#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222415.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_2222415_Fobs loop_ _publ_author_name 'Wu, Jie' 'Yang, Jie' 'Pan, Fang-fang' _publ_section_title ; Dichloridobis[1-(2-methylbenzimidazol-1-ylmethyl-\kN^3^)benzotriazole]mercury(II) ; _journal_coeditor_code NG2600 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m829 _journal_volume 65 _journal_year 2009 _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 97.490 _cell_angle_gamma 90.000 _cell_length_a 15.6120 _cell_length_b 12.8830 _cell_length_c 14.7510 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ng2600Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.32 _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 2 0 0 153744.03 149093.28 1250.56 o 4 0 0 50065.72 53097.95 455.04 o 6 0 0 107769.32 108132.63 1182.72 o 8 0 0 146900.27 149881.20 3561.77 o 10 0 0 19098.01 19953.43 578.59 o 12 0 0 2872.00 2669.61 541.00 o 14 0 0 4934.12 5524.14 319.73 o 16 0 0 5278.62 5111.63 385.70 o 18 0 0 1213.16 842.97 241.28 o 3 1 0 120260.54 122684.94 1086.26 o 5 1 0 136937.89 143252.19 1257.33 o 7 1 0 14619.05 14605.22 221.54 o 9 1 0 7108.71 6925.55 279.88 o 11 1 0 17335.15 16786.77 335.47 o 13 1 0 6684.65 7198.73 258.67 o 15 1 0 1860.31 1265.36 237.53 o 17 1 0 1026.02 1404.35 221.40 o 0 2 0 16522.12 15640.46 177.84 o 2 2 0 10383.08 10450.28 155.67 o 4 2 0 6916.43 7352.79 142.88 o 6 2 0 228.03 313.25 54.51 o 8 2 0 1112.48 1086.30 114.55 o 10 2 0 8265.91 8406.95 267.88 o 12 2 0 923.15 1111.69 186.55 o 14 2 0 329.11 340.38 129.50 o 16 2 0 66.08 153.47 115.41 o 18 2 0 140.67 162.58 109.40 o 1 3 0 49839.65 49196.54 292.83 o 3 3 0 1547.76 1558.59 81.82 o 5 3 0 167.84 155.86 50.80 o 7 3 0 9078.36 8899.14 189.76 o 9 3 0 8736.19 8755.22 297.98 o 11 3 0 2863.00 2793.18 344.78 o 13 3 0 1970.62 1879.26 259.77 o 15 3 0 853.32 751.47 139.36 o 17 3 0 645.07 441.05 135.47 o 0 4 0 30994.52 30818.13 351.49 o 2 4 0 41886.09 41173.58 264.74 o 4 4 0 46837.80 47752.82 398.64 o 6 4 0 26685.31 26816.55 346.58 o 8 4 0 16159.48 16270.44 320.88 o 10 4 0 15451.04 16380.24 355.53 o 12 4 0 14257.51 14232.61 489.21 o 14 4 0 6268.78 5886.01 275.24 o 16 4 0 2167.52 1351.64 218.64 o 1 5 0 31289.49 30771.26 254.62 o 3 5 0 67805.40 66940.48 526.86 o 5 5 0 36812.90 36905.36 641.60 o 7 5 0 14039.29 13700.09 279.31 o 9 5 0 19352.18 19778.60 478.86 o 11 5 0 19516.13 19099.88 547.26 o 13 5 0 6824.38 7155.65 285.79 o 15 5 0 2035.71 1741.76 280.86 o 17 5 0 1902.68 1706.65 253.48 o 0 6 0 5192.85 4439.21 163.13 o 2 6 0 22196.85 21235.77 281.05 o 4 6 0 34916.05 34671.35 576.73 o 6 6 0 9397.68 9078.09 257.58 o 8 6 0 3147.98 3523.10 236.07 o 10 6 0 5784.04 5899.00 270.88 o 12 6 0 3483.17 3594.84 210.21 o 14 6 0 691.27 453.59 152.75 o 16 6 0 660.82 421.74 131.91 o 1 7 0 13448.48 14418.96 237.12 o 3 7 0 3888.21 4163.46 193.42 o 5 7 0 2880.50 2813.14 149.58 o 7 7 0 4479.75 4594.27 240.45 o 9 7 0 1461.59 1154.29 208.56 o 11 7 0 2031.84 1996.26 282.30 o 13 7 0 698.99 524.20 157.50 o 15 7 0 294.39 403.21 105.84 o 0 8 0 2001.87 2017.98 246.47 o 2 8 0 7455.51 7355.50 187.34 o 4 8 0 15018.96 15262.54 402.28 o 6 8 0 4091.11 4435.51 241.97 o 8 8 0 829.79 888.43 183.54 o 10 8 0 4057.39 4290.42 284.89 o 12 8 0 3764.76 4073.92 383.33 o 14 8 0 265.14 236.59 134.38 o 1 9 0 18355.81 17834.77 546.48 o 3 9 0 17114.05 15931.99 426.09 o 5 9 0 17634.48 18010.74 437.72 o 7 9 0 12972.17 13241.77 451.26 o 9 9 0 5558.82 5608.86 216.72 o 11 9 0 2659.47 2814.63 369.38 o 13 9 0 2269.75 2093.53 284.02 o 0 10 0 27915.14 28547.75 863.20 o 2 10 0 13822.20 13978.27 357.25 o 4 10 0 7035.62 6806.72 280.03 o 6 10 0 15585.11 15362.80 289.98 o 8 10 0 13738.98 13366.95 471.62 o 10 10 0 2608.35 3015.55 270.82 o 12 10 0 1438.70 1776.06 221.86 o 1 11 0 3128.23 3157.26 281.32 o 3 11 0 7684.22 7310.85 379.77 o 5 11 0 4601.36 4780.83 240.45 o 7 11 0 3394.47 3425.09 257.28 o 9 11 0 2901.55 3153.05 319.52 o 11 11 0 831.96 813.49 174.44 o 0 12 0 363.93 405.06 215.79 o 2 12 0 315.05 416.91 106.31 o 4 12 0 729.49 591.85 122.86 o 6 12 0 36.26 298.75 106.62 o 8 12 0 20.82 168.65 106.00 o 10 12 0 17.38 208.70 102.57 o 1 13 0 1671.81 1785.41 238.55 o 3 13 0 882.94 631.17 140.15 o 5 13 0 2488.02 2204.27 403.84 o 7 13 0 2933.55 3012.67 247.94 o 9 13 0 1187.79 1363.94 261.37 o 0 14 0 3758.17 3620.07 406.35 o 2 14 0 3755.81 3742.82 487.86 o 4 14 0 5640.36 5887.47 449.46 o 6 14 0 6066.27 6056.04 460.44 o 1 15 0 2438.84 2629.67 288.49 o 3 15 0 7458.73 7272.69 437.08 o -17 1 1 1482.59 1214.92 169.86 o -15 1 1 5980.48 5917.15 285.94 o -13 1 1 2583.73 2299.48 256.84 o -11 1 1 1730.44 1663.11 175.35 o -9 1 1 11141.47 10751.36 291.44 o -7 1 1 9210.49 8839.42 199.02 o -5 1 1 3084.74 2996.36 101.54 o -3 1 1 46904.89 48122.88 433.42 o -1 1 1 39100.32 38518.25 362.96 o 1 1 1 2275.22 2497.37 52.34 o 3 1 1 21984.96 20634.78 177.16 o 5 1 1 55883.28 57685.86 340.48 o 7 1 1 29403.87 30798.92 357.48 o 9 1 1 8379.94 8677.41 231.11 o 11 1 1 5483.63 5570.32 252.74 o 13 1 1 3189.54 3629.46 235.89 o 15 1 1 756.07 749.63 144.52 o 17 1 1 708.87 767.79 173.19 o -18 2 1 863.51 876.03 196.05 o -16 2 1 5786.90 6186.19 277.13 o -14 2 1 13053.13 13102.10 322.51 o -12 2 1 8797.78 9419.70 316.60 o -10 2 1 6591.19 6962.38 239.49 o -8 2 1 28026.48 27820.48 427.77 o -6 2 1 64395.93 65387.81 727.19 o -4 2 1 33465.64 33505.35 301.54 o -2 2 1 24468.37 24026.86 190.62 o 0 2 1 121090.21 119283.39 1566.53 o 2 2 1 94367.55 93330.80 647.87 o 4 2 1 3174.47 2838.07 100.77 o 6 2 1 47661.45 48521.25 640.50 o 8 2 1 105301.52 110109.34 1694.41 o 10 2 1 16434.26 16596.76 351.19 o 12 2 1 1679.68 1831.31 219.37 o 14 2 1 5744.48 5874.58 320.31 o 16 2 1 5312.09 4979.74 385.41 o 18 2 1 1755.72 1159.04 231.20 o -17 3 1 1984.80 2061.30 305.31 o -15 3 1 3961.22 4063.03 304.61 o -13 3 1 11361.21 11688.64 370.19 o -11 3 1 17086.80 16776.54 423.58 o -9 3 1 12317.86 12124.58 269.01 o -7 3 1 18495.46 18182.13 320.91 o -5 3 1 71544.49 76205.15 637.36 o -3 3 1 108474.35 109600.91 957.35 o -1 3 1 13433.69 12608.63 129.28 o 1 3 1 14671.81 13710.52 145.67 o 3 3 1 71210.26 71366.80 887.89 o 5 3 1 52946.39 55901.61 824.79 o 7 3 1 23682.97 24273.49 572.67 o 9 3 1 14021.82 14475.03 441.17 o 11 3 1 15184.31 15872.39 361.28 o 13 3 1 11956.51 11588.80 322.05 o 15 3 1 2499.35 2559.23 263.41 o 17 3 1 1237.12 1114.62 201.05 o -16 4 1 189.71 181.91 114.08 o -14 4 1 2326.29 2513.69 228.88 o -12 4 1 10002.18 10336.97 376.52 o -10 4 1 4010.66 4205.56 294.05 o -8 4 1 373.60 389.64 79.68 o -6 4 1 12239.60 11849.42 264.93 o -4 4 1 56773.66 57527.60 684.05 o -2 4 1 5294.69 5027.81 107.02 o 0 4 1 6901.64 7413.82 114.34 o 2 4 1 27316.10 27833.86 246.11 o 4 4 1 48153.63 50332.54 547.36 o 6 4 1 3296.33 3430.58 149.38 o 8 4 1 1394.73 1429.67 159.62 o 10 4 1 7225.80 7354.21 263.38 o 12 4 1 6163.12 5881.05 400.76 o 14 4 1 1469.49 1744.21 296.70 o 16 4 1 410.67 362.06 124.39 o -17 5 1 13.44 196.10 92.95 o -15 5 1 10.79 143.55 112.95 o -13 5 1 72.56 240.73 86.75 o -11 5 1 275.26 264.45 98.85 o -9 5 1 48.82 136.14 78.89 o -7 5 1 45.08 144.58 58.13 o -5 5 1 8177.80 8229.88 141.77 o -3 5 1 7082.18 7416.20 163.28 o -1 5 1 982.21 1235.22 87.79 o 1 5 1 311.75 366.12 55.46 o 3 5 1 235.20 182.65 66.39 o 5 5 1 2745.13 2782.25 135.48 o 7 5 1 1214.96 1302.51 154.48 o 9 5 1 460.94 346.62 98.62 o 11 5 1 47.79 178.60 118.77 o 13 5 1 635.94 637.23 159.09 o 15 5 1 6.51 177.80 88.67 o 17 5 1 18.15 134.61 174.58 o -16 6 1 761.44 928.32 239.43 o -14 6 1 215.93 353.97 92.27 o -12 6 1 5058.25 5640.28 263.34 o -10 6 1 13427.80 14424.64 353.80 o -8 6 1 2820.91 2573.66 173.99 o -6 6 1 12416.50 12492.78 238.90 o -4 6 1 54177.77 55155.25 509.93 o -2 6 1 23153.12 22186.32 285.22 o 0 6 1 23052.31 23327.82 285.25 o 2 6 1 27479.22 27074.92 500.45 o 4 6 1 16461.80 15485.12 254.24 o 6 6 1 16094.05 17248.16 322.99 o 8 6 1 7524.52 7910.33 209.27 o 10 6 1 7197.16 7983.13 320.52 o 12 6 1 7312.04 7462.69 290.34 o 14 6 1 1758.02 1447.50 241.53 o 16 6 1 489.11 620.47 150.41 o -15 7 1 2434.20 2163.81 309.30 o -13 7 1 4326.99 4427.78 360.03 o -11 7 1 10157.13 10367.03 424.79 o -9 7 1 9851.34 10286.70 343.81 o -7 7 1 15053.74 15882.39 386.75 o -5 7 1 41241.61 40492.28 560.15 o -3 7 1 32864.92 31614.84 588.82 o -1 7 1 25709.58 24975.57 468.25 o 1 7 1 57337.63 58079.55 579.59 o 3 7 1 51021.81 50169.00 658.53 o 5 7 1 39060.84 39032.91 674.43 o 7 7 1 23013.39 24209.63 495.66 o 9 7 1 14275.27 14102.41 611.26 o 11 7 1 12222.24 13328.77 307.03 o 13 7 1 6070.58 5585.78 382.88 o 15 7 1 2732.99 2930.88 299.75 o -14 8 1 1126.18 903.94 203.94 o -12 8 1 3137.60 3595.12 338.76 o -10 8 1 11835.26 11578.85 446.43 o -8 8 1 11844.09 11853.05 379.02 o -6 8 1 6219.29 6390.60 258.21 o -4 8 1 10648.41 10716.65 334.39 o -2 8 1 28855.34 27888.38 450.20 o 0 8 1 38800.23 37465.12 579.56 o 2 8 1 28308.28 27625.68 412.56 o 4 8 1 28726.62 29493.12 613.55 o 6 8 1 25537.89 24773.20 536.22 o 8 8 1 14001.30 13687.69 376.97 o 10 8 1 10907.32 10049.97 405.59 o 12 8 1 5851.78 5735.76 404.08 o 14 8 1 2086.88 2073.00 290.31 o -13 9 1 452.42 231.85 121.03 o -11 9 1 35.38 322.50 164.21 o -9 9 1 1957.05 1646.47 207.19 o -7 9 1 6296.27 6507.06 238.31 o -5 9 1 511.20 460.25 111.36 o -3 9 1 283.37 330.80 91.99 o -1 9 1 10980.12 10299.18 263.59 o 1 9 1 9416.10 9550.45 296.91 o 3 9 1 2306.77 2650.64 253.87 o 5 9 1 5062.70 4468.79 294.89 o 7 9 1 7032.30 6945.76 255.84 o 9 9 1 3210.16 3380.66 251.02 o 11 9 1 762.95 646.72 126.65 o 13 9 1 406.48 423.58 157.50 o -14 10 1 73.25 154.31 241.27 o -12 10 1 61.33 280.58 103.84 o -10 10 1 1360.24 1110.71 210.73 o -8 10 1 1343.97 1400.18 205.33 o -6 10 1 147.10 237.61 82.28 o -4 10 1 695.26 683.20 112.93 o -2 10 1 1137.59 1234.77 168.60 o 0 10 1 943.47 747.14 145.36 o 2 10 1 1966.94 2021.51 207.69 o 4 10 1 455.20 394.46 128.67 o 6 10 1 25.90 197.17 106.74 o 8 10 1 315.84 441.93 110.75 o 10 10 1 435.14 501.88 99.51 o 12 10 1 82.97 216.53 124.51 o -11 11 1 2097.40 2038.02 209.38 o -9 11 1 9958.15 9539.27 398.95 o -7 11 1 8633.71 8647.47 277.85 o -5 11 1 1916.32 2202.61 227.92 o -3 11 1 5942.45 5887.61 294.73 o -1 11 1 16928.02 17103.32 368.03 o 1 11 1 11712.04 12301.08 508.01 o 3 11 1 4948.24 4813.87 310.91 o 5 11 1 4494.95 4647.38 330.27 o 7 11 1 5244.46 5687.99 270.59 o 9 11 1 2887.16 2898.61 304.58 o 11 11 1 1370.11 894.22 252.14 o -10 12 1 5040.99 5745.54 418.45 o -8 12 1 10220.01 9914.55 282.49 o -6 12 1 10748.57 11116.46 443.34 o -4 12 1 5429.67 6016.22 515.30 o -2 12 1 8601.90 9635.87 411.93 o 0 12 1 19630.38 20700.28 831.51 o 2 12 1 12321.78 11743.87 420.08 o 4 12 1 3337.97 3173.07 334.90 o 6 12 1 5468.74 6367.84 261.11 o 8 12 1 6723.33 7016.07 717.92 o 10 12 1 2083.87 1456.95 373.64 o -9 13 1 3165.80 3811.81 961.75 o -7 13 1 3188.62 2510.25 310.57 o -5 13 1 3973.88 4107.99 298.23 o -3 13 1 6807.42 7110.75 484.81 o -1 13 1 5486.01 5625.33 336.77 o 1 13 1 2300.11 2277.10 323.85 o 3 13 1 4280.81 4418.05 372.86 o 5 13 1 6271.26 6632.36 522.33 o 7 13 1 1729.93 2101.43 284.32 o 9 13 1 530.53 625.22 175.05 o -6 14 1 246.35 265.97 95.89 o -4 14 1 635.06 508.82 133.08 o -2 14 1 188.82 191.21 109.27 o 0 14 1 28.67 137.22 110.00 o 2 14 1 390.26 414.53 136.84 o 4 14 1 843.29 882.66 183.03 o 6 14 1 73.41 269.70 110.27 o -3 15 1 489.60 320.83 100.36 o -1 15 1 815.84 971.47 191.04 o 1 15 1 1505.34 1154.54 247.67 o 3 15 1 951.07 896.05 266.75 o -18 0 2 1748.80 2298.55 589.23 o -16 0 2 3395.35 3055.91 335.81 o -14 0 2 1068.89 847.43 213.54 o -12 0 2 4327.28 4044.54 328.35 o -10 0 2 46351.36 49038.83 1039.19 o -8 0 2 42547.19 43545.21 896.08 o -6 0 2 15003.78 14304.55 263.13 o -4 0 2 41546.41 41565.51 343.03 o -2 0 2 13208.21 13422.12 155.81 o 0 0 2 56759.12 57101.35 386.31 o 2 0 2 164039.31 157403.69 1917.06 o 4 0 2 20007.28 19528.56 274.53 o 6 0 2 15276.60 14466.69 449.46 o 8 0 2 59188.11 54715.39 988.51 o 10 0 2 37160.10 35181.23 1058.03 o 12 0 2 6172.09 5943.27 301.58 o 14 0 2 6745.91 6186.34 609.62 o 16 0 2 7748.70 7644.87 457.49 o 18 0 2 1705.48 1255.08 357.57 o -17 1 2 1450.88 1907.24 209.83 o -15 1 2 2754.59 2855.77 252.82 o -13 1 2 1222.16 1962.76 211.05 o -11 1 2 5440.26 5429.96 212.36 o -9 1 2 25996.11 26092.33 626.36 o -7 1 2 24799.21 25615.72 287.13 o -5 1 2 25361.70 24649.29 300.45 o -3 1 2 48285.33 49259.68 436.26 o -1 1 2 28279.04 28986.58 242.41 o 1 1 2 10401.72 10809.03 114.92 o 3 1 2 30781.05 29990.09 242.54 o 5 1 2 125381.04 129527.93 647.59 o 7 1 2 34721.77 34100.14 397.37 o 9 1 2 572.87 447.75 93.21 o 11 1 2 8097.05 7956.32 270.48 o 13 1 2 20488.85 18967.44 366.38 o 15 1 2 6047.92 5344.29 396.45 o 17 1 2 278.60 321.29 132.63 o -18 2 2 25.80 220.25 125.35 o -16 2 2 34.03 203.68 185.27 o -14 2 2 148.57 314.56 105.40 o -12 2 2 1339.67 1315.48 158.76 o -10 2 2 691.31 869.72 135.38 o -8 2 2 53.88 84.86 61.44 o -6 2 2 6775.87 6758.12 149.83 o -4 2 2 13363.67 13432.49 137.82 o -2 2 2 3805.11 3895.74 77.48 o 0 2 2 27637.26 26635.51 281.73 o 2 2 2 23693.02 24293.14 224.82 o 4 2 2 10844.33 11017.54 151.05 o 6 2 2 1199.81 1578.76 137.94 o 8 2 2 51.50 145.92 73.83 o 10 2 2 7891.70 8584.13 276.10 o 12 2 2 5306.15 4971.23 312.16 o 14 2 2 71.44 92.85 110.92 o 16 2 2 25.74 222.95 113.73 o -17 3 2 415.41 499.25 143.68 o -15 3 2 959.86 810.37 152.13 o -13 3 2 463.87 571.34 116.56 o -11 3 2 928.63 855.51 182.47 o -9 3 2 11819.26 12935.92 328.59 o -7 3 2 10072.98 10228.43 170.06 o -5 3 2 120.77 179.69 48.89 o -3 3 2 6246.56 5999.31 117.17 o -1 3 2 4706.09 4571.95 97.50 o 1 3 2 333.71 424.23 65.70 o 3 3 2 7111.70 6737.74 141.89 o 5 3 2 2074.74 1783.75 142.67 o 7 3 2 2194.06 1813.43 158.25 o 9 3 2 1535.83 1589.82 173.19 o 11 3 2 190.27 421.50 94.81 o 13 3 2 944.77 687.90 142.68 o 15 3 2 575.91 483.00 114.69 o 17 3 2 20.42 221.43 104.76 o -16 4 2 1637.17 1542.27 258.52 o -14 4 2 5191.36 5491.45 301.26 o -12 4 2 4826.14 4791.87 267.89 o -10 4 2 9548.21 10031.00 341.12 o -8 4 2 33083.55 34937.63 454.13 o -6 4 2 36651.48 37008.92 429.25 o -4 4 2 34269.50 34053.79 279.72 o -2 4 2 49964.82 48950.29 314.34 o 0 4 2 24120.09 23198.51 208.90 o 2 4 2 42258.75 42030.65 326.24 o 4 4 2 43341.47 42863.43 421.78 o 6 4 2 15233.63 14756.03 267.04 o 8 4 2 10714.18 10469.67 242.61 o 10 4 2 5283.41 5219.09 217.01 o 12 4 2 3189.80 3448.93 238.72 o 14 4 2 5177.78 5650.24 302.88 o 16 4 2 2577.57 2461.51 345.12 o -17 5 2 1130.95 990.98 200.02 o -15 5 2 3072.78 2789.42 257.45 o -13 5 2 11262.37 11910.04 498.68 o -11 5 2 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