#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227162.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227162_Fobs loop_ _publ_author_name 'Wang, Jun' 'Dai, Chuntao' 'Zhao, Dongmei' _publ_section_title ; Bis[2-(1H-benzimidazol-2-yl)benzoato]copper(II) dihydrate ; _journal_coeditor_code BG2369 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1306 _journal_page_last m1307 _journal_volume 66 _journal_year 2010 _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 115.735 _cell_angle_gamma 90.000 _cell_length_a 11.6235 _cell_length_b 7.6920 _cell_length_c 16.1410 _exptl_crystal_F_000 590.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bg2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.22 _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 13004.54 12461.36 224.13 o 2 0 0 1275.17 1253.70 27.88 o 3 0 0 9505.84 9820.25 182.14 o 4 0 0 660.40 821.88 22.30 o 5 0 0 3102.44 3107.86 69.60 o 6 0 0 297.42 294.24 21.50 o 7 0 0 702.05 663.69 35.49 o 8 0 0 932.50 964.36 45.44 o 9 0 0 54.33 91.14 34.90 o 10 0 0 936.53 987.34 90.54 o 11 0 0 1193.78 1077.42 98.82 o 12 0 0 163.90 244.54 56.52 o 13 0 0 219.12 182.08 54.71 o 1 1 0 34.34 38.62 2.68 o 2 1 0 10218.15 10113.81 130.99 o 3 1 0 15.43 6.34 4.22 o 4 1 0 11.57 5.22 4.43 o 5 1 0 166.41 190.82 8.89 o 6 1 0 577.28 640.39 25.29 o 7 1 0 386.53 404.28 16.08 o 8 1 0 3.42 -15.14 10.09 o 9 1 0 0.07 5.75 13.81 o 10 1 0 0.59 -10.89 13.80 o 11 1 0 2.70 -13.68 19.31 o 12 1 0 16.54 47.84 25.90 o 13 1 0 19.83 18.41 39.03 o 0 2 0 5020.11 4998.85 78.76 o 1 2 0 5644.20 5488.34 66.90 o 2 2 0 214.96 295.27 11.20 o 3 2 0 1348.63 1243.71 20.85 o 4 2 0 1872.90 1755.06 32.38 o 5 2 0 562.04 700.29 15.21 o 6 2 0 1192.82 1087.10 24.72 o 7 2 0 1679.01 1615.85 42.67 o 8 2 0 943.14 920.91 42.10 o 9 2 0 291.19 322.99 32.95 o 10 2 0 76.94 89.27 18.98 o 11 2 0 489.38 500.48 37.65 o 12 2 0 252.89 240.09 32.70 o 13 2 0 93.08 106.52 29.00 o 1 3 0 621.44 699.24 13.43 o 2 3 0 50.70 48.56 5.31 o 3 3 0 1227.94 1313.81 20.84 o 4 3 0 812.05 799.31 16.42 o 5 3 0 98.51 117.34 9.16 o 6 3 0 67.52 90.45 10.14 o 7 3 0 187.14 202.56 17.77 o 8 3 0 0.03 -6.57 9.81 o 9 3 0 79.89 60.22 14.10 o 10 3 0 47.21 33.15 19.74 o 11 3 0 0.44 -0.18 14.46 o 12 3 0 3.02 -16.12 15.79 o 0 4 0 1030.73 891.01 21.83 o 1 4 0 13.65 3.85 3.19 o 2 4 0 13.19 3.22 3.93 o 3 4 0 619.51 629.33 14.05 o 4 4 0 1146.83 1098.23 22.07 o 5 4 0 1825.50 1738.51 33.88 o 6 4 0 669.41 591.51 29.83 o 7 4 0 837.69 818.58 33.43 o 8 4 0 681.60 667.10 39.68 o 9 4 0 91.56 79.29 15.73 o 10 4 0 19.83 50.65 15.37 o 11 4 0 164.50 159.98 28.94 o 12 4 0 130.69 110.23 27.86 o 1 5 0 1337.68 1356.63 25.21 o 2 5 0 93.73 97.22 7.08 o 3 5 0 256.38 260.16 12.09 o 4 5 0 225.60 238.13 13.57 o 5 5 0 28.00 35.05 17.24 o 6 5 0 135.58 86.88 18.00 o 7 5 0 19.29 31.03 13.31 o 8 5 0 83.56 47.49 19.43 o 9 5 0 0.76 -15.73 18.47 o 10 5 0 145.16 129.11 26.14 o 11 5 0 0.98 15.06 19.44 o 0 6 0 1128.41 1091.11 44.22 o 1 6 0 868.69 906.60 23.98 o 2 6 0 513.00 551.40 19.36 o 3 6 0 442.16 444.50 20.18 o 4 6 0 1082.39 1038.12 29.40 o 5 6 0 1924.04 1840.20 55.65 o 6 6 0 779.29 868.31 40.29 o 7 6 0 377.41 412.06 46.61 o 8 6 0 191.44 129.30 35.81 o 9 6 0 3.41 11.23 18.94 o 10 6 0 1.50 27.14 21.07 o 1 7 0 1.94 -3.86 9.86 o 2 7 0 31.77 34.83 10.55 o 3 7 0 55.74 48.69 12.12 o 4 7 0 8.77 -10.87 13.79 o 5 7 0 32.70 16.35 20.50 o 6 7 0 89.71 78.92 19.57 o 7 7 0 83.52 80.94 21.82 o 8 7 0 7.08 10.70 18.94 o 9 7 0 0.67 10.22 19.93 o 0 8 0 19.66 12.13 19.02 o 1 8 0 42.20 43.88 15.56 o 2 8 0 37.71 28.13 15.07 o 3 8 0 49.99 96.27 26.56 o 4 8 0 172.58 177.52 28.40 o 5 8 0 206.30 161.39 27.87 o 6 8 0 187.20 158.01 34.53 o 7 8 0 121.49 146.03 53.17 o 8 8 0 107.29 93.70 33.39 o 1 9 0 1.00 15.63 25.03 o 2 9 0 1.02 9.35 19.65 o 3 9 0 4.87 -15.82 18.00 o 4 9 0 4.54 -4.09 21.32 o 5 9 0 4.81 2.58 21.97 o -13 1 1 154.30 127.89 33.53 o -12 1 1 160.87 139.88 33.02 o -11 1 1 450.86 498.00 49.18 o -10 1 1 4.22 -0.45 14.71 o -9 1 1 2.96 1.15 13.82 o -8 1 1 1726.76 1751.49 50.08 o -7 1 1 1407.08 1433.99 29.24 o -6 1 1 1463.00 1459.25 27.21 o -5 1 1 4658.45 4661.91 59.82 o -4 1 1 3284.12 3184.69 44.22 o -3 1 1 90.33 62.77 5.35 o -2 1 1 1038.31 1166.23 17.31 o -1 1 1 2366.45 2369.31 29.11 o 0 1 1 10818.27 10722.93 147.20 o 1 1 1 3007.53 2788.83 39.01 o 2 1 1 673.06 598.13 13.02 o 3 1 1 9779.43 9816.41 139.45 o 4 1 1 124.16 99.31 7.28 o 5 1 1 2828.91 2668.55 41.73 o 6 1 1 3595.17 3762.19 63.30 o 7 1 1 686.73 684.29 26.06 o 8 1 1 215.80 216.14 20.13 o 9 1 1 18.10 -8.18 13.65 o 10 1 1 119.32 165.48 32.34 o 11 1 1 416.63 458.93 83.57 o 12 1 1 139.97 202.60 42.32 o 13 1 1 176.26 191.38 33.87 o -13 2 1 13.16 -4.28 22.36 o -12 2 1 186.95 150.11 46.02 o -11 2 1 8.46 -4.93 14.78 o -10 2 1 9.00 -1.91 13.15 o -9 2 1 34.18 10.94 11.51 o -8 2 1 38.66 31.51 11.46 o -7 2 1 1.24 1.08 8.53 o -6 2 1 263.16 280.17 10.98 o -5 2 1 0.64 4.68 4.01 o -4 2 1 144.52 141.12 6.58 o -3 2 1 3136.81 3337.48 39.53 o -2 2 1 1201.08 1208.70 19.90 o -1 2 1 1565.16 1681.68 23.74 o 0 2 1 539.54 528.15 9.78 o 1 2 1 1250.99 1244.85 21.86 o 2 2 1 890.23 964.24 16.87 o 3 2 1 0.61 -2.48 4.20 o 4 2 1 14.95 29.65 5.35 o 5 2 1 8.47 9.64 5.28 o 6 2 1 92.31 134.77 11.02 o 7 2 1 93.57 120.91 14.37 o 8 2 1 155.64 192.34 18.17 o 9 2 1 111.50 92.96 15.26 o 10 2 1 365.80 347.55 29.36 o 11 2 1 57.73 -0.77 19.16 o 12 2 1 0.71 -23.25 17.05 o 13 2 1 0.42 -12.36 21.70 o -13 3 1 77.81 84.75 22.32 o -12 3 1 279.56 282.73 30.38 o -11 3 1 505.66 508.40 35.71 o -10 3 1 222.89 263.30 30.87 o -9 3 1 421.38 426.53 25.43 o -8 3 1 1256.51 1269.95 38.77 o -7 3 1 787.21 776.25 29.15 o -6 3 1 1761.66 1783.55 34.04 o -5 3 1 2785.00 2836.76 40.67 o -4 3 1 1294.29 1336.84 21.26 o -3 3 1 301.55 265.26 11.72 o -2 3 1 56.69 52.76 4.27 o -1 3 1 7038.96 6865.54 73.99 o 0 3 1 5217.54 5221.40 66.13 o 1 3 1 1114.95 1028.53 17.88 o 2 3 1 2758.79 2727.84 38.92 o 3 3 1 3030.90 3115.20 38.13 o 4 3 1 2398.03 2348.72 36.09 o 5 3 1 1261.62 1273.12 27.37 o 6 3 1 2385.20 2425.81 49.99 o 7 3 1 2045.42 1979.60 52.06 o 8 3 1 762.20 777.64 34.46 o 9 3 1 202.59 208.73 25.67 o 10 3 1 45.84 55.09 17.13 o 11 3 1 213.31 266.37 39.38 o 12 3 1 59.24 81.91 26.03 o -12 4 1 22.23 16.24 20.42 o -11 4 1 1.34 5.76 17.21 o -10 4 1 97.77 70.57 17.97 o -9 4 1 7.76 31.33 12.70 o -8 4 1 103.78 113.28 15.45 o -7 4 1 453.15 487.24 24.52 o -6 4 1 0.02 -1.86 7.89 o -5 4 1 99.01 133.96 10.25 o -4 4 1 5.49 5.47 5.14 o -3 4 1 0.88 -4.84 3.79 o -2 4 1 95.05 83.23 5.94 o -1 4 1 674.39 718.95 12.16 o 0 4 1 78.61 87.09 5.80 o 1 4 1 818.87 868.44 15.97 o 2 4 1 247.64 257.89 9.19 o 3 4 1 236.24 255.72 10.43 o 4 4 1 24.01 19.03 6.61 o 5 4 1 782.13 720.30 22.61 o 6 4 1 14.57 -2.60 9.33 o 7 4 1 0.31 -7.22 9.58 o 8 4 1 48.08 48.19 13.62 o 9 4 1 1.01 -3.49 11.40 o 10 4 1 80.18 80.01 19.07 o 11 4 1 4.71 -12.27 16.15 o 12 4 1 0.33 32.80 23.91 o -12 5 1 185.02 107.07 28.35 o -11 5 1 68.57 67.73 34.38 o -10 5 1 14.63 18.41 19.28 o -9 5 1 336.18 392.26 59.80 o -8 5 1 185.35 212.40 38.18 o -7 5 1 32.74 25.57 12.42 o -6 5 1 177.33 178.43 17.37 o -5 5 1 395.10 439.93 21.55 o -4 5 1 445.22 459.18 18.18 o -3 5 1 356.94 402.27 13.30 o -2 5 1 987.75 1004.15 18.71 o -1 5 1 2087.91 2042.51 29.51 o 0 5 1 2784.54 2785.45 34.98 o 1 5 1 1949.90 1993.75 28.38 o 2 5 1 572.81 549.35 15.65 o 3 5 1 6.37 7.41 5.99 o 4 5 1 19.71 9.40 7.67 o 5 5 1 108.94 131.30 14.96 o 6 5 1 95.42 95.54 14.27 o 7 5 1 660.12 641.72 30.94 o 8 5 1 348.03 297.88 36.59 o 9 5 1 3.05 15.16 17.86 o 10 5 1 260.29 286.52 35.48 o 11 5 1 317.82 316.69 69.89 o -11 6 1 16.82 14.05 22.33 o -10 6 1 33.36 34.21 21.69 o -9 6 1 49.30 11.67 18.57 o -8 6 1 12.08 -0.92 14.61 o -7 6 1 0.03 -4.15 14.87 o -6 6 1 39.74 28.92 11.28 o -5 6 1 72.67 75.18 12.71 o -4 6 1 43.03 34.28 9.05 o -3 6 1 3.58 -0.57 6.94 o -2 6 1 51.96 36.72 8.48 o -1 6 1 27.24 25.18 7.33 o 0 6 1 145.03 155.80 12.11 o 1 6 1 90.34 89.93 12.21 o 2 6 1 140.80 134.09 14.23 o 3 6 1 8.34 6.22 7.84 o 4 6 1 0.09 -1.38 8.73 o 5 6 1 2.61 9.31 11.07 o 6 6 1 29.24 26.90 13.58 o 7 6 1 34.95 31.09 17.28 o 8 6 1 0.01 -2.59 22.37 o 9 6 1 0.65 2.40 17.84 o 10 6 1 5.00 12.33 22.43 o -10 7 1 39.66 42.56 24.40 o -9 7 1 18.11 -17.12 18.03 o -8 7 1 81.59 104.45 24.59 o -7 7 1 113.24 90.80 22.25 o -6 7 1 230.30 211.36 21.19 o -5 7 1 348.20 375.06 26.83 o -4 7 1 2.20 2.44 9.66 o -3 7 1 57.78 75.37 14.19 o -2 7 1 741.68 765.29 32.63 o -1 7 1 1084.86 1094.25 33.70 o 0 7 1 926.77 1003.03 44.81 o 1 7 1 279.43 287.60 20.15 o 2 7 1 9.53 32.90 11.26 o 3 7 1 25.06 39.63 11.77 o 4 7 1 74.58 70.45 20.52 o 5 7 1 7.52 7.37 18.55 o 6 7 1 42.21 94.12 59.56 o 7 7 1 56.15 79.40 25.69 o 8 7 1 103.97 101.20 31.19 o 9 7 1 90.51 70.90 25.26 o -8 8 1 3.85 -23.43 24.27 o -7 8 1 18.00 -13.98 33.22 o -6 8 1 5.24 -27.47 18.31 o -5 8 1 4.97 13.70 18.34 o -4 8 1 0.81 -9.18 16.82 o -3 8 1 31.33 38.22 19.62 o -2 8 1 10.98 5.64 13.00 o -1 8 1 16.78 24.18 16.88 o 0 8 1 57.02 19.65 12.94 o 1 8 1 55.76 62.59 17.07 o 2 8 1 5.31 9.63 12.77 o 3 8 1 0.52 -8.24 18.71 o 4 8 1 7.27 14.11 18.99 o 5 8 1 4.96 4.95 18.79 o 6 8 1 2.92 -3.26 21.60 o 7 8 1 10.72 10.51 24.63 o -6 9 1 129.94 109.54 36.36 o -5 9 1 128.98 120.62 30.14 o -4 9 1 138.34 128.00 27.49 o -3 9 1 54.77 32.39 21.44 o -2 9 1 46.55 83.74 61.41 o -1 9 1 101.77 105.87 68.11 o 0 9 1 151.67 172.76 35.79 o 1 9 1 168.68 156.04 35.15 o 2 9 1 205.04 177.52 29.00 o 3 9 1 158.44 215.69 43.70 o 4 9 1 84.41 58.38 25.75 o 5 9 1 119.25 93.81 28.68 o -14 0 2 209.41 262.68 66.38 o -13 0 2 189.35 201.10 56.28 o -12 0 2 354.88 319.96 59.20 o -11 0 2 242.18 362.79 59.84 o -10 0 2 33.36 26.89 18.62 o -9 0 2 215.11 199.12 28.54 o -8 0 2 1951.65 2063.82 201.95 o -7 0 2 1985.90 1958.56 49.62 o -6 0 2 3227.34 3235.45 57.30 o -5 0 2 2531.91 2638.26 46.75 o -4 0 2 1332.77 1259.13 26.41 o -3 0 2 77.94 69.36 5.94 o -2 0 2 13359.10 12865.50 231.65 o -1 0 2 12789.68 12260.52 256.16 o 0 0 2 268.42 296.11 9.51 o 1 0 2 1880.35 1140.51 52.50 o 2 0 2 808.92 659.68 20.37 o 3 0 2 4715.85 4610.66 92.85 o 4 0 2 110.99 203.18 15.53 o 5 0 2 295.14 262.17 15.32 o 6 0 2 2251.19 2275.04 57.17 o 7 0 2 256.91 278.74 22.53 o 8 0 2 1303.79 1182.92 58.65 o 9 0 2 392.79 398.66 58.59 o 10 0 2 258.53 208.40 48.56 o 11 0 2 469.80 536.79 77.99 o 12 0 2 72.30 55.61 40.76 o -14 1 2 0.22 15.58 27.59 o -13 1 2 0.65 19.53 22.52 o -12 1 2 253.09 204.31 36.62 o -11 1 2 9.79 25.74 20.53 o -10 1 2 6.26 -7.55 13.47 o -9 1 2 7.50 -6.19 13.59 o -8 1 2 563.46 570.40 23.25 o -7 1 2 104.98 129.81 12.84 o -6 1 2 4.01 -0.52 3.72 o -5 1 2 44.38 56.01 6.44 o -4 1 2 2.33 4.94 5.22 o -3 1 2 5731.82 5960.12 92.81 o -2 1 2 5528.11 5662.81 74.63 o -1 1 2 1662.92 1780.43 23.99 o 0 1 2 44.40 34.10 2.93 o 1 1 2 1415.55 1499.12 25.69 o 2 1 2 1710.36 1720.86 28.19 o 3 1 2 296.36 290.29 11.68 o 4 1 2 262.40 296.50 16.14 o 5 1 2 21.51 39.16 7.02 o 6 1 2 0.69 3.25 8.12 o 7 1 2 197.25 230.03 18.61 o 8 1 2 4.52 11.83 12.12 o 9 1 2 19.66 8.64 19.83 o 10 1 2 2.04 10.14 21.15 o 11 1 2 11.39 -6.79 21.39 o 12 1 2 0.21 -27.03 18.02 o -13 2 2 92.54 70.42 24.24 o -12 2 2 164.19 168.29 24.74 o -11 2 2 477.62 471.02 57.28 o -10 2 2 220.50 245.15 24.76 o -9 2 2 305.98 305.85 24.73 o -8 2 2 1113.74 1139.79 36.29 o -7 2 2 214.61 225.96 12.82 o -6 2 2 2610.22 2558.82 35.42 o -5 2 2 7120.30 7237.40 84.15 o -4 2 2 5.05 11.13 3.84 o -3 2 2 283.85 243.20 7.13 o -2 2 2 8.07 3.30 3.33 o -1 2 2 2366.77 2254.67 28.94 o 0 2 2 13976.97 14167.14 196.14 o 1 2 2 510.53 432.02 12.39 o 2 2 2 4101.02 4173.99 60.57 o 3 2 2 447.12 421.83 11.96 o 4 2 2 14.17 7.25 4.81 o 5 2 2 3513.05 3551.85 53.57 o 6 2 2 1856.03 1860.90 41.47 o 7 2 2 1178.87 1182.54 38.16 o 8 2 2 336.48 381.00 29.45 o 9 2 2 51.61 74.28 14.83 o 10 2 2 296.71 309.83 28.38 o 11 2 2 325.23 368.20 39.25 o 12 2 2 52.17 14.03 36.05 o -13 3 2 6.75 21.97 20.95 o -12 3 2 68.54 85.43 21.33 o -11 3 2 6.85 -5.14 14.16 o -10 3 2 25.75 4.58 13.09 o -9 3 2 65.69 59.81 13.55 o -8 3 2 0.01 0.81 9.40 o -7 3 2 460.40 452.85 22.91 o -6 3 2 17.65 0.09 6.57 o -5 3 2 21.02 16.72 5.68 o -4 3 2 50.65 51.05 4.69 o -3 3 2 185.03 206.24 6.83 o -2 3 2 163.23 167.93 6.90 o -1 3 2 204.79 209.90 7.94 o 0 3 2 397.49 367.95 10.76 o 1 3 2 3.85 8.57 3.52 o 2 3 2 779.14 843.81 15.57 o 3 3 2 946.30 1043.32 19.44 o 4 3 2 0.00 5.82 5.59 o 5 3 2 49.87 46.85 9.60 o 6 3 2 22.14 43.31 10.97 o 7 3 2 80.60 51.96 12.45 o 8 3 2 1.16 3.87 10.97 o 9 3 2 5.39 20.11 13.18 o 10 3 2 30.87 5.91 15.37 o 11 3 2 14.97 13.35 17.90 o 12 3 2 0.02 -27.14 33.06 o -13 4 2 123.56 125.68 41.39 o -12 4 2 193.03 242.43 33.12 o -11 4 2 264.20 334.90 35.68 o -10 4 2 88.05 62.83 16.45 o -9 4 2 432.75 415.93 29.70 o -8 4 2 184.36 201.26 20.39 o -7 4 2 173.85 225.42 18.46 o -6 4 2 2555.42 2482.90 55.90 o -5 4 2 572.68 585.00 17.03 o -4 4 2 382.02 360.99 10.69 o -3 4 2 561.80 523.42 11.74 o -2 4 2 234.95 240.34 8.00 o -1 4 2 2635.75 2560.65 33.15 o 0 4 2 1113.37 1021.24 17.30 o 1 4 2 1960.60 1971.91 28.93 o 2 4 2 2181.10 2248.28 35.04 o 3 4 2 267.38 246.10 17.79 o 4 4 2 659.80 629.14 20.72 o 5 4 2 690.31 642.74 23.93 o 6 4 2 868.85 857.92 31.96 o 7 4 2 1369.91 1324.73 42.79 o 8 4 2 176.53 202.65 20.32 o 9 4 2 1.91 11.09 12.82 o 10 4 2 161.58 170.63 32.87 o 11 4 2 93.01 68.75 21.34 o -12 5 2 1.56 -7.39 20.15 o -11 5 2 39.12 55.87 22.38 o -10 5 2 4.97 10.66 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