#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206629.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_2206629_Fobs loop_ _publ_author_name 'Yin, Ping' 'Hu, Mao-Lin' 'Miao, Qian' _publ_section_title ; Aqua(1,10-phenanthroline)bis(trichloroacetato)copper(II) ; _journal_coeditor_code BR6211 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1854 _journal_page_last m1856 _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 123.817 _cell_angle_gamma 90.000 _cell_length_a 11.8410 _cell_length_b 12.5940 _cell_length_c 17.8365 _exptl_crystal_F_000 1163.85 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file br6211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m46m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.19 _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 10.43 17.51 5.34 o 2 0 0 8218.85 9400.50 225.57 o 3 0 0 9751.29 11121.47 270.14 o 4 0 0 16.73 35.66 10.99 o 5 0 0 10901.80 11412.47 287.51 o 6 0 0 38.27 44.74 15.06 o 7 0 0 272.89 229.94 31.16 o 8 0 0 295.69 242.27 35.84 o 9 0 0 2757.49 2212.69 91.47 o 10 0 0 324.73 312.29 62.52 o 11 0 0 156.06 200.14 55.84 o 1 1 0 938.33 1223.60 22.85 o 2 1 0 4023.13 4583.43 69.74 o 3 1 0 6249.42 6289.18 103.73 o 4 1 0 73.50 120.71 9.64 o 5 1 0 4408.80 4267.59 78.53 o 6 1 0 236.33 244.79 19.12 o 7 1 0 421.63 431.94 27.42 o 8 1 0 28.03 66.79 15.06 o 9 1 0 1.01 30.94 14.57 o 10 1 0 164.85 197.56 24.13 o 11 1 0 9.55 76.83 21.87 o 0 2 0 25481.64 28913.88 576.75 o 1 2 0 137.65 123.75 6.80 o 2 2 0 8495.65 9517.27 149.02 o 3 2 0 321.13 354.58 13.88 o 4 2 0 799.17 757.14 24.25 o 5 2 0 6697.24 6214.08 108.73 o 6 2 0 181.44 196.93 15.10 o 7 2 0 2051.84 1870.20 53.75 o 8 2 0 6.31 34.93 17.11 o 9 2 0 573.53 548.09 38.01 o 10 2 0 35.31 47.98 17.27 o 11 2 0 158.65 162.65 28.06 o 1 3 0 2079.68 2295.87 38.86 o 2 3 0 4493.95 4711.21 74.09 o 3 3 0 9838.75 9935.02 148.56 o 4 3 0 3412.73 3916.14 66.43 o 5 3 0 403.51 486.14 17.80 o 6 3 0 0.62 -6.24 7.43 o 7 3 0 0.07 15.78 11.05 o 8 3 0 76.60 120.64 18.31 o 9 3 0 5.75 49.30 16.82 o 10 3 0 22.39 42.70 18.83 o 11 3 0 31.74 76.76 27.37 o 0 4 0 3128.51 3495.63 81.24 o 1 4 0 98.35 106.25 10.86 o 2 4 0 2473.50 2286.84 41.28 o 3 4 0 306.37 211.49 11.35 o 4 4 0 8268.08 8196.94 128.02 o 5 4 0 1758.79 1716.63 37.41 o 6 4 0 15.23 23.42 9.48 o 7 4 0 3433.84 3317.62 79.70 o 8 4 0 1300.38 1156.02 53.06 o 9 4 0 1074.36 1165.62 56.67 o 10 4 0 118.89 154.85 24.35 o 11 4 0 33.51 68.87 22.43 o 1 5 0 12942.54 14659.09 215.80 o 2 5 0 1030.52 1261.87 27.88 o 3 5 0 1170.14 1394.72 31.45 o 4 5 0 53.20 79.35 9.26 o 5 5 0 3269.10 3103.91 58.97 o 6 5 0 440.78 494.81 39.19 o 7 5 0 1366.56 1324.22 55.80 o 8 5 0 40.20 79.70 18.67 o 9 5 0 391.46 375.78 34.69 o 10 5 0 370.38 327.73 35.76 o 11 5 0 3.39 36.24 20.81 o 0 6 0 20210.81 22385.30 460.53 o 1 6 0 55.96 100.48 10.54 o 2 6 0 2112.36 2227.16 43.56 o 3 6 0 8662.75 9587.46 148.97 o 4 6 0 997.66 934.44 31.11 o 5 6 0 1085.23 1113.23 44.81 o 6 6 0 52.18 57.84 14.86 o 7 6 0 2966.48 2663.31 79.45 o 8 6 0 1426.31 1475.77 74.93 o 9 6 0 135.31 177.54 25.88 o 10 6 0 22.63 48.65 18.89 o 1 7 0 968.94 905.24 27.60 o 2 7 0 187.24 225.53 13.73 o 3 7 0 928.33 1073.74 33.20 o 4 7 0 237.69 222.64 18.55 o 5 7 0 1651.46 1577.12 43.59 o 6 7 0 567.59 663.79 47.75 o 7 7 0 56.18 85.62 17.14 o 8 7 0 0.28 49.63 24.30 o 9 7 0 9.89 48.18 20.25 o 10 7 0 77.02 120.74 27.04 o 0 8 0 5622.78 5660.69 136.04 o 1 8 0 2053.62 1963.61 42.85 o 2 8 0 5817.13 5887.56 108.77 o 3 8 0 520.70 637.61 44.45 o 4 8 0 3.43 2.23 10.38 o 5 8 0 3396.78 3149.00 110.42 o 6 8 0 215.97 247.06 24.69 o 7 8 0 1386.33 1369.71 62.42 o 8 8 0 629.05 576.35 48.43 o 9 8 0 54.54 76.65 24.80 o 1 9 0 6.04 13.76 9.87 o 2 9 0 2.61 14.86 11.29 o 3 9 0 1221.81 979.50 36.83 o 4 9 0 229.55 258.62 29.65 o 5 9 0 84.58 117.74 19.53 o 6 9 0 388.34 409.55 34.21 o 7 9 0 4.85 11.17 17.01 o 8 9 0 77.22 139.91 27.25 o 9 9 0 353.67 307.23 39.02 o 0 10 0 463.76 547.33 71.51 o 1 10 0 0.56 18.13 11.09 o 2 10 0 444.54 398.55 28.22 o 3 10 0 26.05 51.91 14.62 o 4 10 0 621.46 588.89 38.38 o 5 10 0 1197.79 1267.11 57.58 o 6 10 0 81.14 138.72 32.02 o 7 10 0 682.79 861.62 51.84 o 8 10 0 51.65 112.01 27.20 o 1 11 0 9.57 37.55 19.08 o 2 11 0 42.59 76.04 17.78 o 3 11 0 258.81 330.67 28.55 o 4 11 0 25.13 41.53 16.83 o 5 11 0 49.66 102.23 21.87 o 6 11 0 9.95 42.65 19.96 o 7 11 0 111.84 139.46 24.40 o 0 12 0 651.99 658.33 70.56 o 1 12 0 304.35 269.57 34.80 o 2 12 0 672.72 711.03 53.84 o 3 12 0 580.29 555.17 47.61 o 4 12 0 1467.17 1419.35 63.93 o 5 12 0 613.55 700.57 55.36 o 6 12 0 7.53 56.10 22.32 o 7 12 0 714.09 706.58 51.43 o 1 13 0 729.70 675.23 75.88 o 2 13 0 109.49 230.88 34.81 o 3 13 0 3.59 66.58 25.12 o 4 13 0 290.33 316.71 38.56 o 5 13 0 29.87 78.33 38.49 o 0 14 0 439.96 427.81 62.65 o 1 14 0 635.95 801.78 59.77 o 2 14 0 765.93 758.67 60.67 o 3 14 0 307.39 444.50 45.33 o 4 14 0 1.09 87.83 29.43 o -12 1 1 37.58 101.04 25.00 o -11 1 1 17.96 60.76 20.24 o -10 1 1 5.25 7.27 15.15 o -9 1 1 686.44 677.10 39.07 o -8 1 1 1335.51 1282.68 45.53 o -7 1 1 5408.05 4827.91 124.02 o -6 1 1 44.39 72.60 9.25 o -5 1 1 1553.88 1468.53 34.14 o -4 1 1 15282.40 15603.37 244.87 o -3 1 1 676.61 578.91 14.19 o -2 1 1 1076.55 1222.28 21.78 o -1 1 1 2737.99 3532.82 56.32 o 0 1 1 8164.06 9749.79 148.61 o 1 1 1 42139.18 49203.24 690.37 o 2 1 1 4556.00 4865.41 74.57 o 3 1 1 8206.19 7918.83 129.26 o 4 1 1 19.09 40.11 6.92 o 5 1 1 18777.96 18644.05 295.27 o 6 1 1 1061.31 1031.33 38.12 o 7 1 1 358.21 337.64 26.37 o 8 1 1 3484.32 3040.75 86.25 o 9 1 1 739.27 763.71 53.05 o 10 1 1 427.72 386.12 33.03 o 11 1 1 87.96 103.10 21.96 o -11 2 1 0.13 43.41 19.71 o -10 2 1 229.81 258.90 34.94 o -9 2 1 94.77 93.14 18.76 o -8 2 1 2131.17 1798.07 53.84 o -7 2 1 187.93 179.78 18.44 o -6 2 1 1519.20 1566.99 50.26 o -5 2 1 8885.24 8865.49 147.79 o -4 2 1 2459.30 2517.64 44.81 o -3 2 1 8507.47 8829.24 131.61 o -2 2 1 11034.25 12993.81 200.99 o -1 2 1 1.31 5.75 3.48 o 0 2 1 23790.41 28177.49 397.67 o 1 2 1 2769.93 3108.40 52.78 o 2 2 1 164.01 172.10 8.75 o 3 2 1 12783.54 13543.13 212.35 o 4 2 1 1033.61 933.26 25.87 o 5 2 1 1450.48 1366.57 41.18 o 6 2 1 145.06 203.24 19.19 o 7 2 1 385.97 342.86 26.12 o 8 2 1 10.80 24.11 13.77 o 9 2 1 60.20 98.26 19.80 o 10 2 1 62.59 81.82 19.57 o 11 2 1 53.55 101.51 26.97 o -11 3 1 663.70 593.80 45.60 o -10 3 1 72.65 81.08 21.86 o -9 3 1 63.15 100.74 21.21 o -8 3 1 643.39 655.10 46.79 o -7 3 1 1622.55 1440.23 48.09 o -6 3 1 1591.38 1429.73 37.91 o -5 3 1 6522.67 6642.75 106.05 o -4 3 1 99.70 136.14 12.22 o -3 3 1 1431.72 1539.05 43.53 o -2 3 1 18568.96 20196.97 310.26 o -1 3 1 11507.50 13282.73 192.46 o 0 3 1 26404.73 30367.76 460.44 o 1 3 1 14872.71 16382.26 236.39 o 2 3 1 708.71 708.18 17.90 o 3 3 1 120.18 141.01 9.59 o 4 3 1 1472.26 1361.38 30.34 o 5 3 1 994.74 870.43 28.42 o 6 3 1 20.03 43.57 11.36 o 7 3 1 1290.74 1157.01 71.44 o 8 3 1 5.85 18.19 14.27 o 9 3 1 150.82 163.14 23.15 o 10 3 1 1897.21 1689.70 71.98 o 11 3 1 14.15 53.74 23.31 o -11 4 1 37.71 112.94 22.44 o -10 4 1 163.54 155.22 23.82 o -9 4 1 13.29 20.60 17.64 o -8 4 1 476.71 512.83 45.24 o -7 4 1 108.27 129.10 18.40 o -6 4 1 380.91 384.56 20.96 o -5 4 1 92.20 91.88 9.51 o -4 4 1 1785.62 1953.98 40.10 o -3 4 1 5635.39 6041.58 95.26 o -2 4 1 22863.12 25468.70 391.02 o -1 4 1 3646.84 4102.42 66.10 o 0 4 1 4.60 14.19 5.32 o 1 4 1 2367.23 2725.76 47.25 o 2 4 1 1528.97 1458.01 32.99 o 3 4 1 2547.97 2539.51 47.35 o 4 4 1 463.79 531.34 21.05 o 5 4 1 59.46 83.44 9.62 o 6 4 1 94.11 108.03 14.26 o 7 4 1 999.04 866.17 39.34 o 8 4 1 1031.89 879.90 48.43 o 9 4 1 28.06 32.82 17.66 o 10 4 1 35.09 43.21 19.12 o -11 5 1 485.65 558.20 45.33 o -10 5 1 486.14 494.27 40.62 o -9 5 1 10.35 36.31 16.70 o -8 5 1 813.94 733.22 52.18 o -7 5 1 4270.54 3823.16 88.87 o -6 5 1 1523.06 1591.92 47.39 o -5 5 1 1228.10 1174.43 29.35 o -4 5 1 2845.20 2688.22 60.00 o -3 5 1 4482.55 5153.31 91.85 o -2 5 1 10313.17 10961.65 177.44 o -1 5 1 20617.32 22946.68 331.07 o 0 5 1 34408.93 37960.69 540.48 o 1 5 1 671.49 580.22 21.65 o 2 5 1 3690.90 3693.03 63.99 o 3 5 1 72.17 110.59 9.94 o 4 5 1 1309.94 1251.28 30.71 o 5 5 1 7021.55 6872.05 154.28 o 6 5 1 152.31 152.12 18.58 o 7 5 1 707.94 765.74 46.66 o 8 5 1 1219.19 1196.28 57.04 o 9 5 1 43.83 57.21 18.99 o 10 5 1 126.39 168.66 25.57 o -11 6 1 2.47 45.32 21.85 o -10 6 1 2.62 50.53 19.83 o -9 6 1 76.42 92.13 20.88 o -8 6 1 752.68 629.50 41.98 o -7 6 1 469.01 478.90 31.06 o -6 6 1 0.28 -1.62 11.89 o -5 6 1 1499.18 1254.04 36.25 o -4 6 1 937.69 953.08 34.62 o -3 6 1 2420.11 2114.38 47.30 o -2 6 1 620.61 720.53 21.70 o -1 6 1 112.61 102.54 9.41 o 0 6 1 92.90 111.03 10.70 o 1 6 1 405.55 442.22 17.37 o 2 6 1 2537.60 2404.27 47.09 o 3 6 1 3938.54 4070.44 72.29 o 4 6 1 74.25 59.65 9.28 o 5 6 1 781.49 823.44 35.95 o 6 6 1 23.16 22.21 14.34 o 7 6 1 64.96 67.78 18.48 o 8 6 1 402.50 394.37 36.32 o 9 6 1 301.64 307.76 31.68 o 10 6 1 57.67 116.49 27.60 o -10 7 1 2.73 75.94 22.69 o -9 7 1 436.76 499.39 41.32 o -8 7 1 43.13 78.04 20.14 o -7 7 1 2586.01 2337.98 75.45 o -6 7 1 4788.68 4918.76 107.80 o -5 7 1 66.81 85.76 13.93 o -4 7 1 6365.57 5852.82 108.39 o -3 7 1 856.22 903.64 30.99 o -2 7 1 4513.91 4679.29 80.49 o -1 7 1 135.33 179.99 12.85 o 0 7 1 1018.99 960.55 26.18 o 1 7 1 410.52 385.71 17.96 o 2 7 1 588.52 504.27 22.34 o 3 7 1 6363.83 5644.72 104.51 o 4 7 1 1372.69 1323.93 38.53 o 5 7 1 5143.00 4782.21 104.66 o 6 7 1 745.62 652.33 35.87 o 7 7 1 684.39 780.61 46.30 o 8 7 1 636.91 567.25 55.19 o 9 7 1 28.65 98.68 25.18 o -10 8 1 28.41 52.99 27.44 o -9 8 1 11.89 54.78 21.47 o -8 8 1 17.51 7.59 19.01 o -7 8 1 40.95 60.69 22.11 o -6 8 1 605.30 581.90 35.03 o -5 8 1 1379.30 1373.35 42.98 o -4 8 1 73.59 66.34 17.05 o -3 8 1 326.65 357.59 22.19 o -2 8 1 114.27 121.54 16.94 o -1 8 1 3186.50 2953.26 57.43 o 0 8 1 82.35 86.26 13.39 o 1 8 1 27.30 27.40 8.58 o 2 8 1 100.68 156.27 15.77 o 3 8 1 31.08 38.94 11.26 o 4 8 1 302.66 318.96 22.80 o 5 8 1 1.36 12.39 12.89 o 6 8 1 547.08 559.97 46.98 o 7 8 1 2.33 34.99 17.60 o 8 8 1 51.36 54.20 21.43 o 9 8 1 58.27 88.91 26.68 o -9 9 1 1160.86 1081.61 69.27 o -8 9 1 125.29 128.31 27.20 o -7 9 1 117.69 110.33 23.12 o -6 9 1 788.19 721.92 44.67 o -5 9 1 74.44 117.56 19.45 o -4 9 1 467.84 493.86 31.10 o -3 9 1 1077.92 998.69 41.03 o -2 9 1 4511.01 4354.26 87.50 o -1 9 1 178.79 203.38 17.81 o 0 9 1 139.11 130.72 13.37 o 1 9 1 1161.77 1213.87 37.73 o 2 9 1 163.41 183.30 18.35 o 3 9 1 3631.33 3509.04 81.94 o 4 9 1 269.19 290.82 22.74 o 5 9 1 403.71 435.24 30.95 o 6 9 1 920.18 887.28 44.42 o 7 9 1 829.77 956.54 73.92 o 8 9 1 288.13 289.77 35.53 o -9 10 1 16.12 65.58 25.96 o -8 10 1 10.01 54.81 21.94 o -7 10 1 82.02 52.65 20.81 o -6 10 1 23.26 42.07 18.56 o -5 10 1 3.00 45.92 15.01 o -4 10 1 1542.41 1350.98 50.64 o -3 10 1 33.64 37.28 14.38 o -2 10 1 2124.40 2008.22 57.57 o -1 10 1 1225.73 1208.01 44.99 o 0 10 1 107.87 117.53 19.15 o 1 10 1 462.70 450.53 26.20 o 2 10 1 436.43 422.07 26.91 o 3 10 1 189.55 235.85 22.17 o 4 10 1 120.05 146.42 20.20 o 5 10 1 347.71 355.16 32.08 o 6 10 1 59.56 109.00 22.71 o 7 10 1 138.77 153.36 26.63 o 8 10 1 68.50 114.83 27.77 o -8 11 1 238.71 242.48 33.59 o -7 11 1 118.69 168.17 28.04 o -6 11 1 214.96 155.94 29.45 o -5 11 1 196.95 186.62 25.16 o -4 11 1 375.50 513.13 34.94 o -3 11 1 445.45 438.21 31.52 o -2 11 1 781.11 924.04 61.53 o -1 11 1 28.38 40.53 16.95 o 0 11 1 3189.31 2971.06 97.09 o 1 11 1 1524.58 1666.31 71.98 o 2 11 1 539.69 605.95 49.88 o 3 11 1 742.97 838.84 47.00 o 4 11 1 376.60 350.79 29.73 o 5 11 1 576.87 507.70 39.84 o 6 11 1 123.84 172.28 26.45 o 7 11 1 38.45 50.20 21.53 o -7 12 1 123.20 181.38 28.79 o -6 12 1 25.31 75.16 23.26 o -5 12 1 363.59 344.38 34.95 o -4 12 1 89.60 99.73 20.45 o -3 12 1 50.87 53.63 21.45 o -2 12 1 158.25 116.33 29.34 o -1 12 1 6.66 57.65 20.45 o 0 12 1 71.21 137.97 25.49 o 1 12 1 456.34 523.38 44.72 o 2 12 1 0.85 28.04 20.30 o 3 12 1 39.81 68.14 23.54 o 4 12 1 217.51 269.09 40.01 o 5 12 1 12.07 42.46 24.55 o 6 12 1 641.22 708.42 55.85 o -6 13 1 1090.04 1125.75 74.09 o -5 13 1 419.82 405.44 96.61 o -4 13 1 582.79 534.62 48.72 o -3 13 1 98.44 197.53 32.13 o -2 13 1 951.09 923.45 60.95 o -1 13 1 214.20 279.76 36.05 o 0 13 1 510.12 635.96 50.76 o 1 13 1 208.96 201.63 33.79 o 2 13 1 101.46 92.87 34.92 o 3 13 1 1024.88 959.88 64.23 o 4 13 1 14.36 66.18 30.23 o 5 13 1 425.30 475.36 56.97 o -4 14 1 7.83 82.24 28.83 o -3 14 1 108.85 125.60 30.43 o -2 14 1 0.84 83.74 25.48 o -1 14 1 22.61 64.44 24.02 o 0 14 1 1.59 25.04 22.77 o 1 14 1 77.06 153.86 29.44 o 2 14 1 27.57 32.38 25.23 o 3 14 1 19.45 77.80 27.27 o -12 0 2 804.40 830.57 82.39 o -11 0 2 278.69 296.93 65.55 o -10 0 2 89.07 128.53 27.95 o -9 0 2 14.10 27.34 17.96 o -8 0 2 6214.37 6153.52 245.13 o -7 0 2 4791.90 4779.28 142.02 o -6 0 2 14821.83 15581.09 384.77 o -5 0 2 339.92 212.05 22.80 o -4 0 2 14.36 17.07 6.92 o -3 0 2 15769.23 16731.53 339.90 o -2 0 2 3213.63 3135.75 68.84 o -1 0 2 23507.33 26481.52 529.34 o 0 0 2 606.56 473.03 17.34 o 1 0 2 43591.25 48613.45 967.13 o 2 0 2 1247.02 1350.70 40.46 o 3 0 2 1362.27 1286.97 37.56 o 4 0 2 3181.13 2976.15 74.81 o 5 0 2 5183.52 5441.93 154.94 o 6 0 2 2498.70 2338.71 135.26 o 7 0 2 1.64 41.16 22.53 o 8 0 2 1127.18 1116.59 67.82 o 9 0 2 607.33 604.76 105.68 o 10 0 2 1965.51 1745.44 95.34 o -12 1 2 71.29 150.64 26.98 o -11 1 2 258.58 196.53 24.41 o -10 1 2 263.36 265.92 26.16 o -9 1 2 135.26 152.02 19.84 o -8 1 2 121.70 102.42 16.38 o -7 1 2 1361.79 1254.95 44.10 o -6 1 2 488.25 542.00 25.09 o -5 1 2 2.71 10.48 5.89 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