#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236842.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_2236842_Fobs loop_ _publ_author_name 'Wang, Jun' 'Nie, Jian-Hua' _publ_section_title ; Bis[2-(1H-benzimidazol-2-yl)acetato-\k^2^N^3^,O]bis(ethanol-\kO)nickel(II) ; _journal_coeditor_code CV5355 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1461 _journal_volume 68 _journal_year 2012 _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 98.956 _cell_angle_gamma 90.000 _cell_length_a 10.4414 _cell_length_b 9.6394 _cell_length_c 11.4798 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv5355Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.76 _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 2 0 0 1818.96 1833.73 29.37 o 3 0 0 3215.36 3167.95 86.86 o 4 0 0 158.34 203.47 16.44 o 5 0 0 605.04 634.73 27.69 o 6 0 0 6.84 12.39 8.94 o 7 0 0 224.02 214.80 49.10 o 8 0 0 297.52 369.30 68.04 o 9 0 0 10.20 1.60 33.09 o 10 0 0 66.81 111.27 52.83 o 11 0 0 47.35 53.90 45.36 o 12 0 0 34.70 45.36 51.23 o 1 1 0 1746.59 1654.43 20.09 o 2 1 0 806.52 790.77 15.00 o 3 1 0 900.06 911.77 18.50 o 4 1 0 231.40 268.96 13.34 o 5 1 0 68.85 104.82 10.68 o 6 1 0 8.27 21.31 7.26 o 7 1 0 184.20 204.75 33.55 o 8 1 0 145.78 159.95 50.83 o 9 1 0 42.28 17.99 23.21 o 10 1 0 3.94 3.16 21.09 o 11 1 0 10.60 -8.69 38.29 o 12 1 0 3.08 -10.43 28.02 o 0 2 0 67.28 69.10 8.84 o 1 2 0 596.64 580.48 12.93 o 2 2 0 1023.60 1031.56 23.81 o 3 2 0 2950.63 2708.78 39.73 o 4 2 0 3407.78 3319.16 42.04 o 5 2 0 732.32 662.51 21.23 o 6 2 0 2499.64 2482.29 59.61 o 7 2 0 1697.20 1790.08 54.84 o 8 2 0 454.25 474.75 52.15 o 9 2 0 335.98 280.59 44.60 o 10 2 0 26.44 41.76 27.60 o 11 2 0 27.16 17.36 28.77 o 12 2 0 118.22 96.01 58.70 o 1 3 0 826.72 881.53 19.48 o 2 3 0 723.63 724.49 23.41 o 3 3 0 54.91 69.93 9.36 o 4 3 0 92.43 79.20 11.61 o 5 3 0 146.76 154.19 14.38 o 6 3 0 104.95 119.92 19.80 o 7 3 0 19.66 7.96 12.34 o 8 3 0 11.56 -2.47 17.70 o 9 3 0 56.73 73.15 27.73 o 10 3 0 188.73 167.74 69.64 o 11 3 0 6.95 -46.72 32.15 o 12 3 0 8.76 50.78 60.30 o 0 4 0 80.17 61.54 11.47 o 1 4 0 1194.32 1173.59 25.72 o 2 4 0 3124.84 3185.11 40.20 o 3 4 0 5767.52 5888.83 75.72 o 4 4 0 3170.65 3123.00 51.73 o 5 4 0 1192.68 1188.72 36.00 o 6 4 0 791.45 774.82 38.83 o 7 4 0 7.37 -10.56 11.81 o 8 4 0 49.04 46.31 28.39 o 9 4 0 198.21 276.34 46.07 o 10 4 0 164.30 158.30 42.56 o 11 4 0 116.18 96.17 38.30 o 1 5 0 301.07 338.90 24.15 o 2 5 0 29.72 21.16 6.78 o 3 5 0 652.61 650.78 28.98 o 4 5 0 103.18 107.24 14.11 o 5 5 0 897.65 915.37 37.16 o 6 5 0 17.23 10.82 12.52 o 7 5 0 3.85 2.00 13.25 o 8 5 0 134.90 160.77 27.25 o 9 5 0 34.91 18.62 24.04 o 10 5 0 23.38 12.52 27.31 o 11 5 0 0.01 24.80 33.09 o 0 6 0 1007.90 939.56 40.52 o 1 6 0 2249.65 2264.34 43.73 o 2 6 0 1945.15 1989.78 53.15 o 3 6 0 1152.59 1160.11 41.58 o 4 6 0 627.33 642.18 39.20 o 5 6 0 14.77 0.23 8.41 o 6 6 0 17.95 26.49 14.64 o 7 6 0 207.00 251.57 32.08 o 8 6 0 221.46 268.24 36.71 o 9 6 0 205.32 227.02 45.44 o 10 6 0 144.30 122.91 65.37 o 1 7 0 94.49 96.72 16.60 o 2 7 0 0.12 -10.72 21.12 o 3 7 0 151.69 184.92 23.86 o 4 7 0 28.27 35.38 13.85 o 5 7 0 52.47 58.27 17.07 o 6 7 0 253.12 251.83 31.65 o 7 7 0 16.96 17.36 27.17 o 8 7 0 5.55 -3.98 34.85 o 9 7 0 11.49 -8.92 25.17 o 10 7 0 17.14 -16.39 26.55 o 0 8 0 804.30 894.97 76.05 o 1 8 0 474.71 521.99 81.38 o 2 8 0 288.91 398.32 40.65 o 3 8 0 10.72 45.43 24.26 o 4 8 0 212.12 219.02 35.10 o 5 8 0 1373.39 1386.63 56.48 o 6 8 0 372.22 370.41 39.44 o 7 8 0 154.29 148.63 61.77 o 8 8 0 107.42 87.26 32.98 o 9 8 0 63.91 27.49 46.96 o 1 9 0 21.89 20.72 16.79 o 2 9 0 317.96 370.50 46.45 o 3 9 0 405.76 416.40 49.72 o 4 9 0 257.82 291.74 43.40 o 5 9 0 20.46 38.45 20.22 o 6 9 0 11.72 20.74 40.83 o 7 9 0 0.75 4.76 22.82 o 8 9 0 5.18 27.12 39.63 o 0 10 0 132.43 219.61 53.37 o 1 10 0 352.89 323.79 45.36 o 2 10 0 295.15 311.59 45.55 o 3 10 0 60.51 90.98 28.56 o 4 10 0 121.74 136.35 50.17 o 5 10 0 141.49 122.48 57.10 o 6 10 0 174.02 82.72 55.24 o 1 11 0 3.89 19.48 26.95 o 2 11 0 9.08 -13.34 23.75 o 4 11 0 16.18 26.68 35.22 o -12 1 1 57.80 -36.59 76.72 o -11 1 1 283.69 367.44 57.30 o -10 1 1 196.90 240.05 57.10 o -9 1 1 16.98 30.54 25.19 o -8 1 1 229.67 260.37 42.24 o -7 1 1 1128.05 1171.58 64.81 o -6 1 1 819.14 821.58 32.30 o -5 1 1 2766.41 2564.21 49.41 o -4 1 1 6434.00 6247.09 69.46 o -3 1 1 5343.27 5217.88 56.62 o -2 1 1 12315.14 12113.54 73.90 o -1 1 1 2509.24 2676.69 39.63 o 0 1 1 4476.37 4503.24 37.51 o 1 1 1 3457.92 3230.38 28.40 o 2 1 1 139.16 139.22 9.72 o 3 1 1 756.65 758.34 20.59 o 4 1 1 657.86 639.82 21.25 o 5 1 1 396.23 357.67 18.84 o 6 1 1 643.69 644.27 25.36 o 7 1 1 677.34 676.72 34.46 o 8 1 1 191.30 169.34 33.28 o 9 1 1 5.01 -26.22 17.48 o 10 1 1 293.70 334.66 69.11 o 11 1 1 264.91 255.97 62.71 o 12 1 1 61.47 -50.97 57.10 o -12 2 1 114.26 90.57 53.23 o -11 2 1 11.34 0.69 25.44 o -10 2 1 13.86 41.04 29.75 o -9 2 1 14.11 47.51 24.32 o -8 2 1 399.57 360.34 47.64 o -7 2 1 419.81 451.10 31.11 o -6 2 1 482.71 466.08 29.55 o -5 2 1 146.70 184.53 19.58 o -4 2 1 41.73 43.97 6.24 o -3 2 1 37.85 43.48 6.42 o -2 2 1 1414.23 1400.23 26.92 o -1 2 1 3564.84 3473.44 41.49 o 0 2 1 617.76 648.52 13.00 o 1 2 1 5615.62 5334.20 41.40 o 2 2 1 845.82 767.79 22.23 o 3 2 1 1.40 1.80 4.46 o 4 2 1 2032.68 2055.90 37.11 o 5 2 1 209.64 204.18 16.50 o 6 2 1 14.59 11.40 8.02 o 7 2 1 9.36 19.39 13.17 o 8 2 1 150.68 143.31 33.36 o 9 2 1 197.45 164.16 36.65 o 10 2 1 0.57 5.08 23.82 o 11 2 1 103.05 91.69 45.10 o 12 2 1 20.66 -13.55 28.37 o -12 3 1 12.37 -45.23 30.15 o -11 3 1 17.29 42.65 31.56 o -10 3 1 122.48 153.26 37.31 o -9 3 1 449.27 430.53 77.65 o -8 3 1 696.44 725.22 55.80 o -7 3 1 977.70 914.84 56.45 o -6 3 1 1527.07 1506.66 49.36 o -5 3 1 1100.46 1132.66 27.35 o -4 3 1 2003.81 2049.98 35.46 o -3 3 1 2581.52 2427.39 42.44 o -2 3 1 1321.22 1297.48 31.46 o -1 3 1 1994.51 2032.60 38.62 o 0 3 1 1684.27 1661.12 34.15 o 1 3 1 8278.36 8105.18 82.55 o 2 3 1 4240.17 4133.55 44.72 o 3 3 1 1344.99 1218.10 33.11 o 4 3 1 5206.39 5191.41 62.98 o 5 3 1 577.34 615.92 24.90 o 6 3 1 6.29 -0.01 11.04 o 7 3 1 146.60 153.28 30.66 o 8 3 1 74.72 114.99 32.16 o 9 3 1 100.19 167.81 37.95 o 10 3 1 1.06 -22.41 22.26 o 11 3 1 1.06 -6.84 27.18 o 12 3 1 33.10 5.56 34.07 o -12 4 1 52.34 45.43 36.38 o -11 4 1 22.84 11.47 28.30 o -10 4 1 31.61 38.95 28.61 o -9 4 1 44.59 31.88 25.26 o -8 4 1 38.24 62.68 24.33 o -7 4 1 5.67 9.21 12.74 o -6 4 1 293.68 334.11 30.93 o -5 4 1 96.05 81.66 11.58 o -4 4 1 6.33 2.98 6.70 o -3 4 1 298.27 305.29 17.13 o -2 4 1 332.33 332.87 26.70 o -1 4 1 1550.22 1555.72 28.80 o 0 4 1 703.21 776.53 26.96 o 1 4 1 1753.04 1798.77 32.36 o 2 4 1 1535.56 1605.05 31.73 o 3 4 1 935.32 978.61 33.46 o 4 4 1 750.07 765.66 31.48 o 5 4 1 15.17 -2.75 9.88 o 6 4 1 153.05 164.55 23.06 o 7 4 1 27.22 14.10 15.01 o 8 4 1 28.71 26.96 16.63 o 9 4 1 22.22 29.74 22.85 o 10 4 1 0.46 -7.27 23.47 o 11 4 1 0.21 -11.33 28.37 o -11 5 1 79.28 40.71 34.67 o -10 5 1 203.29 182.47 43.25 o -9 5 1 376.42 388.24 53.17 o -8 5 1 807.65 830.87 48.26 o -7 5 1 203.94 234.37 31.84 o -6 5 1 199.35 213.62 26.43 o -5 5 1 898.20 915.61 40.78 o -4 5 1 478.81 513.59 42.77 o -3 5 1 884.91 813.50 32.66 o -2 5 1 551.74 531.48 21.90 o -1 5 1 2376.94 2416.73 35.77 o 0 5 1 2318.05 2218.32 49.46 o 1 5 1 347.14 325.12 16.73 o 2 5 1 991.42 960.64 27.47 o 3 5 1 721.86 654.98 33.25 o 4 5 1 572.11 541.70 29.28 o 5 5 1 245.42 232.45 21.64 o 6 5 1 196.60 200.41 56.70 o 7 5 1 400.35 478.94 42.68 o 8 5 1 466.21 521.12 45.68 o 9 5 1 633.10 636.49 67.17 o 10 5 1 274.38 300.71 53.90 o 11 5 1 71.26 60.73 38.42 o -11 6 1 0.01 -37.80 28.48 o -10 6 1 2.34 -25.88 25.60 o -9 6 1 6.64 18.90 25.19 o -8 6 1 8.72 29.00 30.42 o -7 6 1 9.18 2.01 14.30 o -6 6 1 174.65 154.55 35.02 o -5 6 1 35.34 -1.54 13.03 o -4 6 1 525.40 558.26 25.93 o -3 6 1 0.08 10.61 9.04 o -2 6 1 331.74 352.45 30.89 o -1 6 1 216.05 269.67 16.01 o 0 6 1 223.48 233.31 22.43 o 1 6 1 378.64 473.97 33.74 o 2 6 1 225.65 247.20 19.26 o 3 6 1 40.61 80.76 15.19 o 4 6 1 446.99 445.25 31.04 o 5 6 1 126.04 124.75 18.23 o 6 6 1 291.28 242.12 30.19 o 7 6 1 33.94 40.60 17.29 o 8 6 1 0.23 -9.29 14.90 o 9 6 1 3.03 29.26 24.81 o 10 6 1 7.64 51.87 32.70 o -10 7 1 2.01 30.27 36.56 o -9 7 1 21.31 14.98 27.75 o -8 7 1 41.53 62.16 23.04 o -7 7 1 160.16 170.51 28.48 o -6 7 1 505.55 538.68 44.11 o -5 7 1 534.66 599.99 46.28 o -4 7 1 819.30 835.18 33.56 o -3 7 1 1933.23 1955.69 58.80 o -2 7 1 2294.97 2260.10 53.05 o -1 7 1 1268.13 1322.73 46.84 o 0 7 1 783.99 791.31 36.56 o 1 7 1 493.94 491.74 38.66 o 2 7 1 921.41 865.59 39.72 o 3 7 1 372.94 388.61 31.08 o 4 7 1 2.62 10.50 10.05 o 5 7 1 426.69 397.59 51.51 o 6 7 1 498.39 627.10 45.40 o 7 7 1 126.84 195.66 30.15 o 8 7 1 68.12 45.87 22.55 o 9 7 1 8.26 6.33 24.45 o 10 7 1 26.47 6.94 46.16 o -9 8 1 1.64 -5.04 21.89 o -8 8 1 28.06 -14.43 24.66 o -7 8 1 104.11 168.82 40.67 o -6 8 1 207.26 201.52 38.15 o -5 8 1 244.13 224.09 30.34 o -4 8 1 14.94 2.16 11.42 o -3 8 1 56.00 63.80 14.76 o -2 8 1 599.93 538.72 30.92 o -1 8 1 1025.83 1077.37 46.84 o 0 8 1 692.10 659.98 46.66 o 1 8 1 433.83 542.95 63.11 o 2 8 1 0.20 -21.21 14.14 o 3 8 1 24.46 23.11 21.08 o 4 8 1 1.75 -1.07 11.40 o 5 8 1 2.16 -17.34 20.28 o 6 8 1 46.36 20.02 20.17 o 7 8 1 11.69 22.32 24.29 o 8 8 1 81.63 17.80 26.34 o 9 8 1 5.79 12.46 28.96 o -8 9 1 22.29 -31.49 40.83 o -7 9 1 206.24 200.66 59.77 o -6 9 1 502.42 567.36 62.07 o -5 9 1 158.97 147.04 52.83 o -4 9 1 63.34 122.39 24.39 o -3 9 1 4.76 30.17 12.29 o -2 9 1 47.82 57.41 24.06 o -1 9 1 80.38 97.60 25.49 o 0 9 1 131.52 109.20 34.69 o 1 9 1 365.43 379.36 48.47 o 2 9 1 330.36 294.96 85.65 o 3 9 1 409.95 419.50 52.33 o 4 9 1 272.39 296.72 39.81 o 5 9 1 607.63 645.21 99.00 o 6 9 1 611.13 599.52 64.81 o 7 9 1 103.78 95.14 50.17 o 8 9 1 158.67 142.31 41.97 o -6 10 1 7.32 15.00 21.45 o -5 10 1 7.09 26.07 20.07 o -4 10 1 4.28 10.94 24.28 o -3 10 1 0.23 -25.22 16.81 o -2 10 1 133.79 118.07 29.91 o -1 10 1 117.31 92.82 27.22 o 0 10 1 11.28 16.62 42.03 o 1 10 1 17.81 43.39 89.26 o 2 10 1 73.68 -1.67 90.32 o 3 10 1 78.66 66.97 24.77 o 4 10 1 18.26 -33.62 26.42 o 5 10 1 3.78 -46.03 30.69 o -4 11 1 112.46 -45.36 31.49 o -3 11 1 117.37 95.63 30.72 o -2 11 1 67.79 107.24 29.63 o -1 11 1 294.34 344.14 59.24 o 0 11 1 350.08 325.09 49.96 o 1 11 1 166.71 225.97 99.40 o 2 11 1 359.01 411.55 84.85 o 3 11 1 456.48 529.33 67.42 o 4 11 1 153.22 242.29 69.91 o -12 0 2 154.50 67.51 51.77 o -11 0 2 194.14 141.16 58.97 o -10 0 2 395.31 456.56 85.12 o -9 0 2 351.41 413.33 77.12 o -8 0 2 388.47 338.35 64.31 o -7 0 2 2215.99 2171.51 118.48 o -6 0 2 6892.27 6724.53 183.58 o -5 0 2 4141.14 3847.25 81.79 o -4 0 2 1260.57 1229.73 27.44 o -3 0 2 930.94 896.76 24.42 o -2 0 2 1940.52 2067.79 33.92 o -1 0 2 7962.32 8112.56 110.56 o 0 0 2 7577.45 7187.76 67.56 o 1 0 2 3429.15 3137.19 70.71 o 2 0 2 320.63 385.64 21.35 o 3 0 2 8.20 16.88 12.27 o 4 0 2 10.73 -11.36 11.07 o 5 0 2 4.12 21.10 12.98 o 6 0 2 139.57 102.61 35.62 o 7 0 2 189.56 180.26 27.93 o 8 0 2 683.84 740.47 77.65 o 9 0 2 596.83 551.82 83.25 o 10 0 2 41.81 100.06 44.56 o 11 0 2 98.95 144.36 54.43 o 12 0 2 88.12 64.04 48.03 o -12 1 2 3.19 5.53 33.09 o -11 1 2 75.09 18.03 38.42 o -10 1 2 24.70 -8.29 23.29 o -9 1 2 167.57 117.80 33.96 o -8 1 2 927.78 935.15 65.09 o -7 1 2 6.37 -5.60 16.51 o -6 1 2 13.03 9.96 8.39 o -5 1 2 472.07 516.51 31.53 o -4 1 2 2453.25 2424.73 43.77 o -3 1 2 2125.81 2179.82 31.92 o -2 1 2 26489.56 26329.07 76.58 o -1 1 2 1149.68 1137.34 14.63 o 0 1 2 2524.66 2494.94 36.19 o 1 1 2 1112.32 949.32 18.96 o 2 1 2 1328.59 1502.03 32.14 o 3 1 2 15.91 17.70 8.04 o 4 1 2 821.44 791.90 25.84 o 5 1 2 791.13 769.92 27.43 o 6 1 2 0.05 17.54 9.20 o 7 1 2 44.14 88.47 18.49 o 8 1 2 102.76 92.13 28.99 o 9 1 2 2.10 7.56 18.01 o 10 1 2 209.27 235.97 44.87 o 11 1 2 1.46 -11.91 23.59 o 12 1 2 3.73 19.00 30.29 o -12 2 2 17.35 12.60 29.80 o -11 2 2 40.13 36.46 30.83 o -10 2 2 131.50 136.56 40.62 o -9 2 2 212.62 184.35 41.22 o -8 2 2 562.89 538.57 56.70 o -7 2 2 1575.43 1618.30 50.53 o -6 2 2 1772.72 1832.25 49.66 o -5 2 2 691.08 645.09 28.75 o -4 2 2 2775.56 2812.72 48.03 o -3 2 2 7673.57 7267.17 61.17 o -2 2 2 68.00 57.27 6.83 o -1 2 2 42.53 50.91 5.78 o 0 2 2 2755.71 2715.28 42.55 o 1 2 2 1061.03 945.38 19.43 o 2 2 2 1187.06 1095.78 28.73 o 3 2 2 270.72 255.63 25.85 o 4 2 2 138.35 93.76 13.33 o 5 2 2 1116.88 1130.15 33.38 o 6 2 2 688.19 764.50 33.97 o 7 2 2 846.31 858.02 42.90 o 8 2 2 780.97 792.79 60.92 o 9 2 2 71.74 41.74 57.24 o 10 2 2 46.98 19.50 45.90 o 11 2 2 192.06 100.56 97.13 o 12 2 2 72.52 53.03 39.76 o -12 3 2 35.20 14.12 29.96 o -11 3 2 2.38 -0.55 27.62 o -10 3 2 73.57 102.04 33.56 o -9 3 2 151.22 152.87 36.68 o -8 3 2 17.19 22.71 20.27 o -7 3 2 49.84 56.82 15.92 o -6 3 2 70.84 61.48 15.86 o -5 3 2 10.52 18.50 5.97 o -4 3 2 84.68 105.65 16.06 o -3 3 2 184.25 191.88 13.05 o -2 3 2 67.01 92.95 8.84 o -1 3 2 38.83 37.00 7.50 o 0 3 2 703.13 635.06 23.82 o 1 3 2 174.12 203.83 12.82 o 2 3 2 77.10 68.74 9.24 o 3 3 2 311.46 302.27 20.13 o 4 3 2 20.91 22.36 8.30 o 5 3 2 163.34 140.32 15.69 o 6 3 2 11.41 10.07 9.16 o 7 3 2 21.41 15.18 14.41 o 8 3 2 20.52 13.34 15.34 o 9 3 2 37.70 -2.12 23.07 o 10 3 2 0.93 11.76 40.96 o 11 3 2 0.66 27.00 53.77 o -12 4 2 95.51 102.42 60.17 o -11 4 2 230.68 199.19 46.15 o -10 4 2 389.66 365.00 55.96 o -9 4 2 429.51 564.21 82.85 o -8 4 2 109.42 118.67 30.10 o -7 4 2 514.92 555.44 38.87 o -6 4 2 126.75 95.41 18.77 o -5 4 2 8.88 3.19 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