#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180991 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/71/2207195.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_2207195_Fobs loop_ _publ_author_name 'Qiu, Xiao-Hang' 'Tong, Xiao-Lan' _publ_section_title ; {2-[2-(1H-Benzimidazol-2-yl)ethyliminomethyl]-4-bromophenolato}chlorozinc(II) methanol solvate ; _journal_coeditor_code CV6576 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2302 _journal_page_last m2304 _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 105.739 _cell_angle_gamma 90.000 _cell_length_a 7.4425 _cell_length_b 13.9890 _cell_length_c 18.9360 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8007 _cod_data_source_file cv6576Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050517c in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.88 _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 101683.70 103073.86 2106.66 o 3 0 0 174.11 213.26 43.29 o 4 0 0 973.52 1245.57 90.50 o 5 0 0 937.92 1119.51 90.40 o 6 0 0 1056.00 1045.50 91.63 o 7 0 0 600.32 621.55 81.12 o 8 0 0 0.51 -48.96 48.96 o 1 1 0 11111.52 9677.88 384.01 o 2 1 0 21263.35 20585.89 435.60 o 3 1 0 1526.45 1558.06 42.25 o 4 1 0 3985.92 4256.88 160.44 o 5 1 0 1124.84 1230.40 65.61 o 6 1 0 185.86 193.41 39.55 o 7 1 0 335.38 465.16 71.17 o 8 1 0 266.28 256.55 43.59 o 1 2 0 83.84 61.91 14.96 o 2 2 0 6709.30 6125.99 278.55 o 3 2 0 2533.72 2532.96 58.23 o 4 2 0 2568.36 2733.43 69.75 o 5 2 0 10.11 -9.53 31.26 o 6 2 0 227.34 248.96 42.38 o 7 2 0 168.44 194.02 41.62 o 8 2 0 36.43 30.63 36.73 o 1 3 0 852.53 974.36 19.42 o 2 3 0 1494.98 1442.37 50.28 o 3 3 0 380.67 448.76 42.94 o 4 3 0 5515.69 5520.58 316.19 o 5 3 0 68.29 87.29 30.35 o 6 3 0 775.30 949.99 64.93 o 7 3 0 52.21 68.57 39.99 o 8 3 0 2.99 -19.57 55.82 o 0 4 0 6885.10 6865.47 154.00 o 1 4 0 5909.15 5653.46 117.65 o 2 4 0 1586.57 1555.82 34.56 o 3 4 0 16612.50 15994.68 189.68 o 4 4 0 2816.12 2922.15 86.79 o 5 4 0 1516.36 1593.78 60.39 o 6 4 0 963.01 994.32 65.73 o 7 4 0 39.97 46.58 59.84 o 8 4 0 48.97 76.70 39.03 o 1 5 0 121.47 95.04 16.57 o 2 5 0 3159.76 3080.28 64.92 o 3 5 0 422.41 425.35 24.77 o 4 5 0 3522.09 3373.88 77.61 o 5 5 0 1904.69 1876.66 68.79 o 6 5 0 38.30 24.09 46.87 o 7 5 0 382.87 399.63 54.04 o 8 5 0 288.29 384.82 53.42 o 0 6 0 19469.04 19801.58 414.47 o 1 6 0 122.20 107.60 9.94 o 2 6 0 2200.53 2124.58 32.90 o 3 6 0 40.27 42.95 11.51 o 4 6 0 211.16 246.56 26.94 o 5 6 0 71.88 82.76 26.93 o 6 6 0 135.52 151.10 39.60 o 7 6 0 30.50 14.37 57.69 o 8 6 0 2.07 -28.38 39.36 o 1 7 0 1034.27 1151.36 59.30 o 2 7 0 111.16 129.88 13.77 o 3 7 0 81.67 59.12 17.05 o 4 7 0 19.40 14.41 20.13 o 5 7 0 34.38 27.83 27.94 o 6 7 0 0.21 -8.29 27.12 o 7 7 0 4.66 -29.04 33.45 o 8 7 0 8.24 -2.33 40.02 o 0 8 0 18506.08 18939.05 410.86 o 1 8 0 810.80 801.62 54.98 o 2 8 0 1913.23 1908.67 32.82 o 3 8 0 667.35 676.26 34.72 o 4 8 0 1265.68 1230.10 72.80 o 5 8 0 218.75 134.75 27.93 o 6 8 0 262.50 295.07 42.74 o 7 8 0 237.68 250.84 42.31 o 1 9 0 1315.52 1363.59 51.71 o 2 9 0 1603.25 1509.19 42.35 o 3 9 0 4.17 38.07 26.51 o 4 9 0 747.84 775.77 77.96 o 5 9 0 1146.60 1184.26 109.81 o 6 9 0 133.93 177.11 37.85 o 7 9 0 221.94 204.45 41.69 o 0 10 0 13.77 -7.83 34.84 o 1 10 0 1366.77 1407.95 57.09 o 2 10 0 497.11 534.64 32.13 o 3 10 0 2333.29 2382.56 163.32 o 4 10 0 619.28 702.63 76.95 o 5 10 0 454.28 492.00 61.02 o 6 10 0 230.00 224.34 48.79 o 7 10 0 10.85 -3.41 46.80 o 1 11 0 11.09 -15.82 28.64 o 2 11 0 739.13 782.39 51.48 o 3 11 0 228.47 219.17 40.73 o 4 11 0 331.13 385.12 50.25 o 5 11 0 159.90 143.16 46.60 o 6 11 0 3.26 -28.81 41.22 o 0 12 0 56.44 10.72 48.96 o 1 12 0 224.65 181.02 40.47 o 2 12 0 98.80 100.42 37.43 o 3 12 0 267.77 346.12 59.84 o 4 12 0 85.99 34.87 37.73 o 5 12 0 19.75 20.44 41.24 o 6 12 0 118.67 103.50 63.70 o 1 13 0 1300.55 1101.33 60.50 o 2 13 0 537.19 658.11 93.95 o 3 13 0 9.93 1.37 39.38 o 4 13 0 60.48 136.06 44.75 o 5 13 0 292.46 271.17 50.98 o 0 14 0 4400.95 4193.95 165.33 o 1 14 0 104.72 51.11 40.71 o 2 14 0 1424.92 1246.46 68.75 o 3 14 0 209.40 208.20 51.34 o 4 14 0 34.51 30.40 120.24 o 5 14 0 58.23 91.40 50.44 o 1 15 0 1079.59 1191.78 168.99 o 2 15 0 27.57 83.68 49.20 o 3 15 0 114.81 78.78 47.38 o 4 15 0 33.99 66.06 66.84 o 0 16 0 1.80 -7.42 64.01 o 1 16 0 0.52 -31.32 56.95 o 2 16 0 1.69 59.07 50.84 o 3 16 0 29.40 30.85 51.65 o 1 17 0 96.93 43.83 52.79 o 2 17 0 265.72 220.62 58.93 o -9 1 1 1.04 -31.64 55.56 o -8 1 1 104.90 127.24 41.06 o -7 1 1 93.80 69.84 40.21 o -6 1 1 1.25 23.74 42.47 o -5 1 1 29.39 60.49 38.16 o -4 1 1 3817.10 4346.41 115.58 o -3 1 1 8971.80 9038.85 207.08 o -2 1 1 301.93 302.21 23.46 o -1 1 1 3900.94 3812.19 77.82 o 0 1 1 598.05 603.37 68.55 o 1 1 1 1439.09 1621.50 137.97 o 2 1 1 6948.30 6841.65 101.68 o 3 1 1 6338.84 5870.63 185.26 o 4 1 1 4324.68 4240.58 434.46 o 5 1 1 3305.45 2883.56 85.30 o 6 1 1 2.81 10.95 27.82 o 7 1 1 25.19 58.60 34.48 o 8 1 1 29.24 -6.88 37.67 o -8 2 1 25.08 20.77 38.42 o -7 2 1 8.47 12.18 39.71 o -6 2 1 272.86 270.50 47.34 o -5 2 1 682.64 894.82 122.04 o -4 2 1 187.20 227.28 33.26 o -3 2 1 3641.30 3495.82 72.49 o -2 2 1 10756.56 10629.26 217.03 o -1 2 1 82.15 50.76 7.10 o 0 2 1 19638.06 21039.61 335.67 o 1 2 1 29034.03 29854.06 937.73 o 2 2 1 4772.91 4584.41 202.33 o 3 2 1 7482.79 7703.07 213.97 o 4 2 1 11034.63 10598.57 164.53 o 5 2 1 193.67 157.83 33.60 o 6 2 1 1054.52 1020.12 75.35 o 7 2 1 483.23 554.09 50.45 o 8 2 1 6.87 5.00 34.75 o -8 3 1 39.32 43.90 40.50 o -7 3 1 428.09 622.80 94.26 o -6 3 1 1014.86 1217.25 72.10 o -5 3 1 1320.65 1366.01 108.59 o -4 3 1 6875.91 6875.71 352.09 o -3 3 1 269.86 257.27 25.09 o -2 3 1 18.66 24.93 12.56 o -1 3 1 53.67 41.93 5.91 o 0 3 1 30564.21 30632.45 649.48 o 1 3 1 2903.06 3034.67 125.55 o 2 3 1 9533.06 9034.88 346.21 o 3 3 1 676.40 680.09 34.31 o 4 3 1 5.31 -1.39 23.38 o 5 3 1 900.25 926.63 46.42 o 6 3 1 507.85 476.04 46.88 o 7 3 1 185.99 250.46 42.29 o 8 3 1 338.94 258.47 68.03 o -8 4 1 52.19 21.50 71.53 o -7 4 1 10.65 -9.06 40.19 o -6 4 1 352.07 408.76 54.15 o -5 4 1 176.04 160.63 66.21 o -4 4 1 619.47 703.40 42.45 o -3 4 1 628.53 618.97 28.95 o -2 4 1 66.83 54.05 8.39 o -1 4 1 23.72 55.35 7.32 o 0 4 1 683.04 609.07 21.84 o 1 4 1 49.71 94.86 10.86 o 2 4 1 58.53 40.03 12.39 o 3 4 1 4.56 5.90 23.68 o 4 4 1 893.66 940.44 47.68 o 5 4 1 183.92 194.45 32.20 o 6 4 1 26.40 30.50 32.93 o 7 4 1 16.52 6.05 32.64 o 8 4 1 100.38 71.72 36.82 o -8 5 1 31.06 15.90 42.81 o -7 5 1 159.91 225.62 49.40 o -6 5 1 4.82 -39.04 39.04 o -5 5 1 226.62 264.74 38.16 o -4 5 1 368.53 354.00 35.51 o -3 5 1 66.53 54.62 11.43 o -2 5 1 5085.99 4853.48 73.70 o -1 5 1 2461.69 2574.74 36.35 o 0 5 1 14893.18 15451.94 255.43 o 1 5 1 5294.33 5186.02 83.12 o 2 5 1 1264.34 1322.42 24.88 o 3 5 1 949.07 855.48 37.73 o 4 5 1 272.29 208.17 33.39 o 5 5 1 39.87 27.57 27.35 o 6 5 1 283.07 319.60 39.61 o 7 5 1 184.16 219.57 41.85 o 8 5 1 229.12 265.63 95.09 o -8 6 1 113.91 113.75 47.49 o -7 6 1 76.54 35.75 38.08 o -6 6 1 1169.71 1226.48 60.77 o -5 6 1 68.45 40.72 25.54 o -4 6 1 1778.25 1816.88 46.69 o -3 6 1 59.90 42.42 13.79 o -2 6 1 3473.66 3403.95 56.65 o -1 6 1 713.35 667.10 17.17 o 0 6 1 19040.11 19754.59 238.05 o 1 6 1 4746.72 4531.80 66.83 o 2 6 1 2803.90 2760.49 45.89 o 3 6 1 2475.83 2445.29 63.84 o 4 6 1 1350.32 1400.00 44.70 o 5 6 1 1015.74 969.67 59.05 o 6 6 1 137.80 159.90 35.35 o 7 6 1 856.86 925.48 56.69 o 8 6 1 51.42 21.95 38.99 o -8 7 1 215.16 242.86 42.41 o -7 7 1 370.86 429.38 41.78 o -6 7 1 20.26 -19.27 26.57 o -5 7 1 96.91 104.78 27.30 o -4 7 1 2896.59 2812.62 109.07 o -3 7 1 4335.49 4078.00 74.29 o -2 7 1 6349.99 6302.26 98.41 o -1 7 1 7268.62 6867.17 119.57 o 0 7 1 673.35 697.87 23.10 o 1 7 1 1232.47 1253.58 34.80 o 2 7 1 1302.93 1292.41 26.27 o 3 7 1 410.54 423.67 26.29 o 4 7 1 788.77 810.91 36.05 o 5 7 1 1180.41 1112.74 43.37 o 6 7 1 256.53 334.97 45.03 o 7 7 1 7.14 -27.80 27.80 o 8 7 1 183.70 147.22 48.34 o -8 8 1 104.91 76.48 64.58 o -7 8 1 25.51 -25.47 34.55 o -6 8 1 146.06 116.65 35.19 o -5 8 1 22.90 24.01 34.25 o -4 8 1 239.42 275.15 26.50 o -3 8 1 215.91 264.75 30.95 o -2 8 1 3720.37 3505.76 47.58 o -1 8 1 1424.58 1532.54 34.98 o 0 8 1 10008.04 10283.21 137.59 o 1 8 1 156.35 159.26 22.39 o 2 8 1 555.91 550.17 31.63 o 3 8 1 72.82 63.77 19.43 o 4 8 1 35.34 45.68 21.48 o 5 8 1 126.76 152.89 32.52 o 6 8 1 28.96 -25.16 45.10 o 7 8 1 318.43 260.17 44.28 o -7 9 1 7.34 4.59 38.49 o -6 9 1 25.02 -25.02 32.92 o -5 9 1 518.36 548.11 44.91 o -4 9 1 189.53 199.13 34.63 o -3 9 1 1127.32 1140.29 44.98 o -2 9 1 2297.90 2091.38 49.55 o -1 9 1 0.05 1.71 24.37 o 0 9 1 3649.63 3572.07 84.25 o 1 9 1 2936.19 2956.30 113.02 o 2 9 1 24.00 37.11 23.32 o 3 9 1 1755.28 1737.02 113.68 o 4 9 1 672.44 720.47 57.42 o 5 9 1 1.23 -28.84 28.84 o 6 9 1 292.07 313.98 59.38 o 7 9 1 61.87 72.33 54.21 o -7 10 1 9.06 -30.80 45.72 o -6 10 1 98.17 45.53 43.73 o -5 10 1 1267.23 1144.69 62.76 o -4 10 1 22.08 6.08 34.43 o -3 10 1 4062.35 3960.08 221.20 o -2 10 1 102.71 98.69 22.60 o -1 10 1 1032.66 1151.11 51.26 o 0 10 1 316.98 404.43 58.44 o 1 10 1 819.37 814.30 74.06 o 2 10 1 212.27 237.86 36.06 o 3 10 1 106.34 87.65 31.85 o 4 10 1 453.88 518.09 49.41 o 5 10 1 39.43 29.32 36.05 o 6 10 1 91.23 149.54 45.74 o 7 10 1 40.97 -45.10 45.10 o -7 11 1 150.23 159.23 58.54 o -6 11 1 189.75 162.99 48.82 o -5 11 1 1212.97 1076.92 68.38 o -4 11 1 2417.69 2268.91 81.63 o -3 11 1 54.72 65.65 34.49 o -2 11 1 594.28 646.90 37.58 o -1 11 1 782.63 755.44 47.11 o 0 11 1 912.86 855.76 49.52 o 1 11 1 28.81 28.68 31.05 o 2 11 1 1015.71 1015.39 146.63 o 3 11 1 909.95 889.57 55.03 o 4 11 1 27.11 -33.65 33.65 o 5 11 1 612.29 659.90 79.11 o 6 11 1 63.87 92.22 48.34 o -6 12 1 167.41 133.51 81.02 o -5 12 1 180.42 117.10 60.20 o -4 12 1 122.45 134.64 42.01 o -3 12 1 836.23 882.49 60.42 o -2 12 1 188.39 241.49 42.66 o -1 12 1 48.30 75.60 35.10 o 0 12 1 576.12 653.67 53.52 o 1 12 1 3060.71 3099.49 91.25 o 2 12 1 42.45 48.64 45.66 o 3 12 1 1929.30 1788.38 73.46 o 4 12 1 566.60 531.02 98.75 o 5 12 1 6.16 9.70 39.92 o 6 12 1 25.12 63.67 49.55 o -6 13 1 0.13 -39.54 48.44 o -5 13 1 0.04 -15.48 40.69 o -4 13 1 238.86 290.49 49.94 o -3 13 1 421.03 441.20 104.93 o -2 13 1 577.94 649.55 54.92 o -1 13 1 466.52 512.89 50.44 o 0 13 1 6.11 -21.67 35.23 o 1 13 1 65.56 74.48 42.33 o 2 13 1 602.53 742.36 58.66 o 3 13 1 379.38 326.87 49.15 o 4 13 1 490.47 480.36 55.88 o 5 13 1 199.53 141.59 44.72 o -5 14 1 124.57 86.72 82.87 o -4 14 1 104.33 115.99 49.23 o -3 14 1 87.08 77.77 45.16 o -2 14 1 6.74 22.99 44.16 o -1 14 1 130.06 162.30 45.93 o 0 14 1 216.69 256.19 47.31 o 1 14 1 303.89 282.96 48.17 o 2 14 1 85.82 46.20 45.89 o 3 14 1 100.46 135.32 48.49 o 4 14 1 0.85 -14.99 52.26 o 5 14 1 28.45 41.78 49.07 o -4 15 1 60.88 77.38 51.49 o -3 15 1 251.29 282.79 53.38 o -2 15 1 231.53 186.99 52.57 o -1 15 1 854.12 941.85 57.24 o 0 15 1 24.19 -17.53 45.15 o 1 15 1 103.03 87.82 47.29 o 2 15 1 508.86 537.01 62.60 o 3 15 1 211.33 164.12 74.58 o 4 15 1 88.74 68.41 49.62 o -3 16 1 645.47 654.23 71.94 o -2 16 1 427.39 497.92 122.51 o -1 16 1 37.18 37.46 46.78 o 0 16 1 352.46 382.38 63.39 o 1 16 1 122.74 63.30 46.32 o 2 16 1 13.20 44.50 47.31 o 3 16 1 145.22 155.65 56.14 o -2 17 1 47.07 59.32 52.62 o -1 17 1 260.53 203.61 57.19 o 0 17 1 168.40 237.58 47.39 o 1 17 1 157.86 104.11 54.05 o -9 0 2 36.20 4.12 58.65 o -8 0 2 448.29 565.78 82.56 o -7 0 2 69.13 177.50 65.35 o -6 0 2 1235.51 1666.22 115.44 o -5 0 2 757.68 1052.51 104.00 o -4 0 2 1771.96 1680.03 105.96 o -3 0 2 92.98 -4.84 32.98 o -2 0 2 4483.01 4971.24 132.25 o -1 0 2 10466.16 10929.54 232.02 o 0 0 2 111.69 138.84 9.69 o 1 0 2 77795.00 75022.08 1514.08 o 4 0 2 784.06 785.33 76.48 o 5 0 2 707.65 686.08 134.62 o 6 0 2 1.98 -2.89 36.28 o 7 0 2 896.91 934.69 73.39 o 8 0 2 232.03 179.97 51.43 o -9 1 2 65.36 22.56 42.03 o -8 1 2 43.25 34.35 41.21 o -7 1 2 588.17 794.40 76.95 o -6 1 2 175.59 235.57 50.56 o -5 1 2 331.78 400.79 54.07 o -4 1 2 1023.09 1032.17 60.65 o -3 1 2 2094.81 2040.48 66.14 o -2 1 2 6369.22 6431.69 93.46 o -1 1 2 851.04 940.29 22.48 o 0 1 2 5599.92 5957.22 91.18 o 1 1 2 19.49 19.66 11.43 o 2 1 2 957.86 1026.85 30.48 o 3 1 2 13.70 22.69 21.34 o 4 1 2 435.07 581.91 62.10 o 5 1 2 194.25 237.23 37.79 o 6 1 2 516.11 512.37 69.32 o 7 1 2 2.01 29.12 29.63 o 8 1 2 177.78 181.63 39.75 o -9 2 2 32.50 10.62 55.97 o -8 2 2 128.58 162.64 47.89 o -7 2 2 120.16 170.72 104.21 o -6 2 2 17.81 22.99 41.92 o -5 2 2 1115.20 1232.71 71.55 o -4 2 2 5544.15 5391.30 205.48 o -3 2 2 5118.01 5140.95 90.15 o -2 2 2 23282.68 23599.30 247.11 o -1 2 2 2809.53 2783.65 34.90 o 0 2 2 6010.81 6302.40 79.76 o 1 2 2 29585.91 30640.23 593.92 o 2 2 2 9451.43 9729.94 131.82 o 3 2 2 2825.30 2679.84 122.62 o 4 2 2 530.41 514.16 59.53 o 5 2 2 860.06 857.20 78.08 o 6 2 2 82.11 99.16 31.65 o 7 2 2 176.35 194.03 37.97 o 8 2 2 3.23 11.87 29.86 o -8 3 2 11.67 5.73 40.76 o -7 3 2 22.56 -6.73 39.50 o -6 3 2 180.41 264.80 52.38 o -5 3 2 1.40 -28.17 28.63 o -4 3 2 4532.62 4622.94 289.67 o -3 3 2 3097.64 3284.93 65.54 o -2 3 2 7035.49 6963.95 82.52 o -1 3 2 102.50 108.95 7.89 o 0 3 2 858.76 902.88 15.06 o 1 3 2 19987.39 21405.67 248.30 o 2 3 2 316.66 358.44 22.06 o 3 3 2 8553.83 8409.25 261.24 o 4 3 2 89.17 27.55 20.22 o 5 3 2 755.01 830.33 60.36 o 6 3 2 300.97 255.86 38.18 o 7 3 2 7.84 46.09 31.26 o 8 3 2 27.60 4.11 32.43 o -8 4 2 67.82 33.12 45.97 o -7 4 2 12.81 -22.08 47.05 o -6 4 2 267.72 283.01 53.34 o -5 4 2 400.70 355.08 52.23 o -4 4 2 1232.79 1229.83 49.02 o -3 4 2 717.06 743.26 33.30 o -2 4 2 19222.11 19126.87 201.85 o -1 4 2 235.33 309.81 11.39 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