#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224142.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_2224142_Fobs loop_ _publ_author_name 'Wang, Zhi-Qiang' 'Shen, Gang' 'Zheng, Zhan-Ying' 'Wu, Xiu-Mei' 'Liu, Qing-Xiang' _publ_section_title ; 1-Butyl-3-(1-naphthylmethyl)benzimidazolium hemi{di-\m-iodido-bis[diiodidomercurate(II)]} dimethyl sulfoxide monosolvate ; _journal_coeditor_code CI2946 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1639 _journal_volume 65 _journal_year 2009 _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 102.089 _cell_angle_gamma 90.000 _cell_length_a 12.0565 _cell_length_b 13.7312 _cell_length_c 18.3784 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ci2946Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081119C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 553.98 _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 1 0 0 78605.66 76623.76 3118.04 o 2 0 0 133177.25 123971.76 3791.92 o 3 0 0 196498.67 187009.28 7559.10 o 4 0 0 4788.18 5535.24 289.15 o 5 0 0 30455.37 35339.65 927.33 o 6 0 0 18029.37 18900.68 520.81 o 7 0 0 269.03 468.28 58.72 o 8 0 0 1475.59 1576.02 95.96 o 9 0 0 30732.27 28922.10 1053.68 o 10 0 0 434.71 183.48 127.21 o 11 0 0 3552.49 3438.64 407.83 o 12 0 0 727.23 899.64 316.09 o 13 0 0 8499.34 9618.83 773.56 o 14 0 0 6015.66 6938.20 662.51 o 1 1 0 27852.66 26812.64 775.19 o 2 1 0 48024.96 49496.62 1398.71 o 3 1 0 78349.29 79656.63 2054.70 o 4 1 0 57105.86 55880.28 1012.10 o 5 1 0 6576.55 5745.73 129.25 o 6 1 0 6001.66 5678.43 132.65 o 7 1 0 7119.41 7442.19 184.00 o 8 1 0 2166.49 2253.62 143.27 o 9 1 0 5267.10 5668.83 221.50 o 10 1 0 10860.02 10345.21 359.40 o 11 1 0 2511.51 2659.64 162.69 o 12 1 0 3446.26 4142.97 338.75 o 13 1 0 482.46 405.19 228.48 o 14 1 0 111.12 88.56 225.77 o 0 2 0 27234.73 29817.29 1216.99 o 1 2 0 6220.02 6712.07 172.19 o 2 2 0 6440.47 7727.93 179.72 o 3 2 0 43.24 79.23 41.41 o 4 2 0 51810.90 52928.91 1051.45 o 5 2 0 46296.10 47396.25 1421.54 o 6 2 0 3941.99 4177.57 148.34 o 7 2 0 696.17 622.37 77.15 o 8 2 0 248.27 274.85 48.94 o 9 2 0 20505.45 20610.65 651.76 o 10 2 0 2081.97 2574.29 157.17 o 11 2 0 308.05 196.43 93.08 o 12 2 0 1289.67 1977.18 304.18 o 13 2 0 983.45 812.56 227.34 o 1 3 0 86215.80 83998.57 2034.99 o 2 3 0 36264.35 37864.13 926.53 o 3 3 0 41523.38 43455.77 1066.67 o 4 3 0 8829.71 8820.19 217.41 o 5 3 0 10722.18 10950.32 247.62 o 6 3 0 25460.18 26795.01 562.01 o 7 3 0 13109.32 12588.39 293.59 o 8 3 0 9288.32 8888.57 354.75 o 9 3 0 73.44 153.18 80.11 o 10 3 0 9579.79 9763.83 350.01 o 11 3 0 4028.33 4419.41 219.31 o 12 3 0 3464.23 3738.57 233.05 o 13 3 0 1027.54 842.79 229.38 o 0 4 0 18981.80 20879.02 867.81 o 1 4 0 10127.69 9213.51 241.94 o 2 4 0 5020.47 5339.02 150.30 o 3 4 0 35912.25 36651.97 1130.55 o 4 4 0 252.22 383.57 35.20 o 5 4 0 1055.73 1332.40 100.83 o 6 4 0 10739.56 11055.04 255.35 o 7 4 0 6768.12 6640.73 255.15 o 8 4 0 11388.09 11026.16 316.17 o 9 4 0 82.31 68.46 157.46 o 10 4 0 5425.29 5442.72 239.04 o 11 4 0 1686.87 1521.62 150.88 o 12 4 0 500.15 713.80 138.57 o 13 4 0 8.05 95.99 204.54 o 1 5 0 59411.71 58136.03 1423.29 o 2 5 0 20050.63 20456.11 518.50 o 3 5 0 41809.14 41720.02 1031.02 o 4 5 0 49992.48 48733.94 1288.50 o 5 5 0 18.85 10.99 59.03 o 6 5 0 99.08 103.73 34.31 o 7 5 0 1933.72 1880.88 102.95 o 8 5 0 655.31 725.41 80.17 o 9 5 0 1287.36 1177.71 114.12 o 10 5 0 7180.82 7199.29 286.80 o 11 5 0 1980.76 1799.84 176.32 o 12 5 0 1163.16 969.76 138.21 o 13 5 0 692.98 735.27 140.46 o 0 6 0 92695.91 84360.52 2565.98 o 1 6 0 137493.61 124250.69 3013.58 o 2 6 0 61229.63 58873.23 1445.23 o 3 6 0 1505.58 1614.83 70.77 o 4 6 0 810.02 1320.62 215.62 o 5 6 0 438.07 433.09 41.31 o 6 6 0 6936.99 6319.96 261.62 o 7 6 0 1277.25 1167.07 94.33 o 8 6 0 9565.59 8994.22 303.81 o 9 6 0 433.50 561.01 88.04 o 10 6 0 812.87 615.67 104.99 o 11 6 0 1.62 52.24 91.35 o 12 6 0 5035.19 5143.87 262.51 o 13 6 0 2925.00 2633.55 202.10 o 1 7 0 1807.47 2071.31 128.02 o 2 7 0 26622.77 25535.19 652.68 o 3 7 0 8862.26 8675.05 247.79 o 4 7 0 372.66 312.80 39.50 o 5 7 0 18576.15 17858.94 472.94 o 6 7 0 3414.01 3474.46 183.38 o 7 7 0 212.88 187.31 76.23 o 8 7 0 7983.39 8519.14 297.00 o 9 7 0 2220.46 2485.51 148.60 o 10 7 0 348.51 408.47 101.27 o 11 7 0 3191.75 3464.07 301.18 o 12 7 0 390.27 44.42 111.36 o 0 8 0 956.42 1119.69 149.77 o 1 8 0 3870.99 4055.18 126.59 o 2 8 0 520.34 538.09 67.69 o 3 8 0 28275.93 26600.15 686.87 o 4 8 0 7907.49 7696.61 232.89 o 5 8 0 7050.07 7044.43 335.27 o 6 8 0 9712.81 9031.54 360.60 o 7 8 0 724.47 543.64 98.65 o 8 8 0 2556.85 2578.18 189.61 o 9 8 0 1148.26 1209.65 114.36 o 10 8 0 1376.42 1760.19 420.87 o 11 8 0 619.32 912.89 141.09 o 12 8 0 797.31 567.50 137.35 o 1 9 0 250.27 239.55 45.06 o 2 9 0 19768.02 18472.18 440.30 o 3 9 0 7930.68 7380.14 270.71 o 4 9 0 1833.78 2069.10 149.36 o 5 9 0 671.31 557.55 92.73 o 6 9 0 3953.60 4023.97 283.13 o 7 9 0 12622.13 12573.25 485.32 o 8 9 0 363.10 398.00 102.93 o 9 9 0 88.61 78.44 82.71 o 10 9 0 43.61 -90.81 95.43 o 11 9 0 3978.06 3753.66 243.59 o 0 10 0 3201.01 3834.54 188.12 o 1 10 0 43.03 3.01 38.09 o 2 10 0 143.64 143.23 52.51 o 3 10 0 544.80 557.79 60.60 o 4 10 0 463.17 402.01 90.76 o 5 10 0 12.53 3.45 73.02 o 6 10 0 1145.17 1285.07 164.69 o 7 10 0 651.90 794.42 121.08 o 8 10 0 12.60 -24.68 87.66 o 9 10 0 1230.03 1330.89 161.20 o 10 10 0 71.99 42.38 130.10 o 11 10 0 6.16 -90.11 106.84 o 1 11 0 198.53 371.34 64.11 o 2 11 0 17409.22 16891.06 420.21 o 3 11 0 5263.23 5255.90 217.01 o 4 11 0 487.24 437.64 85.14 o 5 11 0 1756.88 1764.83 195.65 o 6 11 0 325.47 174.56 104.78 o 7 11 0 4288.41 4089.74 246.19 o 8 11 0 62.34 51.94 98.68 o 9 11 0 173.61 104.99 101.19 o 10 11 0 42.34 -9.56 104.01 o 0 12 0 7988.02 7546.46 323.04 o 1 12 0 3883.50 3754.73 149.28 o 2 12 0 1125.93 933.62 104.40 o 3 12 0 9.01 -32.53 66.97 o 4 12 0 688.38 552.88 98.51 o 5 12 0 1706.53 1685.62 148.32 o 6 12 0 106.29 36.03 82.92 o 7 12 0 1.61 -52.39 79.94 o 8 12 0 89.81 12.18 229.49 o 9 12 0 198.25 102.70 159.05 o 1 13 0 2673.81 3013.16 171.35 o 2 13 0 1583.40 1534.97 132.67 o 3 13 0 402.53 343.48 90.47 o 4 13 0 2110.57 2335.18 160.10 o 5 13 0 32.90 -78.74 78.14 o 6 13 0 361.49 279.48 98.53 o 7 13 0 1907.13 2312.25 212.75 o 8 13 0 7.89 -20.96 120.77 o 0 14 0 519.50 441.02 108.83 o 1 14 0 124.66 15.50 77.30 o 2 14 0 30.26 -36.65 116.79 o 3 14 0 1576.56 1951.77 154.21 o 4 14 0 341.01 418.24 103.56 o 5 14 0 1132.98 1242.55 138.38 o 6 14 0 255.17 337.70 109.88 o 7 14 0 29.74 -4.14 119.95 o 1 15 0 1178.76 1387.56 142.10 o 2 15 0 7.87 132.52 101.95 o 3 15 0 139.00 250.67 110.53 o 4 15 0 1223.80 962.90 137.92 o 5 15 0 936.11 1066.61 144.17 o 0 16 0 52.97 162.93 248.16 o 1 16 0 34.55 -45.85 163.58 o 2 16 0 7.40 -2.99 101.41 o -14 1 1 2916.24 3070.79 338.83 o -13 1 1 3926.18 4222.92 364.86 o -12 1 1 108.66 126.33 179.96 o -11 1 1 480.52 297.85 91.57 o -10 1 1 2052.49 2436.45 121.80 o -9 1 1 45949.74 45943.79 1053.29 o -8 1 1 13355.07 13405.12 346.55 o -7 1 1 7441.60 7424.26 277.56 o -6 1 1 10735.05 9677.25 264.30 o -5 1 1 12796.14 14292.75 308.37 o -4 1 1 32539.49 34663.69 874.68 o -3 1 1 3011.56 2818.03 87.42 o -2 1 1 304.62 729.41 32.06 o -1 1 1 37956.67 38005.99 1222.25 o 0 1 1 190640.84 130736.02 9876.01 o 1 1 1 78078.37 73428.52 2977.42 o 2 1 1 19680.45 19663.12 396.37 o 3 1 1 20509.17 20884.76 389.93 o 4 1 1 24343.20 24983.17 467.44 o 5 1 1 70701.96 74394.54 1344.24 o 6 1 1 775.07 656.58 42.41 o 7 1 1 1593.27 1664.44 65.75 o 8 1 1 497.66 511.95 47.91 o 9 1 1 21381.82 20602.43 611.69 o 10 1 1 2453.00 2487.39 150.47 o 11 1 1 844.28 1132.51 287.14 o 12 1 1 10.38 117.01 185.07 o 13 1 1 3707.04 4028.14 366.98 o -14 2 1 197.89 323.23 209.80 o -13 2 1 560.06 482.29 228.73 o -12 2 1 3905.53 4073.79 240.36 o -11 2 1 7856.02 7743.88 304.27 o -10 2 1 13730.63 13719.10 447.75 o -9 2 1 4398.41 4334.30 164.13 o -8 2 1 711.00 818.49 62.74 o -7 2 1 3174.52 3363.67 110.27 o -6 2 1 15697.54 15570.41 400.69 o -5 2 1 3961.53 4013.43 117.59 o -4 2 1 5932.15 6553.42 192.81 o -3 2 1 11761.79 12548.44 311.59 o -2 2 1 59388.98 62904.64 1527.39 o -1 2 1 30291.72 35018.52 1010.76 o 0 2 1 3806.10 4617.03 142.40 o 1 2 1 25438.19 24010.17 589.53 o 2 2 1 60537.14 57911.25 1479.18 o 3 2 1 96005.27 88747.59 2632.66 o 4 2 1 57934.85 56391.88 1060.49 o 5 2 1 1147.75 960.39 54.69 o 6 2 1 162.92 386.36 64.99 o 7 2 1 1801.78 1938.64 76.11 o 8 2 1 1150.40 1251.87 64.61 o 9 2 1 1264.75 1118.64 102.17 o 10 2 1 6645.05 7021.62 277.55 o 11 2 1 8270.43 8397.55 341.09 o 12 2 1 3664.57 3581.09 324.25 o 13 2 1 1769.79 1796.59 285.38 o -13 3 1 419.51 497.66 229.46 o -12 3 1 893.35 834.65 126.24 o -11 3 1 868.09 1019.11 121.15 o -10 3 1 348.89 325.54 94.91 o -9 3 1 7157.94 6660.21 261.23 o -8 3 1 1251.84 1708.08 86.97 o -7 3 1 1705.78 1875.22 83.20 o -6 3 1 6853.94 7065.56 180.95 o -5 3 1 11897.53 13105.10 289.09 o -4 3 1 18846.43 18636.79 389.36 o -3 3 1 12266.12 13248.87 340.90 o -2 3 1 16320.85 18109.65 729.67 o -1 3 1 34080.30 35954.29 879.98 o 0 3 1 34275.83 36461.66 891.66 o 1 3 1 11944.61 10766.41 275.21 o 2 3 1 9806.99 10412.75 266.68 o 3 3 1 2161.29 2283.65 91.09 o 4 3 1 13115.89 12794.05 302.13 o 5 3 1 19271.31 20245.05 428.27 o 6 3 1 1328.04 1312.02 73.40 o 7 3 1 3296.65 2742.23 103.11 o 8 3 1 4429.59 3980.65 157.39 o 9 3 1 3781.43 4073.64 192.27 o 10 3 1 186.88 240.90 87.49 o 11 3 1 902.80 897.35 115.80 o 12 3 1 728.74 929.13 294.41 o 13 3 1 166.05 184.17 219.82 o 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