#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218746.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_2218746_Fobs loop_ _publ_author_name 'Gao, Qian' 'Gao, Wei-Hong' 'Zhang, Chao-Yan' 'Xie, Ya-Bo' _publ_section_title ; Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-\kN^3^)copper(II) pentahydrate ; _journal_coeditor_code KJ2082 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m928 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.155 _cell_angle_beta 78.622 _cell_angle_gamma 74.880 _cell_length_a 6.8449 _cell_length_b 11.4381 _cell_length_c 12.3549 _exptl_crystal_F_000 466.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file kj2082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 169.42 _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' 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 6936.67 6784.75 123.29 o 2 0 0 14.24 27.69 3.71 o 3 0 0 1218.70 1282.15 31.95 o 4 0 0 97.39 81.56 8.15 o 5 0 0 2406.96 2519.11 61.07 o 6 0 0 244.00 244.88 15.83 o 7 0 0 7.03 14.70 5.37 o -7 1 0 82.99 92.47 11.99 o -6 1 0 630.94 635.93 26.93 o -5 1 0 1475.28 1404.92 25.24 o -4 1 0 97.82 101.32 5.21 o -3 1 0 154.13 184.47 10.18 o -2 1 0 1722.89 2044.78 27.95 o -1 1 0 1542.72 1539.44 31.77 o 0 1 0 2098.26 2075.17 39.21 o 1 1 0 103.80 168.40 5.55 o 2 1 0 142.33 194.59 7.94 o 3 1 0 197.19 309.80 19.26 o 4 1 0 877.25 800.73 17.33 o 5 1 0 790.86 796.44 26.64 o 6 1 0 217.17 218.05 14.28 o 7 1 0 64.71 61.96 9.36 o -7 2 0 5.07 -4.76 5.21 o -6 2 0 259.43 272.28 17.78 o -5 2 0 33.69 33.83 4.13 o -4 2 0 30.45 36.37 3.61 o -3 2 0 2968.49 3097.35 44.70 o -2 2 0 37.12 19.93 3.05 o -1 2 0 1818.69 1854.95 49.35 o 0 2 0 238.93 332.43 9.65 o 1 2 0 428.72 423.20 8.27 o 2 2 0 3857.04 4052.85 77.40 o 3 2 0 2819.08 2958.03 60.73 o 4 2 0 1526.32 1525.92 37.64 o 5 2 0 131.48 138.10 10.23 o 6 2 0 141.99 143.33 11.76 o 7 2 0 14.70 25.08 4.93 o -7 3 0 228.91 238.09 18.49 o -6 3 0 12.68 13.23 6.65 o -5 3 0 99.27 95.05 10.76 o -4 3 0 508.90 503.27 12.39 o -3 3 0 1086.37 1068.78 18.57 o -2 3 0 1298.49 1187.68 19.15 o -1 3 0 513.16 564.98 9.55 o 0 3 0 538.03 650.75 11.92 o 1 3 0 19.98 7.54 2.09 o 2 3 0 12354.88 12117.41 158.23 o 3 3 0 509.43 502.88 16.28 o 4 3 0 65.42 70.96 7.10 o 5 3 0 0.97 5.73 4.18 o 6 3 0 95.80 115.50 8.93 o 7 3 0 749.42 716.06 21.09 o -6 4 0 17.01 15.46 7.39 o -5 4 0 283.99 266.29 17.36 o -4 4 0 2158.47 2156.12 33.84 o -3 4 0 3377.93 3425.78 47.58 o -2 4 0 305.23 386.72 12.86 o -1 4 0 2229.66 2485.94 28.23 o 0 4 0 3.45 8.63 2.21 o 1 4 0 337.48 285.34 8.55 o 2 4 0 4501.50 4316.86 75.95 o 3 4 0 368.44 338.77 10.18 o 4 4 0 7.50 3.64 2.84 o 5 4 0 247.06 248.39 10.59 o 6 4 0 591.21 581.29 17.67 o 7 4 0 937.84 922.22 29.63 o -6 5 0 27.12 40.79 10.20 o -5 5 0 297.14 281.49 18.62 o -4 5 0 548.52 522.84 23.88 o -3 5 0 569.31 566.04 13.11 o -2 5 0 22.74 19.69 2.25 o -1 5 0 745.53 621.83 10.08 o 0 5 0 381.23 557.99 12.35 o 1 5 0 34.02 12.54 3.94 o 2 5 0 474.86 273.39 13.04 o 3 5 0 0.93 -1.25 2.39 o 4 5 0 5.36 15.43 3.91 o 5 5 0 230.05 246.82 10.91 o 6 5 0 634.00 731.54 20.58 o 7 5 0 114.40 133.16 15.60 o -6 6 0 184.50 211.90 19.01 o -5 6 0 27.89 7.07 6.76 o -4 6 0 71.39 89.58 11.34 o -3 6 0 33.74 30.28 3.88 o -2 6 0 1348.66 1359.23 23.56 o -1 6 0 1255.06 1244.25 29.40 o 0 6 0 8.06 17.72 3.08 o 1 6 0 316.91 320.99 10.04 o 2 6 0 257.45 261.32 9.56 o 3 6 0 202.84 184.37 8.44 o 4 6 0 2398.20 2336.23 40.63 o 5 6 0 7.91 5.47 5.48 o 6 6 0 90.96 83.50 12.91 o 7 6 0 105.72 105.44 14.31 o -5 7 0 15.55 9.44 6.84 o -4 7 0 63.49 65.88 10.63 o -3 7 0 1073.59 1117.67 37.85 o -2 7 0 2279.74 2250.80 57.36 o -1 7 0 1526.57 1478.32 41.08 o 0 7 0 0.86 0.78 2.68 o 1 7 0 46.07 65.80 5.56 o 2 7 0 85.31 84.22 6.19 o 3 7 0 1384.27 1352.96 26.99 o 4 7 0 425.96 466.81 15.28 o 5 7 0 66.55 69.20 7.25 o 6 7 0 1.02 -1.50 4.04 o 7 7 0 21.65 18.33 8.68 o -5 8 0 0.63 5.18 6.08 o -4 8 0 21.58 16.88 7.31 o -3 8 0 56.61 68.51 10.39 o -2 8 0 790.10 839.57 31.22 o -1 8 0 397.02 423.61 20.33 o 0 8 0 120.89 110.64 10.60 o 1 8 0 1614.05 1647.43 49.17 o 2 8 0 907.25 895.97 27.69 o 3 8 0 899.60 865.47 31.28 o 4 8 0 4.45 4.71 4.17 o 5 8 0 147.94 160.01 13.86 o 6 8 0 454.66 459.28 26.51 o 7 8 0 236.39 234.39 21.54 o -4 9 0 352.64 389.32 24.46 o -3 9 0 41.74 44.76 9.86 o -2 9 0 153.73 139.34 13.44 o -1 9 0 30.95 19.72 6.73 o 0 9 0 1173.29 1179.53 37.45 o 1 9 0 1234.28 1207.28 30.06 o 2 9 0 1535.85 1578.77 31.73 o 3 9 0 215.61 205.85 13.53 o 4 9 0 10.39 6.19 4.35 o 5 9 0 269.61 299.93 13.53 o 6 9 0 184.86 199.54 18.73 o -3 10 0 50.73 43.26 10.07 o -2 10 0 58.73 57.65 10.73 o -1 10 0 25.35 24.30 7.57 o 0 10 0 690.67 732.61 29.53 o 1 10 0 910.87 921.58 32.82 o 2 10 0 3.27 3.20 4.16 o 3 10 0 168.12 163.26 22.38 o 4 10 0 242.82 233.76 11.99 o 5 10 0 336.47 317.05 14.43 o 6 10 0 7.87 12.23 8.76 o -2 11 0 1.58 8.26 6.29 o -1 11 0 771.11 813.88 34.16 o 0 11 0 758.96 736.32 31.03 o 1 11 0 338.52 337.56 19.78 o 2 11 0 43.41 39.66 8.34 o 3 11 0 74.68 85.57 8.25 o 4 11 0 726.86 716.65 21.82 o 5 11 0 1228.25 1192.26 45.81 o -1 12 0 229.59 257.95 19.38 o 0 12 0 115.59 130.95 14.12 o 1 12 0 3.24 10.20 6.34 o 2 12 0 236.77 243.30 17.54 o 3 12 0 159.04 190.96 16.12 o 4 12 0 176.13 170.64 11.49 o 5 12 0 1.08 3.92 7.97 o 1 13 0 461.90 484.63 26.30 o 2 13 0 103.85 121.95 13.57 o 3 13 0 103.28 140.26 14.44 o -2 -13 1 68.83 50.79 10.41 o -1 -13 1 16.68 18.70 7.71 o -4 -12 1 2.69 8.23 7.63 o -3 -12 1 217.72 206.66 17.49 o -2 -12 1 108.28 133.24 14.33 o -1 -12 1 462.16 482.76 25.33 o 0 -12 1 252.13 229.62 18.73 o 1 -12 1 72.48 68.43 11.76 o -5 -11 1 140.96 126.41 10.58 o -4 -11 1 252.49 242.49 12.80 o -3 -11 1 6.66 15.23 7.84 o -2 -11 1 45.31 41.53 9.49 o -1 -11 1 329.03 344.74 20.46 o 0 -11 1 320.42 313.73 19.94 o 1 -11 1 3.07 6.65 6.36 o 2 -11 1 31.91 19.94 7.65 o -6 -10 1 21.64 27.75 9.78 o -5 -10 1 35.67 41.40 8.15 o -4 -10 1 2249.16 2180.22 43.03 o -3 -10 1 845.81 813.61 22.18 o -2 -10 1 7.54 7.02 6.52 o -1 -10 1 0.89 8.55 6.10 o 0 -10 1 33.37 34.48 8.07 o 1 -10 1 329.62 345.90 20.70 o 2 -10 1 209.19 213.06 17.67 o 3 -10 1 143.56 127.16 14.99 o -6 -9 1 11.05 6.47 5.15 o -5 -9 1 390.46 398.87 16.13 o -4 -9 1 612.36 614.11 18.86 o -3 -9 1 25.58 31.37 6.14 o -2 -9 1 71.53 72.55 6.84 o -1 -9 1 46.93 36.29 8.26 o 0 -9 1 553.00 506.83 23.28 o 1 -9 1 1425.54 1364.91 42.95 o 2 -9 1 148.91 168.77 15.02 o 3 -9 1 6.26 16.07 7.13 o 4 -9 1 0.53 -1.42 5.60 o -7 -8 1 13.04 11.76 8.65 o -6 -8 1 247.12 255.02 13.30 o -5 -8 1 215.99 252.58 25.79 o -4 -8 1 215.48 207.24 10.81 o -3 -8 1 24.88 30.07 5.27 o -2 -8 1 247.12 229.70 25.31 o -1 -8 1 687.82 678.93 17.48 o 0 -8 1 2027.10 1918.76 50.73 o 1 -8 1 1016.13 963.50 33.01 o 2 -8 1 262.27 279.91 17.57 o 3 -8 1 8.27 25.43 7.73 o 4 -8 1 1.18 -5.63 4.18 o 5 -8 1 155.05 185.57 17.81 o -7 -7 1 28.00 13.94 7.94 o -6 -7 1 415.44 410.46 16.24 o -5 -7 1 413.12 431.88 15.52 o -4 -7 1 144.05 139.59 8.91 o -3 -7 1 259.91 292.92 17.58 o -2 -7 1 278.21 245.31 9.82 o -1 -7 1 2301.67 2187.62 42.15 o 0 -7 1 726.06 715.06 16.26 o 1 -7 1 1731.40 1784.85 47.34 o 2 -7 1 73.63 62.95 5.29 o 3 -7 1 628.85 640.92 17.13 o 4 -7 1 979.56 1017.70 37.71 o 5 -7 1 3.12 12.05 7.52 o -7 -6 1 845.61 821.50 24.73 o -6 -6 1 128.30 129.71 9.46 o -5 -6 1 23.89 21.99 5.20 o -4 -6 1 2.11 -3.18 3.70 o -3 -6 1 51.12 41.96 4.94 o -2 -6 1 3549.16 3378.35 51.80 o -1 -6 1 109.53 73.49 5.15 o 0 -6 1 3.12 1.69 2.41 o 1 -6 1 157.18 160.06 11.12 o 2 -6 1 509.65 509.50 12.80 o 3 -6 1 3348.04 3381.52 49.53 o 4 -6 1 112.84 125.92 12.89 o 5 -6 1 24.72 29.04 8.23 o 6 -6 1 35.42 48.60 10.89 o -7 -5 1 245.15 268.61 13.44 o -6 -5 1 19.22 14.81 4.43 o -5 -5 1 51.06 65.87 13.68 o -4 -5 1 382.77 363.38 12.79 o -3 -5 1 1278.57 1271.06 24.75 o -2 -5 1 8901.53 8757.88 215.00 o -1 -5 1 7.61 12.91 2.72 o 0 -5 1 1213.85 1428.24 32.61 o 1 -5 1 1714.83 1743.06 21.68 o 2 -5 1 4981.54 4932.90 65.49 o 3 -5 1 3252.16 3244.00 46.82 o 4 -5 1 1.74 7.04 3.68 o 5 -5 1 26.24 34.77 8.63 o 6 -5 1 14.21 9.73 7.00 o -7 -4 1 168.93 150.71 12.98 o -6 -4 1 295.27 287.25 16.70 o -5 -4 1 78.19 90.58 9.49 o -4 -4 1 568.55 597.03 21.72 o -3 -4 1 5341.75 5753.90 113.22 o -2 -4 1 258.83 228.78 12.30 o -1 -4 1 2306.12 2534.55 37.82 o 0 -4 1 5.10 2.17 2.55 o 1 -4 1 24.48 62.09 3.72 o 2 -4 1 769.90 650.97 13.25 o 3 -4 1 115.52 96.49 5.41 o 4 -4 1 2.74 8.01 2.90 o 5 -4 1 60.05 54.57 9.28 o 6 -4 1 580.42 510.67 25.72 o -7 -3 1 22.66 27.40 7.50 o -6 -3 1 1.12 -3.63 3.89 o -5 -3 1 358.75 365.49 17.46 o -4 -3 1 29.36 18.91 4.81 o -3 -3 1 1375.17 1334.33 33.35 o -2 -3 1 308.83 330.83 12.65 o -1 -3 1 2098.78 2100.86 43.30 o 0 -3 1 4714.99 4800.63 92.23 o 1 -3 1 6.76 12.68 2.09 o 2 -3 1 621.86 586.71 11.66 o 3 -3 1 364.93 451.60 14.32 o 4 -3 1 98.94 111.34 7.30 o 5 -3 1 1451.36 1482.68 27.02 o 6 -3 1 798.76 835.73 32.69 o 7 -3 1 200.22 236.54 18.94 o -7 -2 1 13.36 18.62 6.02 o -6 -2 1 1130.53 1065.75 34.87 o -5 -2 1 609.89 649.35 24.04 o -4 -2 1 1156.18 1196.81 32.80 o -3 -2 1 2.61 0.71 2.52 o -2 -2 1 1399.22 1394.29 31.88 o -1 -2 1 3367.14 3276.60 63.38 o 0 -2 1 7562.82 7346.95 134.77 o 1 -2 1 4.60 21.55 6.89 o 2 -2 1 177.83 195.09 5.78 o 3 -2 1 342.32 309.30 8.35 o 4 -2 1 381.49 369.13 15.02 o 5 -2 1 334.71 359.13 11.24 o 6 -2 1 3.26 -3.50 3.94 o 7 -2 1 14.24 12.47 7.26 o -7 -1 1 319.00 307.84 18.86 o -6 -1 1 25.34 20.41 5.97 o -5 -1 1 128.61 124.74 10.57 o -4 -1 1 5.60 11.49 4.08 o -3 -1 1 964.40 1018.10 27.14 o -2 -1 1 2665.29 2704.74 54.76 o -1 -1 1 4758.56 4613.75 85.92 o 0 -1 1 374.30 290.90 8.02 o 1 -1 1 57.40 58.41 2.63 o 2 -1 1 99.47 106.12 6.40 o 3 -1 1 321.09 271.42 7.55 o 4 -1 1 1085.22 1035.82 19.25 o 5 -1 1 1444.92 1447.81 26.01 o 6 -1 1 14.03 6.45 2.98 o 7 -1 1 18.63 11.55 7.31 o -7 0 1 140.83 132.32 13.52 o -6 0 1 94.69 104.81 11.20 o -5 0 1 113.50 134.45 11.57 o -4 0 1 50.11 45.50 6.84 o -3 0 1 1431.02 1444.08 36.16 o -2 0 1 555.69 848.20 22.33 o -1 0 1 18.42 42.05 3.31 o 0 0 1 0.03 -0.75 0.50 o 1 0 1 55.69 122.87 4.21 o 2 0 1 45.66 25.62 3.55 o 3 0 1 288.51 394.66 14.10 o 4 0 1 699.67 605.50 20.38 o 5 0 1 40.55 53.60 7.50 o 6 0 1 12.35 14.00 4.10 o 7 0 1 226.56 235.27 9.35 o -7 1 1 29.62 37.94 7.63 o -6 1 1 24.20 22.88 6.94 o -5 1 1 674.82 692.61 26.77 o -4 1 1 2129.25 2135.77 52.52 o -3 1 1 17.16 31.03 5.21 o -2 1 1 1928.82 2295.67 49.34 o -1 1 1 2748.63 2787.10 38.75 o 0 1 1 888.66 843.99 17.31 o 1 1 1 8688.97 8312.39 280.84 o 2 1 1 28701.64 25286.32 1012.78 o 3 1 1 277.59 273.68 10.94 o 4 1 1 255.03 266.42 12.57 o 5 1 1 1461.78 1476.87 39.19 o 6 1 1 209.37 208.61 9.88 o 7 1 1 187.23 180.40 9.96 o -7 2 1 2.28 2.89 6.76 o -6 2 1 421.24 428.29 22.57 o -5 2 1 2521.35 2561.46 64.43 o -4 2 1 1770.86 1763.25 28.02 o -3 2 1 206.86 194.55 7.21 o -2 2 1 4.42 0.44 1.47 o -1 2 1 2389.63 2427.79 34.85 o 0 2 1 3194.12 3080.28 41.78 o 1 2 1 2154.60 2219.25 31.01 o 2 2 1 3292.32 3851.78 72.38 o 3 2 1 704.13 797.00 15.54 o 4 2 1 631.99 635.80 21.24 o 5 2 1 426.30 390.40 12.47 o 6 2 1 364.59 358.33 12.89 o 7 2 1 1.14 2.34 3.17 o 8 2 1 55.22 31.56 8.68 o -7 3 1 57.25 58.83 11.73 o -6 3 1 185.68 200.69 16.83 o -5 3 1 476.36 463.56 22.49 o -4 3 1 502.27 496.92 11.90 o -3 3 1 62.27 73.34 4.04 o -2 3 1 268.10 309.47 8.98 o -1 3 1 4533.11 4275.96 45.06 o 0 3 1 481.89 380.24 8.47 o 1 3 1 1042.15 989.42 16.56 o 2 3 1 20.02 22.56 2.62 o 3 3 1 736.25 700.94 14.53 o 4 3 1 5232.89 5356.56 76.55 o 5 3 1 814.32 882.29 20.30 o 6 3 1 77.90 85.89 7.09 o 7 3 1 0.91 5.89 5.34 o 8 3 1 10.43 2.39 5.52 o -6 4 1 404.64 379.43 22.62 o -5 4 1 247.72 230.65 16.36 o -4 4 1 89.64 101.49 10.70 o -3 4 1 68.23 64.85 4.05 o -2 4 1 1580.00 1516.76 19.25 o -1 4 1 231.45 152.82 5.83 o 0 4 1 2108.17 2134.92 32.16 o 1 4 1 301.53 327.55 8.64 o 2 4 1 101.72 121.90 6.10 o 3 4 1 3194.71 3250.97 48.36 o 4 4 1 3311.62 3418.31 52.43 o 5 4 1 132.43 124.78 7.63 o 6 4 1 57.64 43.36 12.83 o 7 4 1 2.95 7.18 6.02 o 8 4 1 112.64 105.46 14.44 o -6 5 1 120.08 131.34 14.83 o -5 5 1 25.73 23.20 7.60 o -4 5 1 38.15 33.37 7.81 o -3 5 1 1975.39 1967.54 30.35 o -2 5 1 4151.38 4279.10 47.39 o -1 5 1 6933.08 7232.55 98.20 o 0 5 1 346.07 358.36 9.63 o 1 5 1 1770.49 2021.32 32.26 o 2 5 1 1992.33 1976.84 31.94 o 3 5 1 556.74 501.91 40.80 o 4 5 1 17.57 33.10 4.53 o 5 5 1 1.66 2.58 3.42 o 6 5 1 135.73 136.16 14.44 o 7 5 1 352.33 411.94 25.20 o -6 6 1 61.01 51.02 10.99 o -5 6 1 22.18 10.76 7.02 o -4 6 1 10.70 4.76 5.50 o -3 6 1 1056.82 980.38 33.59 o -2 6 1 1193.61 1166.55 22.80 o -1 6 1 286.03 292.33 9.23 o 0 6 1 555.24 559.00 13.47 o 1 6 1 2835.98 2769.41 43.12 o 2 6 1 2764.58 2636.88 41.70 o 3 6 1 461.33 414.66 12.13 o 4 6 1 15.39 11.03 7.42 o 5 6 1 102.63 97.61 7.50 o 6 6 1 325.92 347.19 22.09 o 7 6 1 578.37 575.65 31.09 o -5 7 1 8.64 3.97 5.84 o -4 7 1 453.69 501.65 25.67 o -3 7 1 212.61 192.57 14.78 o -2 7 1 135.90 119.09 11.34 o -1 7 1 311.52 320.05 10.43 o 0 7 1 356.35 334.03 10.67 o 1 7 1 1604.27 1575.61 28.65 o 2 7 1 1477.60 1513.20 28.28 o 3 7 1 420.03 411.55 12.86 o 4 7 1 8.44 6.66 4.51 o 5 7 1 3.94 -1.78 3.60 o 6 7 1 670.96 712.94 33.03 o 7 7 1 79.31 74.27 13.70 o -5 8 1 28.37 24.38 8.97 o -4 8 1 437.22 428.27 24.35 o -3 8 1 21.42 36.58 8.36 o -2 8 1 278.20 280.54 17.33 o -1 8 1 1320.40 1279.31 38.87 o 0 8 1 195.31 177.38 11.22 o 1 8 1 1362.77 1350.95 26.70 o 2 8 1 24.57 29.93 4.96 o 3 8 1 323.20 322.11 12.04 o 4 8 1 40.65 36.37 5.60 o 5 8 1 108.74 116.54 24.34 o 6 8 1 192.60 201.85 18.28 o 7 8 1 226.52 226.18 20.78 o -4 9 1 68.20 59.04 11.39 o -3 9 1 38.96 54.31 10.47 o -2 9 1 154.74 183.78 15.33 o -1 9 1 11.95 16.83 6.84 o 0 9 1 433.71 428.27 20.65 o 1 9 1 551.22 520.91 15.57 o 2 9 1 23.66 32.17 5.46 o 3 9 1 918.16 883.39 21.86 o 4 9 1 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