#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236576.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_2236576_Fobs loop_ _publ_author_name 'Song, Lianqing' 'Zhao, Meihong' 'Cui, Guoshi' 'Gao, Jianghua' 'Lin, Lin' _publ_section_title ; Dichloridobis{1-[(2-methylbenzimidazol-1-yl-\kN^3^)methyl]benzotriazole}zinc ; _journal_coeditor_code RK2368 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1179 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.130 _cell_angle_gamma 90.000 _cell_length_a 15.7210 _cell_length_b 12.6170 _cell_length_c 14.7280 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7603 _cod_data_source_file rk2368Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.49 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 18177.54 18343.91 133.26 o 8 0 0 59515.43 64633.72 868.73 o 10 0 0 5730.79 5850.09 124.74 o 12 0 0 117.12 89.13 24.95 o 14 0 0 59.23 31.96 27.88 o 16 0 0 388.64 352.63 65.68 o 18 0 0 132.42 79.51 24.28 o 20 0 0 16.85 35.43 24.46 o 3 1 0 45077.18 44323.24 593.89 o 5 1 0 56522.34 58037.29 368.83 o 7 1 0 144.31 135.92 11.26 o 9 1 0 168.80 189.14 24.80 o 11 1 0 4998.12 4966.24 87.19 o 13 1 0 476.33 521.99 45.98 o 15 1 0 2.33 34.29 18.67 o 17 1 0 43.97 46.86 15.38 o 19 1 0 0.58 37.71 14.46 o 0 2 0 13887.22 13223.13 96.07 o 2 2 0 3589.96 3722.35 30.11 o 4 2 0 2448.02 2398.41 17.69 o 6 2 0 345.19 306.80 14.97 o 8 2 0 543.60 567.92 23.83 o 10 2 0 2608.62 2787.90 69.26 o 12 2 0 39.30 56.80 13.69 o 14 2 0 172.63 156.28 31.85 o 16 2 0 32.90 41.19 10.01 o 18 2 0 1.16 44.66 15.33 o 20 2 0 6.50 40.68 16.33 o 1 3 0 18119.17 17920.92 98.87 o 3 3 0 971.50 886.52 10.77 o 5 3 0 8897.06 9216.26 53.20 o 7 3 0 31.19 30.75 11.76 o 9 3 0 3261.55 3515.09 70.72 o 11 3 0 979.42 944.00 66.73 o 13 3 0 11.06 35.19 15.73 o 15 3 0 31.02 48.22 20.39 o 17 3 0 180.60 141.36 19.82 o 19 3 0 198.48 149.54 31.03 o 0 4 0 772.31 779.80 15.18 o 2 4 0 1760.98 1549.69 14.57 o 4 4 0 2736.88 2623.18 24.77 o 6 4 0 1843.90 1690.28 20.97 o 8 4 0 1215.75 1251.82 23.60 o 10 4 0 966.90 946.68 46.79 o 12 4 0 1742.53 1619.72 53.13 o 14 4 0 853.66 866.67 56.57 o 16 4 0 186.28 166.03 25.00 o 18 4 0 57.61 112.38 24.70 o 1 5 0 239.89 235.10 11.17 o 3 5 0 9689.67 9166.00 60.07 o 5 5 0 5692.04 5048.17 50.07 o 7 5 0 1265.00 1264.89 29.15 o 9 5 0 991.65 1073.48 28.23 o 11 5 0 1369.40 1428.72 66.85 o 13 5 0 1070.08 1184.61 57.73 o 15 5 0 303.04 263.98 39.21 o 17 5 0 64.78 98.23 22.59 o 19 5 0 27.90 40.15 23.49 o 0 6 0 1464.03 1732.76 41.57 o 2 6 0 4585.02 4343.98 52.26 o 4 6 0 16919.09 17085.06 158.23 o 6 6 0 1554.90 1465.09 57.47 o 8 6 0 65.30 64.03 12.11 o 10 6 0 318.14 317.31 33.38 o 12 6 0 719.20 822.86 44.24 o 14 6 0 64.08 49.08 15.49 o 16 6 0 1.69 19.46 9.12 o 18 6 0 79.16 66.74 22.25 o 1 7 0 13710.19 14794.06 161.86 o 3 7 0 361.54 477.73 23.44 o 5 7 0 1429.24 1653.87 44.19 o 7 7 0 2709.28 2681.19 83.73 o 9 7 0 1989.85 2004.01 66.37 o 11 7 0 382.18 369.51 51.59 o 13 7 0 282.31 229.11 32.16 o 15 7 0 44.13 48.66 19.86 o 17 7 0 46.24 48.22 20.03 o 0 8 0 3412.14 3314.82 98.54 o 2 8 0 247.29 286.32 26.28 o 4 8 0 2005.99 1940.64 44.75 o 6 8 0 113.81 106.69 15.88 o 8 8 0 1464.65 1526.54 45.85 o 10 8 0 30.64 37.60 14.78 o 12 8 0 467.70 515.53 45.15 o 14 8 0 1.36 6.41 16.47 o 16 8 0 14.24 41.38 22.04 o 1 9 0 13.39 4.54 13.45 o 3 9 0 804.72 736.92 34.32 o 5 9 0 1596.17 1616.42 65.34 o 7 9 0 47.13 64.40 16.37 o 9 9 0 193.19 194.11 22.06 o 11 9 0 18.08 30.02 17.42 o 13 9 0 95.58 82.77 21.50 o 15 9 0 0.42 5.22 13.77 o 17 9 0 0.27 46.55 20.76 o 0 10 0 5090.04 4739.23 95.79 o 2 10 0 908.84 882.28 58.94 o 4 10 0 6.46 20.53 13.12 o 6 10 0 990.17 896.27 36.80 o 8 10 0 1339.41 1383.73 48.60 o 10 10 0 104.05 113.19 17.65 o 12 10 0 11.67 36.18 17.69 o 14 10 0 3.43 7.05 17.09 o 16 10 0 4.54 52.00 30.29 o 1 11 0 995.15 863.82 32.93 o 3 11 0 1922.18 1872.66 50.17 o 5 11 0 772.86 749.47 48.78 o 7 11 0 1094.00 1079.74 50.84 o 9 11 0 1386.16 1594.79 64.55 o 11 11 0 80.67 102.19 25.55 o 13 11 0 2.84 32.32 13.84 o 15 11 0 141.54 98.08 34.22 o 0 12 0 161.07 159.58 98.89 o 2 12 0 1500.21 1506.14 47.26 o 4 12 0 2278.06 2239.73 94.97 o 6 12 0 904.50 822.37 66.24 o 8 12 0 667.16 803.07 60.24 o 10 12 0 124.65 187.75 37.88 o 12 12 0 62.98 67.89 17.65 o 14 12 0 246.14 139.97 37.05 o 1 13 0 455.03 401.68 40.25 o 3 13 0 1272.35 1445.08 61.30 o 5 13 0 725.02 841.41 51.60 o 7 13 0 151.19 92.15 19.58 o 9 13 0 1.44 28.82 12.39 o 11 13 0 20.02 62.01 15.31 o 0 14 0 38.67 48.27 16.66 o 2 14 0 256.90 249.92 27.65 o 4 14 0 137.79 149.29 26.93 o 6 14 0 66.57 58.53 19.33 o 8 14 0 86.58 75.74 15.93 o 10 14 0 4.49 33.94 14.67 o 1 15 0 78.07 68.53 19.41 o 3 15 0 585.81 674.10 85.34 o 5 15 0 909.76 1013.11 125.17 o 7 15 0 52.37 48.36 17.06 o 0 16 0 41.75 64.91 36.62 o 2 16 0 427.94 363.66 61.98 o 4 16 0 1181.81 1123.94 84.17 o -19 1 1 8.92 20.63 18.35 o -17 1 1 182.27 173.62 43.54 o -15 1 1 664.27 702.62 39.00 o -13 1 1 42.06 54.62 15.59 o -11 1 1 363.70 309.61 29.45 o -9 1 1 1863.80 1589.28 37.42 o -7 1 1 1087.85 1263.30 18.77 o -5 1 1 3373.06 3323.25 20.27 o -3 1 1 17567.57 17560.49 76.71 o -1 1 1 6176.08 5926.38 56.28 o 1 1 1 3769.74 3480.33 18.15 o 3 1 1 2813.80 2595.51 14.49 o 5 1 1 10298.09 10091.05 49.40 o 7 1 1 3303.58 3308.14 45.10 o 9 1 1 2316.88 2311.09 55.79 o 11 1 1 1774.73 1744.37 50.56 o 13 1 1 1.92 37.83 15.42 o 15 1 1 295.00 201.25 32.19 o 17 1 1 121.99 147.64 25.51 o 19 1 1 167.58 136.98 20.73 o -20 2 1 27.05 63.52 23.03 o -18 2 1 24.62 31.59 21.20 o -16 2 1 778.17 741.16 55.11 o -14 2 1 1851.96 1792.10 40.23 o -12 2 1 817.74 814.64 40.86 o -10 2 1 88.82 84.91 12.60 o -8 2 1 1422.58 1212.58 20.39 o -6 2 1 7535.02 7547.73 46.67 o -4 2 1 865.95 722.38 12.24 o -2 2 1 81.99 108.72 5.40 o 0 2 1 29564.46 29406.16 246.02 o 2 2 1 19356.07 19495.78 149.87 o 4 2 1 14040.20 14730.81 66.23 o 6 2 1 3707.85 3546.55 31.79 o 8 2 1 43465.78 45831.35 495.41 o 10 2 1 2751.49 2641.69 67.54 o 12 2 1 1099.24 1185.06 81.42 o 14 2 1 43.91 91.38 21.37 o 16 2 1 881.55 972.17 40.41 o 18 2 1 309.10 185.73 32.00 o 20 2 1 18.81 23.08 15.58 o -19 3 1 33.52 43.67 19.84 o -17 3 1 254.92 181.09 37.83 o -15 3 1 878.02 958.90 48.72 o -13 3 1 1840.12 1724.50 37.17 o -11 3 1 1571.16 1600.16 37.48 o -9 3 1 554.89 455.47 22.33 o -7 3 1 2350.18 2148.46 27.72 o -5 3 1 18145.62 18332.62 94.41 o -3 3 1 26626.04 25586.18 151.86 o -1 3 1 565.12 699.66 9.86 o 1 3 1 767.51 885.62 10.67 o 3 3 1 9539.17 9389.04 59.26 o 5 3 1 13093.67 13325.75 79.37 o 7 3 1 4847.18 4789.52 51.39 o 9 3 1 320.93 364.51 36.75 o 11 3 1 1118.13 1198.94 39.18 o 13 3 1 2973.12 3035.05 60.69 o 15 3 1 263.73 207.01 32.16 o 17 3 1 13.50 50.46 13.52 o 19 3 1 221.54 242.49 34.13 o -18 4 1 22.30 51.79 21.12 o -16 4 1 90.72 97.58 19.38 o -14 4 1 1679.48 1780.03 49.36 o -12 4 1 2993.99 3001.05 53.21 o -10 4 1 7.00 17.47 10.17 o -8 4 1 76.75 75.03 13.25 o -6 4 1 10598.85 10375.06 114.94 o -4 4 1 33825.27 34570.39 362.31 o -2 4 1 14.75 20.69 6.54 o 0 4 1 19671.57 20479.86 88.15 o 2 4 1 7629.97 7380.21 40.22 o 4 4 1 31172.64 31473.38 383.31 o 6 4 1 3117.80 3149.12 48.87 o 8 4 1 50.31 52.20 14.42 o 10 4 1 359.25 420.49 35.96 o 12 4 1 2707.29 2704.82 55.67 o 14 4 1 1274.44 1383.56 56.64 o 16 4 1 39.60 53.00 13.36 o 18 4 1 76.89 142.59 30.06 o -19 5 1 112.09 122.14 30.03 o -17 5 1 0.11 11.73 16.07 o -15 5 1 79.46 78.37 17.72 o -13 5 1 1217.59 1191.04 37.14 o -11 5 1 101.32 69.29 17.21 o -9 5 1 34.31 59.10 13.34 o -7 5 1 849.57 892.18 28.93 o -5 5 1 255.96 271.02 22.66 o -3 5 1 656.61 759.11 15.24 o -1 5 1 26.36 21.63 5.64 o 1 5 1 1344.28 1386.16 18.21 o 3 5 1 5944.25 6225.06 61.67 o 5 5 1 89.85 149.56 31.36 o 7 5 1 2.52 23.25 8.76 o 9 5 1 1445.45 1492.26 40.39 o 11 5 1 609.85 702.97 28.87 o 13 5 1 37.89 31.26 17.11 o 15 5 1 58.72 58.46 14.13 o 17 5 1 39.30 40.11 15.25 o 19 5 1 0.37 67.53 21.79 o -18 6 1 0.56 30.80 19.77 o -16 6 1 53.48 59.82 19.96 o -14 6 1 313.18 323.03 36.92 o -12 6 1 22.52 26.18 12.02 o -10 6 1 692.79 713.79 28.63 o -8 6 1 108.48 115.71 15.98 o -6 6 1 631.29 694.19 20.94 o -4 6 1 8563.70 8911.14 185.98 o -2 6 1 348.60 380.25 24.21 o 0 6 1 593.56 620.93 18.34 o 2 6 1 235.79 206.54 13.67 o 4 6 1 3.92 26.68 7.74 o 6 6 1 1732.58 1744.36 43.49 o 8 6 1 0.67 17.30 9.49 o 10 6 1 167.89 150.55 21.85 o 12 6 1 402.47 407.16 50.23 o 14 6 1 191.61 199.52 27.21 o 16 6 1 36.34 46.37 12.87 o 18 6 1 0.10 24.99 23.22 o -17 7 1 4.47 39.06 16.59 o -15 7 1 391.29 441.22 48.59 o -13 7 1 295.42 297.73 41.85 o -11 7 1 80.75 72.04 17.52 o -9 7 1 22.37 21.11 12.64 o -7 7 1 1377.79 1398.63 36.60 o -5 7 1 10805.90 10876.52 96.67 o -3 7 1 1530.91 1344.59 28.49 o -1 7 1 7.75 25.20 8.94 o 1 7 1 6950.23 7194.33 72.70 o 3 7 1 7431.30 7248.10 145.03 o 5 7 1 7604.30 7512.64 97.54 o 7 7 1 1968.15 2080.78 83.73 o 9 7 1 38.46 53.53 13.84 o 11 7 1 790.02 863.72 48.01 o 13 7 1 1160.70 1297.92 48.67 o 15 7 1 159.94 129.32 30.39 o 17 7 1 0.49 59.91 21.83 o -18 8 1 102.91 169.92 51.59 o -16 8 1 25.74 47.22 21.75 o -14 8 1 3.99 9.95 13.09 o -12 8 1 776.26 786.61 34.62 o -10 8 1 3152.48 3076.31 59.63 o -8 8 1 646.34 548.75 35.10 o -6 8 1 17.08 21.06 7.65 o -4 8 1 1433.72 1377.11 33.46 o -2 8 1 5822.17 5637.06 58.28 o 0 8 1 8518.24 8393.40 127.40 o 2 8 1 7415.77 7503.87 67.88 o 4 8 1 8107.49 8744.84 90.83 o 6 8 1 3840.75 4024.92 80.68 o 8 8 1 1180.80 1209.62 47.45 o 10 8 1 3586.19 3827.04 71.25 o 12 8 1 1786.33 1913.30 67.46 o 14 8 1 6.06 32.54 15.08 o 16 8 1 19.65 50.89 18.84 o -17 9 1 20.27 26.75 20.20 o -15 9 1 197.06 123.94 30.22 o -13 9 1 113.00 134.60 27.30 o -11 9 1 239.99 254.77 30.92 o -9 9 1 1960.91 1793.45 34.43 o -7 9 1 2160.76 2098.19 43.13 o -5 9 1 10.70 19.51 8.71 o -3 9 1 217.87 177.60 20.44 o -1 9 1 9421.02 9325.78 162.75 o 1 9 1 8719.91 9044.06 158.25 o 3 9 1 2055.02 2227.85 48.25 o 5 9 1 1776.62 1762.81 64.38 o 7 9 1 2750.42 2812.40 57.90 o 9 9 1 3657.18 3848.13 77.52 o 11 9 1 1123.45 1123.55 54.23 o 13 9 1 3.89 17.75 15.36 o 15 9 1 245.93 269.25 28.66 o -16 10 1 0.52 50.92 21.90 o -14 10 1 1.00 17.45 21.10 o -12 10 1 119.32 132.79 22.17 o -10 10 1 274.37 299.00 39.73 o -8 10 1 436.74 497.56 56.30 o -6 10 1 426.36 440.94 35.14 o -4 10 1 66.45 50.71 10.77 o -2 10 1 1356.93 1296.95 50.96 o 0 10 1 2891.65 2793.73 58.54 o 2 10 1 253.58 271.91 24.91 o 4 10 1 399.47 386.94 39.62 o 6 10 1 1892.11 1768.11 41.86 o 8 10 1 1114.45 1171.16 46.32 o 10 10 1 297.13 309.67 39.92 o 12 10 1 54.00 39.09 14.49 o 14 10 1 149.93 123.12 37.79 o 16 10 1 170.64 159.59 32.29 o -15 11 1 17.44 35.11 20.95 o -13 11 1 19.98 81.16 23.51 o -11 11 1 68.29 40.75 17.98 o -9 11 1 841.86 774.78 68.48 o -7 11 1 7.86 2.14 13.86 o -5 11 1 1529.75 1503.09 67.10 o -3 11 1 9.00 32.90 10.45 o -1 11 1 679.26 749.05 34.31 o 1 11 1 0.64 8.98 14.01 o 3 11 1 149.89 155.42 19.06 o 5 11 1 454.59 483.18 47.35 o 7 11 1 300.60 307.45 34.29 o 9 11 1 2.53 31.31 11.42 o 11 11 1 1.97 13.25 13.12 o 13 11 1 11.16 31.33 12.85 o 15 11 1 27.07 44.09 17.27 o -14 12 1 60.53 39.57 22.48 o -12 12 1 47.09 40.29 15.90 o -10 12 1 950.52 1115.84 67.24 o -8 12 1 1600.13 1769.90 91.77 o -6 12 1 126.96 134.43 24.45 o -4 12 1 258.38 287.89 37.64 o -2 12 1 271.15 339.60 37.03 o 0 12 1 3383.93 3482.37 81.72 o 2 12 1 704.18 694.40 35.81 o 4 12 1 1175.76 1185.29 50.10 o 6 12 1 209.00 193.73 25.92 o 8 12 1 785.84 897.95 130.50 o 10 12 1 52.69 75.09 21.09 o 12 12 1 73.33 84.49 17.89 o -11 13 1 211.80 155.69 37.34 o -9 13 1 1271.70 1263.11 80.80 o -7 13 1 802.67 838.86 59.80 o -5 13 1 79.59 78.80 22.61 o -3 13 1 737.46 864.52 53.00 o -1 13 1 1287.65 1322.22 48.59 o 1 13 1 105.13 142.31 17.97 o 3 13 1 131.94 148.29 16.30 o 5 13 1 640.01 744.84 63.67 o 7 13 1 163.69 164.64 24.56 o 9 13 1 21.52 25.63 13.02 o 11 13 1 17.66 37.15 15.61 o -10 14 1 40.99 51.75 18.05 o -8 14 1 342.30 296.81 48.96 o -6 14 1 726.97 799.34 51.73 o -4 14 1 390.34 367.72 61.78 o -2 14 1 158.41 156.33 27.74 o 0 14 1 93.28 81.25 13.89 o 2 14 1 503.51 595.19 66.01 o 4 14 1 995.50 1026.50 64.45 o 6 14 1 212.61 192.17 25.54 o 8 14 1 14.31 51.51 16.80 o 10 14 1 97.24 83.87 25.68 o -7 15 1 22.65 55.09 21.42 o -5 15 1 239.10 247.75 40.42 o -3 15 1 293.69 264.55 46.39 o -1 15 1 18.53 51.15 16.06 o 1 15 1 4.41 37.20 13.05 o 3 15 1 362.69 342.23 53.82 o 5 15 1 433.37 350.97 59.73 o 7 15 1 44.53 36.70 13.20 o -4 16 1 0.52 40.73 12.36 o -2 16 1 27.23 49.28 15.49 o 0 16 1 23.82 62.94 14.77 o 2 16 1 1.82 37.14 18.97 o 4 16 1 7.46 -0.73 15.88 o -20 0 2 100.40 46.02 27.45 o -18 0 2 214.96 166.32 60.95 o -16 0 2 3.77 8.57 19.35 o -14 0 2 987.12 1027.96 60.32 o -12 0 2 380.08 385.64 58.25 o -10 0 2 19749.36 21000.98 313.48 o -8 0 2 3208.41 2927.15 79.69 o -6 0 2 1994.09 1955.35 28.37 o -4 0 2 5303.25 5027.46 43.46 o -2 0 2 1484.61 1349.75 10.40 o 0 0 2 5155.79 5128.33 32.14 o 2 0 2 61744.95 59067.97 690.44 o 4 0 2 1468.92 1569.79 22.55 o 6 0 2 3519.42 3562.28 41.37 o 8 0 2 18279.74 17818.67 253.97 o 10 0 2 16354.66 17387.79 136.06 o 12 0 2 27.60 41.41 16.49 o 14 0 2 14.18 37.10 22.75 o 16 0 2 1812.72 1990.38 128.42 o 18 0 2 273.58 206.47 45.15 o -19 1 2 35.44 70.97 30.21 o -17 1 2 104.95 92.29 20.94 o -15 1 2 77.07 107.19 31.17 o -13 1 2 239.38 199.18 27.24 o -11 1 2 411.30 434.05 25.26 o -9 1 2 7361.20 7233.27 60.63 o -7 1 2 2527.85 2292.67 22.28 o -5 1 2 1804.35 1630.86 28.07 o -3 1 2 10226.36 10457.92 182.57 o -1 1 2 2201.76 2375.49 14.60 o 1 1 2 653.17 639.97 6.03 o 3 1 2 1778.02 1616.64 15.48 o 5 1 2 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