.66 5897.65 305.81 o 6 0 0 2357.05 2298.18 70.51 o 7 0 0 9589.40 9770.07 366.29 o 8 0 0 595.01 710.23 132.41 o 9 0 0 3007.17 3284.02 235.02 o 10 0 0 37.73 -22.35 43.56 o 11 0 0 525.17 539.40 124.96 o 1 1 0 17655.91 19409.01 255.70 o 2 1 0 2147.99 2070.66 38.35 o 3 1 0 6403.70 6177.37 83.92 o 4 1 0 18.32 73.70 13.34 o 5 1 0 1.42 9.70 10.57 o 6 1 0 8687.92 8464.24 119.42 o 7 1 0 1892.46 1978.93 106.37 o 8 1 0 330.73 247.27 56.30 o 9 1 0 731.23 923.14 107.58 o 10 1 0 1150.02 1259.34 127.97 o 11 1 0 133.84 151.71 44.76 o 0 2 0 1784.95 1569.92 85.49 o 1 2 0 20198.21 22728.77 210.14 o 2 2 0 684.00 677.51 27.00 o 3 2 0 7894.87 7984.71 122.94 o 4 2 0 2605.40 2545.17 67.78 o 5 2 0 338.26 316.94 45.07 o 6 2 0 1326.78 1264.90 53.15 o 7 2 0 11.88 20.64 38.64 o 8 2 0 1365.16 1356.94 116.20 o 9 2 0 7.42 57.49 30.85 o 10 2 0 267.28 271.10 59.05 o 11 2 0 132.52 130.12 57.32 o 1 3 0 2733.50 2862.81 58.43 o 2 3 0 610.88 714.30 32.75 o 3 3 0 9424.13 8556.49 122.91 o 4 3 0 29.41 49.37 14.43 o 5 3 0 693.17 764.83 40.32 o 6 3 0 29932.55 29444.91 301.23 o 7 3 0 1999.67 2010.23 126.75 o 8 3 0 491.22 546.12 81.04 o 9 3 0 249.11 233.25 59.32 o 10 3 0 1024.64 1021.87 131.11 o 11 3 0 129.17 104.08 42.87 o 0 4 0 577923.81 561950.88 11488.01 o 1 4 0 23001.78 25162.31 258.67 o 2 4 0 317.12 368.22 29.56 o 3 4 0 2209.74 2008.47 57.72 o 4 4 0 1306.84 1153.33 47.54 o 5 4 0 4820.66 5090.32 106.86 o 6 4 0 1730.86 1777.95 66.08 o 7 4 0 2999.58 2945.22 102.60 o 8 4 0 129.20 157.74 45.56 o 9 4 0 998.65 1145.88 139.22 o 10 4 0 23.17 75.67 64.48 o 11 4 0 226.34 243.07 65.02 o 1 5 0 52123.47 55803.24 506.61 o 2 5 0 538.50 547.54 38.97 o 3 5 0 1315.34 1308.06 55.77 o 4 5 0 81.18 43.49 16.02 o 5 5 0 37.92 30.85 26.73 o 6 5 0 889.56 912.65 52.68 o 7 5 0 662.13 587.88 57.73 o 8 5 0 375.99 404.79 80.51 o 9 5 0 676.11 546.93 103.75 o 10 5 0 25.43 110.32 53.31 o 11 5 0 5.22 37.91 37.59 o 0 6 0 15851.62 16068.68 383.49 o 1 6 0 29775.92 31153.15 337.10 o 2 6 0 983.22 1047.73 52.25 o 3 6 0 1754.97 1452.12 57.37 o 4 6 0 1697.27 1702.05 63.24 o 5 6 0 0.84 11.76 17.95 o 6 6 0 703.63 776.41 51.87 o 7 6 0 206.98 231.23 68.37 o 8 6 0 93.89 56.10 30.95 o 9 6 0 122.65 126.34 50.33 o 10 6 0 1243.31 1246.23 154.54 o 11 6 0 194.08 177.72 55.63 o 1 7 0 369.41 581.60 103.94 o 2 7 0 1763.30 1564.23 63.26 o 3 7 0 1085.81 1101.49 57.88 o 4 7 0 250.42 342.29 39.70 o 5 7 0 21.65 43.24 20.76 o 6 7 0 2677.57 2558.77 186.01 o 7 7 0 10.69 32.63 39.98 o 8 7 0 421.40 411.27 68.16 o 9 7 0 1.96 72.57 41.97 o 10 7 0 69.72 102.50 49.58 o 0 8 0 55.34 102.93 61.82 o 1 8 0 239.75 228.26 54.80 o 2 8 0 2975.23 2807.29 91.24 o 3 8 0 2739.49 2696.13 88.82 o 4 8 0 305.88 404.42 43.72 o 5 8 0 1058.18 994.60 85.60 o 6 8 0 1993.53 2118.97 158.25 o 7 8 0 1064.90 1368.38 165.09 o 8 8 0 204.58 165.40 63.57 o 9 8 0 87.43 63.79 43.91 o 10 8 0 2.84 46.67 52.17 o 1 9 0 6155.73 6253.12 192.75 o 2 9 0 429.33 531.35 52.52 o 3 9 0 1432.82 1454.08 73.11 o 4 9 0 8.25 62.98 35.96 o 5 9 0 8.88 50.53 31.26 o 6 9 0 554.45 570.16 153.34 o 7 9 0 578.07 561.89 173.11 o 8 9 0 25.73 20.80 32.98 o 9 9 0 380.04 329.14 82.26 o 10 9 0 1.63 55.14 58.76 o 0 10 0 364.98 494.70 145.03 o 1 10 0 2.80 64.52 56.69 o 2 10 0 310.87 329.34 66.16 o 3 10 0 73.13 134.97 48.76 o 4 10 0 37.38 37.02 36.20 o 5 10 0 265.80 258.55 58.10 o 6 10 0 813.44 683.64 112.85 o 7 10 0 110.86 180.18 61.55 o 8 10 0 0.65 93.10 47.44 o 9 10 0 82.34 63.35 49.82 o 1 11 0 194.47 208.19 64.53 o 2 11 0 257.81 250.98 62.70 o 3 11 0 171.55 240.32 62.76 o 4 11 0 14.07 29.35 30.09 o 5 11 0 770.15 664.78 81.30 o 6 11 0 440.41 462.87 94.10 o 7 11 0 62.38 108.85 63.63 o 8 11 0 99.41 154.88 61.14 o 9 11 0 194.69 349.12 77.55 o 0 12 0 1666.70 1620.51 238.47 o 1 12 0 944.01 1048.27 117.31 o 2 12 0 1206.30 1307.43 125.44 o 3 12 0 61.21 52.55 40.18 o 4 12 0 22.08 30.75 37.36 o 5 12 0 415.70 511.74 77.27 o 6 12 0 653.84 674.06 112.88 o 7 12 0 157.36 187.32 69.07 o 8 12 0 0.61 52.68 48.20 o 1 13 0 1576.11 1497.51 169.07 o 2 13 0 49.19 74.16 43.93 o 3 13 0 438.10 659.12 93.50 o 4 13 0 25.09 153.96 47.08 o 5 13 0 443.01 338.97 141.30 o 6 13 0 465.35 550.92 148.17 o 7 13 0 67.16 108.24 59.40 o 0 14 0 1150.76 1291.48 232.16 o 1 14 0 125.63 208.28 68.82 o 2 14 0 337.95 365.25 74.69 o 3 14 0 168.62 287.74 61.01 o 4 14 0 18.90 93.93 37.37 o 5 14 0 119.57 254.06 73.97 o 6 14 0 287.22 244.01 74.42 o 1 15 0 1200.99 1319.74 165.53 o 2 15 0 0.36 110.68 71.94 o 3 15 0 257.93 363.81 71.93 o 4 15 0 12.09 -2.88 35.76 o 5 15 0 362.30 343.89 90.75 o 0 16 0 2150.42 2112.34 306.67 o 1 16 0 167.77 146.82 63.63 o 2 16 0 5.42 40.78 47.61 o 3 16 0 236.58 269.77 63.36 o -12 1 1 1143.27 1284.03 204.65 o -11 1 1 1084.21 1270.86 133.98 o -10 1 1 1.18 18.86 34.44 o -9 1 1 292.59 303.59 62.17 o -8 1 1 3506.00 3204.15 152.89 o -7 1 1 1489.22 1478.39 51.00 o -6 1 1 3149.55 3157.89 70.47 o -5 1 1 602.53 631.22 32.55 o -4 1 1 1731.03 1835.80 48.16 o -3 1 1 324.29 375.20 23.31 o -2 1 1 8537.09 9406.69 101.50 o -1 1 1 1811.19 2083.22 29.64 o 0 1 1 696.10 641.45 14.51 o 1 1 1 58237.61 65710.91 615.45 o 2 1 1 2435.81 2251.98 41.60 o 3 1 1 1644.51 1748.45 43.08 o 4 1 1 442.05 613.84 31.01 o 5 1 1 9790.36 8680.68 130.06 o 6 1 1 1748.26 1658.70 56.82 o 7 1 1 477.00 535.14 75.27 o 8 1 1 1635.53 1682.33 112.87 o 9 1 1 359.68 453.88 75.81 o 10 1 1 6.32 -3.06 30.44 o 11 1 1 287.79 334.65 66.46 o -11 2 1 102.45 228.72 76.24 o -10 2 1 384.59 534.60 85.92 o -9 2 1 3427.80 3301.85 163.07 o -8 2 1 9.29 22.80 32.06 o -7 2 1 833.90 912.87 71.48 o -6 2 1 255.12 263.23 30.73 o -5 2 1 7197.01 6619.52 109.46 o -4 2 1 4970.67 5577.45 91.56 o -3 2 1 5478.35 5791.30 91.71 o -2 2 1 150.54 215.06 17.90 o -1 2 1 48882.26 54283.66 449.28 o 0 2 1 493.37 390.79 18.58 o 1 2 1 4331.97 4835.16 69.31 o 2 2 1 3647.88 4510.97 71.44 o 3 2 1 24873.88 25163.47 279.24 o 4 2 1 2638.17 2694.89 66.65 o 5 2 1 112.48 154.43 21.76 o 6 2 1 7848.24 7902.79 133.74 o 7 2 1 3251.16 2924.12 118.65 o 8 2 1 1216.42 1355.51 117.57 o 9 2 1 325.69 314.64 65.86 o 10 2 1 25.28 27.09 34.04 o 11 2 1 2006.30 2088.83 256.80 o -11 3 1 355.20 266.40 74.24 o -10 3 1 1214.53 1350.33 149.02 o -9 3 1 185.89 200.24 40.86 o -8 3 1 1017.35 860.02 132.58 o -7 3 1 86.00 93.51 27.18 o -6 3 1 1555.96 1650.61 61.95 o -5 3 1 23.43 36.67 19.44 o -4 3 1 1432.09 1406.49 56.51 o -3 3 1 452.52 489.24 30.30 o -2 3 1 11.02 28.68 14.81 o -1 3 1 41696.48 45933.83 398.76 o 0 3 1 8694.25 9143.21 106.64 o 1 3 1 6563.25 7438.71 104.50 o 2 3 1 7124.21 7761.38 110.22 o 3 3 1 664.27 664.73 34.06 o 4 3 1 19.87 22.66 11.95 o 5 3 1 493.30 489.33 40.33 o 6 3 1 576.67 764.54 62.26 o 7 3 1 361.01 373.17 50.45 o 8 3 1 1759.53 1989.72 158.78 o 9 3 1 27.79 92.24 38.55 o 10 3 1 36.51 59.57 39.53 o 11 3 1 9.34 23.19 39.07 o -11 4 1 97.07 19.27 39.58 o -10 4 1 181.76 175.37 61.17 o -9 4 1 16.53 32.16 33.44 o -8 4 1 1176.60 1320.02 88.24 o -7 4 1 561.23 543.53 55.27 o -6 4 1 2924.42 2832.21 83.82 o -5 4 1 138.28 244.56 29.84 o -4 4 1 869.70 794.74 41.25 o -3 4 1 2963.93 2550.29 65.05 o -2 4 1 14.23 8.76 17.12 o -1 4 1 60126.82 64355.16 551.50 o 0 4 1 309265.66 312501.47 3546.26 o 1 4 1 339.33 491.66 33.96 o 2 4 1 324.80 319.45 29.23 o 3 4 1 13.73 19.74 12.21 o 4 4 1 681.08 725.20 39.86 o 5 4 1 4943.82 4984.92 105.26 o 6 4 1 193.10 291.95 30.18 o 7 4 1 18.19 18.46 23.33 o 8 4 1 2285.30 2106.23 109.59 o 9 4 1 75.03 115.58 48.03 o 10 4 1 575.12 557.43 94.58 o 11 4 1 675.35 557.97 235.88 o -11 5 1 215.16 156.30 55.45 o -10 5 1 35.85 84.13 59.33 o -9 5 1 168.91 239.62 72.80 o -8 5 1 511.22 547.42 151.32 o -7 5 1 3802.01 3601.32 127.63 o -6 5 1 641.68 606.70 48.51 o -5 5 1 1735.16 1784.99 73.55 o -4 5 1 113.08 111.27 20.87 o -3 5 1 7212.61 7507.36 126.04 o -2 5 1 2238.88 2617.47 91.59 o -1 5 1 6263.17 6285.95 143.78 o 0 5 1 215.29 374.13 33.20 o 1 5 1 11687.98 12014.88 167.90 o 2 5 1 12644.61 12558.25 206.10 o 3 5 1 43.88 134.79 22.23 o 4 5 1 28.23 63.03 18.66 o 5 5 1 160.58 200.82 29.96 o 6 5 1 2338.92 2201.44 103.16 o 7 5 1 3.96 28.58 22.97 o 8 5 1 79.30 101.76 47.38 o 9 5 1 4663.32 4485.30 351.39 o 10 5 1 491.73 527.96 95.30 o 11 5 1 489.93 408.62 160.50 o -11 6 1 102.31 99.20 49.24 o -10 6 1 879.75 1082.57 139.57 o -9 6 1 2.48 98.92 46.96 o -8 6 1 693.02 787.96 88.87 o -7 6 1 6049.36 5483.03 228.59 o -6 6 1 1517.64 1608.98 67.58 o -5 6 1 179.68 201.36 31.40 o -4 6 1 2186.55 2111.57 72.23 o -3 6 1 17298.29 16718.36 333.91 o 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1 302.12 358.93 144.17 o 10 7 1 28.24 37.26 77.38 o -10 8 1 63.07 87.88 45.59 o -9 8 1 106.23 145.52 48.48 o -8 8 1 1.57 70.91 47.65 o -7 8 1 727.06 612.67 103.83 o -6 8 1 136.48 210.91 45.36 o -5 8 1 103.42 112.52 36.69 o -4 8 1 1049.20 1121.34 85.61 o -3 8 1 819.66 986.43 56.03 o -2 8 1 810.73 891.63 54.95 o -1 8 1 8601.24 8166.32 235.40 o 0 8 1 12475.10 12544.78 262.50 o 1 8 1 0.72 2.36 21.01 o 2 8 1 21.02 78.26 27.15 o 3 8 1 229.25 336.57 41.62 o 4 8 1 850.02 910.56 58.64 o 5 8 1 308.45 346.00 76.26 o 6 8 1 410.58 502.88 95.09 o 7 8 1 406.02 345.92 78.24 o 8 8 1 8.87 69.73 35.38 o 9 8 1 53.92 48.62 71.08 o 10 8 1 42.91 46.53 46.36 o -10 9 1 180.90 224.27 65.92 o -9 9 1 999.49 976.12 134.01 o -8 9 1 57.35 160.21 59.98 o -7 9 1 290.78 234.96 69.89 o -6 9 1 1695.89 1534.35 154.33 o -5 9 1 150.74 148.65 43.46 o -4 9 1 1384.37 1337.81 96.88 o -3 9 1 18.46 52.62 38.06 o -2 9 1 397.30 378.62 67.85 o -1 9 1 62.03 114.19 53.20 o 0 9 1 2780.51 2756.36 158.05 o 1 9 1 415.37 475.25 71.87 o 2 9 1 41.77 70.63 38.39 o 3 9 1 5228.37 4814.78 201.88 o 4 9 1 363.44 319.18 56.75 o 5 9 1 50.78 84.55 40.46 o 6 9 1 839.19 745.15 171.40 o 7 9 1 294.05 302.79 77.92 o 8 9 1 408.91 433.14 69.47 o 9 9 1 29.47 68.96 44.61 o 10 9 1 140.30 94.26 48.97 o -9 10 1 68.82 70.92 77.10 o -8 10 1 12.23 8.11 79.10 o -7 10 1 1814.69 1798.30 188.59 o -6 10 1 2426.85 2357.26 180.91 o -5 10 1 8.53 36.99 28.10 o -4 10 1 2792.26 2296.37 212.80 o -3 10 1 4150.61 3781.05 372.89 o -2 10 1 13.99 3.72 39.69 o -1 10 1 21.85 24.60 57.70 o 0 10 1 8954.65 9116.98 388.07 o 1 10 1 2182.02 2073.52 133.72 o 2 10 1 3058.09 2936.76 104.84 o 3 10 1 4.31 -9.68 34.58 o 4 10 1 6.98 20.73 35.12 o 5 10 1 4.66 56.42 35.84 o 6 10 1 1653.39 1468.59 160.24 o 7 10 1 111.44 134.37 63.64 o 8 10 1 1.13 -15.25 26.53 o 9 10 1 1389.86 1114.44 149.56 o -9 11 1 205.35 276.38 74.35 o -8 11 1 331.41 141.56 88.57 o -7 11 1 255.56 323.84 84.85 o -6 11 1 1913.29 1845.01 283.46 o -5 11 1 8.52 55.01 38.09 o -4 11 1 12.87 19.06 37.26 o -3 11 1 0.20 13.19 35.54 o -2 11 1 44.43 59.93 52.37 o -1 11 1 378.58 555.03 85.74 o 0 11 1 4150.76 4000.22 208.74 o 1 11 1 1150.19 1227.01 118.80 o 2 11 1 488.53 408.79 74.67 o 3 11 1 564.47 686.49 88.07 o 4 11 1 7.52 1.51 37.47 o 5 11 1 2.26 49.52 32.94 o 6 11 1 37.83 119.62 70.22 o 7 11 1 161.87 156.16 61.14 o 8 11 1 30.94 30.35 35.22 o -8 12 1 2.77 6.96 48.92 o -7 12 1 20.17 40.95 127.54 o -6 12 1 6.45 -8.55 75.09 o -5 12 1 193.98 230.12 54.38 o -4 12 1 78.58 185.32 48.11 o -3 12 1 1364.56 1403.18 127.00 o -2 12 1 102.12 61.67 48.09 o -1 12 1 1157.00 1182.85 122.12 o 0 12 1 942.21 1220.95 151.97 o 1 12 1 180.12 157.63 61.00 o 2 12 1 236.15 185.38 57.46 o 3 12 1 102.12 110.96 44.30 o 4 12 1 171.78 192.86 50.84 o 5 12 1 30.00 53.79 30.18 o 6 12 1 80.40 87.04 53.62 o 7 12 1 0.29 15.74 38.56 o 8 12 1 689.33 633.67 86.86 o -7 13 1 71.66 144.87 59.55 o -6 13 1 301.67 290.26 79.97 o -5 13 1 74.43 96.99 48.13 o -4 13 1 1019.88 983.33 138.14 o -3 13 1 23.94 78.92 54.41 o -2 13 1 1126.25 1265.72 129.19 o 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