#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211139.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_2211139_Fobs loop_ _publ_author_name 'Che, Guang-Bo' 'Sun, Jun' 'Liu, Chun-Bo' 'Xu, Zhan-Lin' _publ_section_title ; Bis[\m-2-(1H-benzoimidazol-2-yl)benzoato-\k^2^N:O]bis{[2-(1H-benzoimidazol-2-yl)benzoato-\k^2^N,O]zinc(II)} ; _journal_coeditor_code NG2127 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3101 _journal_page_last m3103 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.186 _cell_angle_gamma 90.000 _cell_length_a 12.9852 _cell_length_b 8.2142 _cell_length_c 22.3917 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ng2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6570.15 6219.49 71.37 o 4 0 0 33514.64 32327.56 495.35 o 6 0 0 3499.18 3455.23 56.99 o 8 0 0 5086.51 5274.47 89.92 o 10 0 0 3049.67 2952.09 61.08 o 12 0 0 36.70 28.80 19.60 o 14 0 0 753.76 686.20 63.96 o 16 0 0 28.19 48.26 54.71 o 2 1 0 2726.51 2753.43 25.94 o 3 1 0 2177.69 2017.37 21.56 o 4 1 0 799.82 851.10 14.06 o 5 1 0 2710.46 2714.01 26.39 o 6 1 0 6390.80 6452.08 59.03 o 7 1 0 6633.08 6484.12 57.19 o 8 1 0 644.81 695.18 24.69 o 9 1 0 3978.76 3907.27 45.62 o 10 1 0 526.98 577.83 20.42 o 11 1 0 248.97 270.42 27.95 o 12 1 0 275.28 315.29 25.96 o 13 1 0 1265.12 1274.59 31.31 o 14 1 0 79.84 65.12 20.59 o 15 1 0 51.68 31.82 20.58 o 16 1 0 16.18 35.57 32.96 o 0 2 0 13474.17 12537.00 192.72 o 1 2 0 5.51 16.90 9.80 o 2 2 0 40590.59 41171.92 583.36 o 3 2 0 8687.40 8576.15 98.17 o 4 2 0 2373.07 2240.73 31.19 o 5 2 0 324.41 287.65 21.66 o 6 2 0 3219.57 3072.90 42.24 o 7 2 0 6.05 -3.73 12.25 o 8 2 0 97.61 105.97 13.63 o 9 2 0 378.38 378.21 22.24 o 10 2 0 762.26 774.71 24.31 o 11 2 0 26.22 23.93 14.80 o 12 2 0 154.17 110.74 26.97 o 13 2 0 16.36 44.40 17.16 o 14 2 0 0.68 8.04 17.72 o 15 2 0 26.88 15.93 25.30 o 16 2 0 404.93 399.36 32.60 o 1 3 0 4368.54 4211.95 74.51 o 2 3 0 3495.29 3381.30 42.76 o 3 3 0 22579.76 22497.86 330.62 o 4 3 0 2339.99 2324.79 43.09 o 5 3 0 365.71 407.91 18.21 o 6 3 0 156.85 178.80 18.13 o 7 3 0 1721.86 1746.59 40.64 o 8 3 0 747.93 800.03 24.06 o 9 3 0 30.98 26.17 14.61 o 10 3 0 241.07 271.41 21.97 o 11 3 0 398.80 415.67 24.48 o 12 3 0 0.72 -4.30 17.41 o 13 3 0 305.63 321.20 32.56 o 14 3 0 28.73 68.45 26.86 o 15 3 0 6.47 6.45 23.68 o 16 3 0 22.88 66.53 71.92 o 0 4 0 561.38 524.97 29.67 o 1 4 0 61.97 104.52 13.50 o 2 4 0 44.37 37.49 14.51 o 3 4 0 1825.21 1736.80 32.16 o 4 4 0 476.30 649.79 23.52 o 5 4 0 11029.10 11255.07 150.66 o 6 4 0 182.43 184.17 15.55 o 7 4 0 201.36 210.34 18.50 o 8 4 0 349.78 342.58 21.73 o 9 4 0 360.31 352.09 23.01 o 10 4 0 205.54 209.99 21.86 o 11 4 0 424.67 418.03 23.90 o 12 4 0 317.28 279.78 22.98 o 13 4 0 0.60 -10.23 16.57 o 14 4 0 133.04 112.68 24.13 o 15 4 0 23.54 39.29 22.54 o 1 5 0 2124.25 2100.47 46.05 o 2 5 0 4537.37 4570.56 76.34 o 3 5 0 2201.30 2247.88 45.49 o 4 5 0 1887.39 1919.63 47.27 o 5 5 0 14.69 17.68 17.80 o 6 5 0 648.10 600.52 28.78 o 7 5 0 569.20 557.72 25.95 o 8 5 0 629.32 679.27 31.16 o 9 5 0 211.61 184.26 19.80 o 10 5 0 112.11 118.05 16.88 o 11 5 0 131.79 131.95 22.50 o 12 5 0 209.16 198.06 22.86 o 13 5 0 54.20 35.51 20.09 o 14 5 0 121.41 99.43 25.12 o 0 6 0 506.64 615.21 44.75 o 1 6 0 710.22 668.43 24.95 o 2 6 0 475.68 502.13 47.27 o 3 6 0 430.77 413.92 37.35 o 4 6 0 309.50 309.81 28.97 o 5 6 0 2353.28 2347.00 63.48 o 6 6 0 6.63 24.05 22.77 o 7 6 0 642.00 698.47 24.39 o 8 6 0 370.30 316.53 22.20 o 9 6 0 143.62 95.22 21.43 o 10 6 0 55.43 43.23 16.23 o 11 6 0 306.15 368.38 29.23 o 12 6 0 66.31 34.95 18.86 o 13 6 0 8.17 -12.40 19.46 o 1 7 0 27.02 13.53 23.63 o 2 7 0 982.99 973.79 31.34 o 3 7 0 100.36 140.54 19.93 o 4 7 0 43.09 52.47 21.68 o 5 7 0 68.34 55.07 27.78 o 6 7 0 363.04 297.73 28.73 o 7 7 0 53.09 38.72 22.84 o 8 7 0 470.53 511.62 33.52 o 9 7 0 0.12 -19.34 19.92 o 10 7 0 198.75 166.65 26.08 o 11 7 0 18.87 11.61 43.04 o 12 7 0 16.72 17.69 20.01 o 0 8 0 16.53 13.28 25.64 o 1 8 0 192.89 214.09 25.77 o 2 8 0 144.31 103.49 22.76 o 3 8 0 0.77 17.69 20.04 o 4 8 0 66.52 107.55 34.05 o 5 8 0 142.09 121.27 37.39 o 6 8 0 0.51 6.74 17.76 o 7 8 0 394.96 380.11 36.06 o 8 8 0 1.93 -21.03 21.03 o 9 8 0 48.61 52.77 24.44 o 10 8 0 10.93 12.79 20.76 o 11 8 0 135.59 159.98 29.94 o 1 9 0 129.48 70.81 33.54 o 2 9 0 334.97 234.76 33.47 o 3 9 0 111.98 144.09 25.71 o 4 9 0 102.14 61.02 25.66 o 5 9 0 83.15 40.42 26.08 o 6 9 0 228.10 138.04 43.46 o 7 9 0 90.49 86.97 29.23 o 8 9 0 182.10 113.28 33.84 o 0 10 0 449.51 513.60 65.96 o 1 10 0 6.45 31.68 46.31 o 2 10 0 20.23 34.26 32.36 o 3 10 0 32.00 21.95 42.37 o 4 10 0 28.66 -36.17 47.14 o 5 10 0 129.48 208.88 66.15 o -15 0 1 0.85 72.07 60.48 o -13 0 1 661.45 750.03 49.17 o -11 0 1 2095.74 2111.14 54.69 o -9 0 1 230.26 297.21 23.42 o -7 0 1 6957.60 6826.08 94.66 o -5 0 1 1931.69 1918.74 38.86 o -3 0 1 197.51 162.02 9.56 o 3 0 1 97766.44 102980.84 2321.82 o 5 0 1 3427.88 3308.76 47.06 o 7 0 1 6627.14 6614.30 87.04 o 9 0 1 4248.10 4261.49 73.82 o 11 0 1 71.91 87.89 22.42 o 13 0 1 807.14 818.35 77.26 o 15 0 1 44.83 80.43 31.70 o -16 1 1 115.54 155.48 26.48 o -15 1 1 89.65 108.05 33.88 o -14 1 1 143.11 122.40 20.86 o -13 1 1 4.09 16.93 17.16 o -12 1 1 123.83 140.11 18.64 o -11 1 1 1344.02 1305.49 27.57 o -10 1 1 4251.95 4366.19 52.21 o -9 1 1 92.47 87.91 14.96 o -8 1 1 1308.06 1355.80 23.82 o -7 1 1 3525.08 3582.46 44.42 o -6 1 1 6014.44 6010.83 62.10 o -5 1 1 884.75 1138.56 20.49 o -4 1 1 15022.86 14221.04 129.52 o -3 1 1 34985.07 34958.12 377.88 o -2 1 1 2556.98 2379.23 21.52 o -1 1 1 21.84 26.42 8.78 o 1 1 1 6436.64 5948.24 85.33 o 2 1 1 5198.10 5044.79 76.47 o 3 1 1 4840.80 4812.54 41.87 o 4 1 1 331.88 301.24 14.09 o 5 1 1 11108.38 11682.21 106.28 o 6 1 1 5997.73 5888.96 56.32 o 7 1 1 189.61 182.79 19.32 o 8 1 1 688.64 685.79 23.20 o 9 1 1 209.60 237.94 17.13 o 10 1 1 768.48 756.98 24.22 o 11 1 1 41.83 63.22 15.51 o 12 1 1 422.83 454.02 25.09 o 13 1 1 138.08 107.31 17.69 o 14 1 1 2.82 19.03 20.55 o 15 1 1 27.73 17.77 18.16 o 16 1 1 347.26 374.45 28.12 o -16 2 1 21.90 10.92 42.75 o -15 2 1 7.12 11.41 19.93 o -14 2 1 5.85 -11.12 16.68 o -13 2 1 1421.56 1426.00 41.63 o -12 2 1 170.67 143.79 20.78 o -11 2 1 1148.55 1143.81 32.57 o -10 2 1 167.09 195.33 15.15 o -9 2 1 259.12 270.74 16.05 o -8 2 1 768.32 798.39 38.85 o -7 2 1 1483.18 1417.68 24.56 o -6 2 1 1975.25 2142.14 30.17 o -5 2 1 0.72 11.33 9.33 o -4 2 1 861.70 835.42 21.91 o -3 2 1 18155.12 17821.71 212.90 o -2 2 1 33440.89 33696.70 438.50 o -1 2 1 19.67 52.69 10.93 o 0 2 1 3500.78 3424.72 41.71 o 1 2 1 16738.65 16566.74 185.78 o 2 2 1 6981.49 6955.59 76.31 o 3 2 1 14693.92 14198.97 161.10 o 4 2 1 379.51 517.90 25.34 o 5 2 1 3453.67 3538.96 47.51 o 6 2 1 1427.61 1419.82 23.82 o 7 2 1 35.40 22.59 10.34 o 8 2 1 901.44 946.51 22.40 o 9 2 1 511.91 525.41 26.78 o 10 2 1 39.93 48.67 12.82 o 11 2 1 20.53 11.92 20.14 o 12 2 1 28.21 10.01 14.70 o 13 2 1 135.90 135.16 19.35 o 14 2 1 3.56 5.17 19.47 o 15 2 1 114.53 86.72 22.74 o 16 2 1 1.04 0.01 54.00 o -16 3 1 129.05 100.16 43.91 o -15 3 1 125.23 111.36 26.76 o -14 3 1 72.02 48.00 34.29 o -13 3 1 35.45 37.79 22.83 o -12 3 1 549.25 546.20 26.39 o -11 3 1 451.06 471.57 33.47 o -10 3 1 649.23 668.18 29.86 o -9 3 1 531.37 596.39 29.87 o -8 3 1 24.89 61.09 19.47 o -7 3 1 706.64 727.20 26.27 o -6 3 1 192.91 158.41 12.70 o -5 3 1 1407.45 1298.69 36.74 o -4 3 1 2816.31 2972.94 44.21 o -3 3 1 4333.36 4627.29 49.62 o -2 3 1 4.26 -8.80 10.43 o -1 3 1 55.70 24.61 11.97 o 0 3 1 1775.66 1758.84 35.66 o 1 3 1 737.86 880.59 28.17 o 2 3 1 28.07 18.90 11.77 o 3 3 1 1038.89 1161.72 37.62 o 4 3 1 1572.89 1644.76 28.81 o 5 3 1 3185.10 3261.35 37.23 o 6 3 1 1128.67 1045.47 26.09 o 7 3 1 66.50 55.18 17.31 o 8 3 1 111.38 76.74 18.90 o 9 3 1 45.81 12.32 19.85 o 10 3 1 245.54 245.21 29.91 o 11 3 1 311.65 377.62 39.61 o 12 3 1 692.42 704.17 60.80 o 13 3 1 30.18 55.02 28.11 o 14 3 1 44.39 48.35 31.81 o 15 3 1 27.57 27.13 25.38 o 16 3 1 4.67 38.05 27.24 o -15 4 1 0.74 11.14 21.62 o -14 4 1 96.60 88.80 32.91 o -13 4 1 185.58 191.69 21.55 o -12 4 1 434.09 459.65 27.26 o -11 4 1 442.59 461.88 30.15 o -10 4 1 256.71 310.30 25.35 o -9 4 1 165.41 221.20 17.65 o -8 4 1 2068.20 2106.28 37.04 o -7 4 1 817.24 795.43 26.38 o -6 4 1 876.40 876.35 30.78 o -5 4 1 1674.46 1758.98 32.31 o -4 4 1 2437.20 2383.91 73.59 o -3 4 1 2697.22 2727.41 38.40 o -2 4 1 11497.54 11080.53 124.27 o -1 4 1 1100.04 981.62 35.88 o 0 4 1 80.90 106.77 15.73 o 1 4 1 675.05 665.33 19.07 o 2 4 1 2164.87 2044.78 37.79 o 3 4 1 6148.82 6184.56 76.80 o 4 4 1 384.49 351.92 28.33 o 5 4 1 1273.29 1330.74 47.31 o 6 4 1 102.95 106.54 13.50 o 7 4 1 61.71 69.25 16.73 o 8 4 1 393.60 408.14 19.09 o 9 4 1 35.53 31.94 17.05 o 10 4 1 213.05 296.11 21.26 o 11 4 1 0.50 -13.92 15.18 o 12 4 1 74.75 63.64 18.02 o 13 4 1 57.72 65.86 17.06 o 14 4 1 171.84 220.73 26.41 o 15 4 1 32.24 71.96 29.17 o -14 5 1 26.28 43.34 20.06 o -13 5 1 33.63 7.52 25.23 o -12 5 1 8.05 -20.05 25.06 o -11 5 1 399.89 468.34 38.86 o -10 5 1 419.84 405.40 20.79 o -9 5 1 62.48 46.37 19.78 o -8 5 1 1193.13 1120.60 29.55 o -7 5 1 211.36 271.75 25.96 o -6 5 1 11.85 30.05 15.18 o -5 5 1 3689.71 3532.12 59.62 o -4 5 1 36.42 54.08 16.46 o -3 5 1 3807.20 3731.43 51.62 o -2 5 1 195.30 218.59 18.68 o -1 5 1 1853.47 1840.90 38.14 o 0 5 1 933.72 906.91 27.99 o 1 5 1 6030.57 6121.37 76.33 o 2 5 1 181.13 173.32 20.14 o 3 5 1 1097.89 1127.72 49.60 o 4 5 1 496.14 586.43 33.91 o 5 5 1 2804.59 2847.54 56.73 o 6 5 1 258.53 295.01 21.43 o 7 5 1 1031.12 1086.37 39.85 o 8 5 1 24.07 -3.71 14.41 o 9 5 1 236.33 264.84 33.95 o 10 5 1 164.10 134.85 27.78 o 11 5 1 831.00 833.49 35.82 o 12 5 1 61.42 70.62 20.00 o 13 5 1 6.39 37.34 19.47 o 14 5 1 1.32 -2.94 17.81 o -13 6 1 3.54 33.50 22.18 o -12 6 1 82.90 94.36 27.66 o -11 6 1 38.40 52.27 19.80 o -10 6 1 0.66 13.37 16.88 o -9 6 1 31.87 13.52 14.06 o -8 6 1 1694.40 1651.71 42.50 o -7 6 1 37.66 36.64 17.14 o -6 6 1 702.46 685.30 29.12 o -5 6 1 16.99 51.15 19.76 o -4 6 1 1070.89 1096.45 39.01 o -3 6 1 330.78 380.62 29.47 o -2 6 1 1233.71 1156.57 36.12 o -1 6 1 569.67 586.43 35.75 o 0 6 1 1.03 7.04 15.94 o 1 6 1 0.66 9.09 16.39 o 2 6 1 491.66 453.93 27.44 o 3 6 1 24.71 21.70 17.59 o 4 6 1 328.97 369.86 22.51 o 5 6 1 455.50 401.74 37.60 o 6 6 1 693.01 685.42 57.98 o 7 6 1 82.65 81.43 21.63 o 8 6 1 590.68 668.06 35.30 o 9 6 1 318.44 281.85 23.38 o 10 6 1 48.51 43.76 24.52 o 11 6 1 125.46 158.48 24.55 o 12 6 1 13.21 13.46 20.88 o 13 6 1 31.06 25.57 18.38 o -12 7 1 81.01 103.71 22.93 o -11 7 1 178.46 130.02 21.65 o -10 7 1 63.17 46.96 26.74 o -9 7 1 178.74 177.93 25.26 o -8 7 1 579.57 587.44 41.36 o -7 7 1 1093.40 1162.37 43.65 o -6 7 1 53.01 20.66 20.50 o -5 7 1 1524.49 1606.68 46.27 o -4 7 1 64.78 62.56 23.80 o -3 7 1 1.84 4.37 21.45 o -2 7 1 7.83 -15.54 28.31 o -1 7 1 994.78 1071.54 50.33 o 0 7 1 427.34 424.10 26.45 o 1 7 1 618.81 724.60 49.62 o 2 7 1 61.02 74.23 22.47 o 3 7 1 138.76 167.72 30.38 o 4 7 1 430.43 424.98 28.53 o 5 7 1 1247.04 1315.70 59.39 o 6 7 1 0.04 11.72 18.32 o 7 7 1 359.46 370.48 28.22 o 8 7 1 173.81 161.06 24.82 o 9 7 1 42.81 45.75 19.65 o 10 7 1 81.87 71.06 23.48 o 11 7 1 29.11 33.36 22.02 o 12 7 1 41.21 36.83 19.31 o -11 8 1 0.78 -40.47 50.52 o -10 8 1 75.93 64.76 26.13 o -9 8 1 72.94 16.33 20.12 o -8 8 1 193.62 185.55 28.36 o -7 8 1 129.48 95.11 23.46 o -6 8 1 223.32 184.18 37.84 o -5 8 1 62.75 63.22 23.90 o -4 8 1 13.55 12.39 21.34 o -3 8 1 195.39 204.19 28.40 o -2 8 1 446.41 485.47 31.04 o -1 8 1 100.83 71.60 24.33 o 0 8 1 20.53 57.63 24.01 o 1 8 1 18.15 -9.77 21.82 o 2 8 1 322.90 440.61 37.19 o 3 8 1 72.67 69.70 26.32 o 4 8 1 86.05 40.52 21.55 o 5 8 1 11.77 5.08 24.22 o 6 8 1 67.98 42.59 24.65 o 7 8 1 155.56 148.14 46.81 o 8 8 1 201.43 189.73 22.77 o 9 8 1 44.79 63.81 26.52 o 10 8 1 145.85 97.27 34.78 o 11 8 1 0.22 30.70 34.92 o -8 9 1 52.15 24.42 24.15 o -7 9 1 170.71 106.19 43.65 o -6 9 1 16.76 9.88 26.04 o -5 9 1 413.66 478.19 68.62 o -4 9 1 37.21 -28.04 28.04 o -3 9 1 147.67 149.33 31.62 o -2 9 1 9.56 -19.62 28.75 o -1 9 1 115.95 130.99 27.18 o 0 9 1 260.62 258.90 35.40 o 1 9 1 333.94 351.92 35.33 o 2 9 1 95.23 46.17 25.49 o 3 9 1 116.33 103.15 26.94 o 4 9 1 27.56 9.60 20.49 o 5 9 1 173.66 153.59 44.20 o 6 9 1 25.50 66.51 29.06 o 7 9 1 210.64 164.59 39.13 o 8 9 1 0.40 -22.91 22.91 o -5 10 1 33.99 10.28 39.47 o -4 10 1 41.85 24.85 27.55 o -3 10 1 28.85 41.44 27.20 o -2 10 1 69.95 58.70 23.90 o -1 10 1 70.27 23.85 34.53 o 0 10 1 6.70 8.55 21.60 o 1 10 1 0.18 0.33 26.46 o 2 10 1 58.58 -0.49 23.22 o 3 10 1 33.91 47.34 41.64 o 4 10 1 61.73 95.03 43.30 o 5 10 1 74.95 125.47 64.31 o -16 0 2 12.30 107.45 47.22 o -14 0 2 42.79 37.86 30.05 o -12 0 2 198.47 236.70 27.91 o -10 0 2 2684.96 2842.60 68.89 o -8 0 2 4835.29 5345.49 89.64 o -6 0 2 2366.08 2555.10 53.74 o -4 0 2 6111.25 6064.43 68.35 o -2 0 2 1045.92 1011.36 15.75 o 2 0 2 4873.30 4700.16 69.12 o 4 0 2 5584.80 5712.82 85.01 o 6 0 2 6239.31 6072.68 76.78 o 8 0 2 2392.31 2414.89 42.23 o 10 0 2 1068.64 1126.74 53.41 o 12 0 2 1616.55 1667.26 62.14 o 14 0 2 38.00 30.93 30.86 o 16 0 2 300.32 246.97 62.47 o -16 1 2 1.90 46.64 32.09 o -15 1 2 19.05 43.31 19.41 o -14 1 2 1.56 16.66 19.00 o -13 1 2 810.42 861.13 39.65 o -12 1 2 3.22 -14.59 14.59 o -11 1 2 588.76 623.78 23.49 o -10 1 2 9.40 22.62 13.82 o -9 1 2 1235.61 1258.90 30.52 o -8 1 2 4555.39 4710.41 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