#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018146.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_2018146_Fobs loop_ _publ_author_name 'Shang, Hai' 'Zheng, Ai-Xia' 'Liu, Dong' 'Ren, Zhi-Gang' 'Lang, Jian-Ping' _publ_section_title ; Mercury(II) thiolate complexes of two flexible benzimidazole-based ligands ; _journal_coeditor_code GG3258 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m237 _journal_page_last m240 _journal_volume 67 _journal_year 2011 _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 97.139 _cell_angle_gamma 90.000 _cell_length_a 19.5894 _cell_length_b 12.8082 _cell_length_c 16.2070 _exptl_crystal_F_000 2152.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file gg3258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.20 _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 3 0 0 82861.95 79236.20 836.15 o 4 0 0 73882.38 71416.23 495.12 o 5 0 0 21161.47 22061.01 591.79 o 6 0 0 43542.58 40674.33 871.39 o 7 0 0 62060.38 62992.59 483.40 o 8 0 0 54923.16 54874.64 447.98 o 9 0 0 8584.07 8371.88 236.71 o 10 0 0 1678.09 1417.47 189.36 o 11 0 0 47.13 180.94 81.23 o 12 0 0 26962.22 27675.22 430.89 o 13 0 0 19530.02 20564.74 612.53 o 14 0 0 14810.38 15738.70 358.11 o 15 0 0 60523.59 63730.83 1285.49 o 16 0 0 10365.69 11130.68 441.15 o 17 0 0 364.91 151.12 130.37 o 18 0 0 59.95 132.59 84.78 o 19 0 0 5173.12 4755.09 1470.35 o 20 0 0 7488.46 7793.83 938.75 o 21 0 0 8230.42 8665.22 749.13 o 22 0 0 5145.90 4936.72 492.14 o 23 0 0 632.59 914.11 227.98 o 24 0 0 78.22 306.89 133.80 o 25 0 0 300.21 128.49 93.88 o 3 1 0 125.61 26.34 22.94 o 4 1 0 104015.08 107378.34 731.75 o 5 1 0 16654.68 15495.34 330.36 o 6 1 0 11102.11 10697.65 163.50 o 7 1 0 2650.92 2274.36 140.59 o 8 1 0 1077.77 1658.29 179.43 o 9 1 0 1537.51 1946.39 187.05 o 10 1 0 7238.88 7123.41 150.60 o 11 1 0 11493.03 10884.08 324.20 o 12 1 0 957.34 1282.88 194.47 o 13 1 0 5390.70 4878.05 162.76 o 14 1 0 31.63 169.72 70.04 o 15 1 0 124.97 167.04 58.70 o 16 1 0 2063.31 2289.76 252.85 o 17 1 0 1792.33 1627.83 314.12 o 18 1 0 27.37 152.48 82.24 o 19 1 0 392.27 411.75 79.26 o 20 1 0 4.53 96.40 43.50 o 21 1 0 69.83 180.02 59.59 o 22 1 0 222.71 339.26 125.84 o 23 1 0 102.35 225.86 62.20 o 24 1 0 62.92 214.62 95.90 o 25 1 0 279.90 277.87 94.19 o 0 2 0 36731.71 33765.59 635.45 o 1 2 0 141416.95 90820.27 1305.68 o 2 2 0 27758.15 27115.09 249.60 o 3 2 0 1846.74 2266.42 222.42 o 4 2 0 253.26 691.25 70.75 o 5 2 0 20324.95 19351.13 175.18 o 6 2 0 14992.28 13562.22 188.43 o 7 2 0 32526.66 31340.42 451.36 o 8 2 0 35362.29 34772.22 481.21 o 9 2 0 577.33 979.74 104.22 o 10 2 0 23.54 139.24 56.67 o 11 2 0 7265.46 7101.99 154.62 o 12 2 0 18227.47 18353.41 268.86 o 13 2 0 23170.21 23834.74 394.40 o 14 2 0 28849.35 29977.93 429.44 o 15 2 0 3383.26 3242.68 276.81 o 16 2 0 8986.29 8623.71 249.57 o 17 2 0 209.60 324.53 78.27 o 18 2 0 1586.83 1642.85 263.42 o 19 2 0 2434.60 2444.27 468.09 o 20 2 0 7277.25 7413.81 802.77 o 21 2 0 5308.07 5509.64 593.40 o 22 2 0 3054.90 3135.42 382.08 o 23 2 0 861.63 805.34 135.33 o 24 2 0 18.94 170.46 70.68 o 25 2 0 307.93 259.64 105.62 o 1 3 0 2730.79 3401.49 201.46 o 2 3 0 1716.18 2085.37 128.95 o 3 3 0 56206.38 53596.60 436.74 o 4 3 0 13180.92 12122.63 160.50 o 5 3 0 21949.39 21286.95 221.24 o 6 3 0 1204.42 952.08 107.84 o 7 3 0 1167.25 1396.30 133.78 o 8 3 0 8521.88 8272.13 158.90 o 9 3 0 12745.25 12119.76 180.76 o 10 3 0 19871.76 19471.48 290.84 o 11 3 0 19446.53 19299.92 201.38 o 12 3 0 7266.61 7245.76 156.13 o 13 3 0 658.58 711.36 91.70 o 14 3 0 2314.12 2569.95 370.79 o 15 3 0 3299.95 3573.45 328.41 o 16 3 0 7856.15 7758.40 376.45 o 17 3 0 5432.71 6340.58 409.69 o 18 3 0 4496.20 4406.27 448.28 o 19 3 0 1064.68 1174.58 149.09 o 20 3 0 292.19 348.52 88.60 o 21 3 0 1.51 226.85 64.99 o 22 3 0 682.11 820.72 179.81 o 23 3 0 651.27 616.24 116.35 o 24 3 0 2282.59 1888.00 403.65 o 0 4 0 73827.61 71600.08 495.64 o 1 4 0 603.33 516.26 54.80 o 2 4 0 9539.96 8836.07 131.00 o 3 4 0 22933.94 22813.62 233.20 o 4 4 0 24.27 62.50 64.37 o 5 4 0 1644.60 1602.04 133.31 o 6 4 0 4831.25 4691.47 117.03 o 7 4 0 18771.82 17983.45 204.10 o 8 4 0 36375.78 36001.34 546.10 o 9 4 0 1811.95 1583.25 163.32 o 10 4 0 1186.71 1242.36 107.34 o 11 4 0 694.51 622.33 81.12 o 12 4 0 8495.21 9404.29 209.60 o 13 4 0 6157.34 6194.35 329.55 o 14 4 0 3688.32 3302.45 348.33 o 15 4 0 4380.83 4354.24 464.29 o 16 4 0 1116.57 1186.84 210.06 o 17 4 0 184.92 284.73 89.53 o 18 4 0 31.59 81.33 56.84 o 19 4 0 1206.24 1120.48 278.36 o 20 4 0 547.36 493.82 248.29 o 21 4 0 500.74 375.93 102.00 o 22 4 0 701.14 802.67 143.89 o 23 4 0 1146.89 839.00 211.26 o 24 4 0 398.04 299.57 75.39 o 1 5 0 32463.34 32190.52 357.15 o 2 5 0 81822.02 82320.20 416.98 o 3 5 0 74261.64 74888.55 527.69 o 4 5 0 43379.52 41932.90 320.82 o 5 5 0 23434.89 23574.97 338.10 o 6 5 0 2801.56 2643.15 118.26 o 7 5 0 936.95 926.52 92.57 o 8 5 0 3742.75 3672.85 114.77 o 9 5 0 17566.79 17540.42 221.95 o 10 5 0 19224.20 18668.57 391.85 o 11 5 0 19153.77 20774.60 398.93 o 12 5 0 11061.48 10936.97 227.43 o 13 5 0 5218.78 4724.74 206.64 o 14 5 0 566.14 573.57 116.19 o 15 5 0 772.34 942.87 125.05 o 16 5 0 11350.54 11930.20 250.02 o 17 5 0 10773.48 11681.76 338.49 o 18 5 0 6693.67 7632.47 340.14 o 19 5 0 5963.44 6529.08 432.90 o 20 5 0 1194.39 966.45 187.20 o 21 5 0 15.06 85.09 107.75 o 22 5 0 231.91 310.88 98.22 o 23 5 0 2154.15 1628.94 372.38 o 24 5 0 2027.26 1668.24 447.23 o 0 6 0 22301.27 21891.12 318.16 o 1 6 0 4478.59 4300.85 91.16 o 2 6 0 1552.77 1327.26 127.04 o 3 6 0 640.93 554.56 73.42 o 4 6 0 1120.61 1024.27 108.91 o 5 6 0 1518.34 1555.12 126.11 o 6 6 0 245.76 265.06 47.20 o 7 6 0 5343.22 5434.24 101.68 o 8 6 0 4.93 41.23 74.75 o 9 6 0 615.26 549.58 69.49 o 10 6 0 137.67 107.95 40.86 o 11 6 0 459.68 586.61 94.40 o 12 6 0 245.89 144.19 49.41 o 13 6 0 10.57 217.44 52.47 o 14 6 0 238.13 323.42 74.25 o 15 6 0 2984.92 2523.80 323.54 o 16 6 0 117.03 158.72 58.55 o 17 6 0 18.97 190.95 69.81 o 18 6 0 214.53 265.18 51.99 o 19 6 0 1.63 198.38 100.11 o 20 6 0 116.47 133.77 274.61 o 21 6 0 5.34 167.75 53.28 o 22 6 0 41.95 340.26 121.94 o 23 6 0 2.34 -1.25 135.36 o 1 7 0 9497.59 9112.94 193.75 o 2 7 0 24637.08 25221.81 232.66 o 3 7 0 41697.50 42667.62 505.65 o 4 7 0 14065.17 14610.32 229.39 o 5 7 0 18977.20 17899.24 248.17 o 6 7 0 397.28 456.65 79.85 o 7 7 0 1114.26 1259.68 113.66 o 8 7 0 8582.81 8811.90 187.52 o 9 7 0 17728.85 16722.87 336.69 o 10 7 0 10172.35 11329.36 307.25 o 11 7 0 4016.23 4034.63 241.69 o 12 7 0 11174.92 10870.20 248.30 o 13 7 0 1086.40 1272.89 136.97 o 14 7 0 25.43 69.61 49.37 o 15 7 0 2829.62 3340.14 246.03 o 16 7 0 8372.46 9428.83 397.86 o 17 7 0 6215.46 7031.70 628.71 o 18 7 0 5713.10 6604.94 439.40 o 19 7 0 2399.69 2990.71 310.54 o 20 7 0 812.32 662.43 246.38 o 21 7 0 158.90 405.75 183.07 o 22 7 0 1372.31 1378.81 397.96 o 0 8 0 7048.47 6944.26 145.26 o 1 8 0 11160.10 11395.11 163.17 o 2 8 0 890.52 1062.00 92.18 o 3 8 0 421.97 389.61 67.88 o 4 8 0 1906.18 1922.84 172.48 o 5 8 0 7145.19 7133.20 128.50 o 6 8 0 8658.28 9742.75 178.34 o 7 8 0 13898.28 15233.21 292.51 o 8 8 0 15292.98 15705.67 308.97 o 9 8 0 3336.66 3442.76 363.05 o 10 8 0 451.09 481.45 99.71 o 11 8 0 3453.86 4002.42 431.43 o 12 8 0 3245.14 3306.31 359.59 o 13 8 0 5889.78 5814.03 394.12 o 14 8 0 8418.64 9381.14 281.86 o 15 8 0 326.95 262.11 210.52 o 16 8 0 410.78 485.25 91.61 o 17 8 0 116.15 118.78 58.52 o 18 8 0 407.65 485.47 102.30 o 19 8 0 687.04 406.69 118.83 o 20 8 0 993.56 1077.54 242.02 o 21 8 0 1009.64 620.64 161.55 o 22 8 0 474.89 393.28 205.22 o 1 9 0 301.00 205.38 58.00 o 2 9 0 6462.67 5965.96 202.02 o 3 9 0 4027.61 4295.77 264.29 o 4 9 0 10574.13 10555.77 205.45 o 5 9 0 4847.10 4570.18 304.74 o 6 9 0 4303.43 4314.21 297.37 o 7 9 0 1297.46 1287.46 123.32 o 8 9 0 3664.48 3687.80 313.62 o 9 9 0 6747.34 7714.39 495.76 o 10 9 0 5240.02 5193.51 522.45 o 11 9 0 3604.03 3640.99 260.12 o 12 9 0 2309.05 2609.86 195.54 o 13 9 0 1478.10 1447.46 148.21 o 14 9 0 151.74 209.14 37.41 o 15 9 0 1037.19 913.25 139.00 o 16 9 0 1585.56 1584.99 277.69 o 17 9 0 1199.47 1392.22 300.03 o 18 9 0 535.94 463.45 183.38 o 19 9 0 641.50 678.02 224.86 o 20 9 0 99.11 148.77 107.91 o 21 9 0 37.99 107.29 92.00 o 0 10 0 17922.39 18771.06 510.16 o 1 10 0 6562.68 6356.45 215.61 o 2 10 0 5461.19 6000.65 366.78 o 3 10 0 660.03 703.13 80.64 o 4 10 0 3912.05 4130.06 247.09 o 5 10 0 5698.10 6081.15 366.87 o 6 10 0 11640.38 12113.88 380.11 o 7 10 0 18792.30 20470.53 388.53 o 8 10 0 15590.16 16770.03 274.69 o 9 10 0 5752.56 6071.16 395.44 o 10 10 0 537.69 458.15 83.73 o 11 10 0 501.80 350.37 45.46 o 12 10 0 2798.49 2858.43 223.03 o 13 10 0 4910.83 5798.32 600.77 o 14 10 0 4008.17 3840.78 934.39 o 15 10 0 4029.04 3735.68 833.03 o 16 10 0 777.08 1155.20 195.24 o 17 10 0 80.54 5.93 96.37 o 18 10 0 221.91 227.36 159.06 o 19 10 0 2293.57 1999.14 682.39 o 20 10 0 1426.35 1144.59 444.74 o 1 11 0 72.34 145.73 77.34 o 2 11 0 403.12 312.53 69.49 o 3 11 0 437.89 404.39 79.45 o 4 11 0 602.67 679.57 98.05 o 5 11 0 375.57 211.01 71.33 o 6 11 0 141.63 158.70 53.44 o 7 11 0 95.54 160.98 54.95 o 8 11 0 47.53 84.16 45.46 o 9 11 0 80.52 58.02 23.79 o 10 11 0 1956.37 1960.25 187.21 o 11 11 0 552.75 467.50 80.05 o 12 11 0 338.39 236.83 161.55 o 13 11 0 0.54 49.90 155.00 o 14 11 0 104.10 221.12 87.95 o 15 11 0 116.02 255.12 157.81 o 16 11 0 285.08 339.95 194.61 o 17 11 0 19.25 123.82 143.15 o 18 11 0 10.12 281.00 159.99 o 0 12 0 22538.45 24282.76 356.68 o 1 12 0 15041.13 17378.61 317.51 o 2 12 0 4704.18 5349.66 205.43 o 3 12 0 212.18 237.70 60.59 o 4 12 0 3727.09 3637.29 404.33 o 5 12 0 11147.38 11814.57 342.43 o 6 12 0 11337.26 12577.43 296.32 o 7 12 0 9745.01 11170.69 596.65 o 8 12 0 5728.42 6050.79 224.73 o 9 12 0 2530.17 2234.11 278.62 o 10 12 0 1916.05 1791.43 406.07 o 11 12 0 45.37 99.80 143.46 o 12 12 0 1616.19 1742.15 517.41 o 13 12 0 3245.71 3525.47 919.73 o 14 12 0 4672.10 4456.74 1073.48 o 15 12 0 5085.06 4053.17 1141.16 o 16 12 0 1641.95 1405.32 659.00 o 17 12 0 10.30 237.96 154.69 o 1 13 0 270.14 239.71 53.39 o 2 13 0 331.93 283.96 56.37 o 3 13 0 668.96 500.45 156.22 o 4 13 0 950.02 853.09 149.63 o 5 13 0 2781.69 2346.71 330.57 o 6 13 0 1688.34 1537.80 305.36 o 7 13 0 815.82 620.39 132.85 o 8 13 0 171.39 197.74 68.41 o 9 13 0 673.56 996.45 256.68 o 10 13 0 482.60 614.71 231.41 o 11 13 0 1016.33 993.64 220.19 o 12 13 0 627.26 466.26 189.31 o 13 13 0 174.15 404.51 202.41 o 14 13 0 19.66 237.65 166.85 o 15 13 0 99.88 283.19 184.94 o 0 14 0 5367.11 4049.57 599.91 o 1 14 0 2810.80 2240.37 351.39 o 2 14 0 1308.48 1450.02 161.81 o 3 14 0 32.54 142.27 78.54 o 4 14 0 810.90 735.14 116.14 o 5 14 0 2465.24 2176.08 398.11 o 6 14 0 3827.71 2945.69 768.16 o 7 14 0 4981.81 3858.56 943.74 o 8 14 0 2368.54 2279.83 319.05 o 9 14 0 845.19 656.82 195.55 o 10 14 0 30.57 43.04 106.04 o 11 14 0 572.26 624.38 234.53 o 12 14 0 1298.55 1154.57 207.71 o 13 14 0 2584.92 1957.66 658.37 o 1 15 0 637.01 441.65 137.85 o 2 15 0 887.52 728.39 130.23 o 3 15 0 1593.31 1343.50 217.05 o 4 15 0 1432.82 1397.21 250.44 o 5 15 0 2159.43 1990.09 285.06 o 6 15 0 1328.36 907.25 198.98 o 7 15 0 3.36 43.97 118.51 o 8 15 0 667.13 360.53 135.36 o 9 15 0 2609.58 2307.90 533.00 o 10 15 0 2894.66 2823.12 477.17 o 0 16 0 974.02 689.25 164.67 o 1 16 0 465.13 289.42 143.15 o 2 16 0 248.73 264.47 122.57 o 3 16 0 281.49 274.14 129.12 o 4 16 0 13.12 167.17 121.32 o 5 16 0 153.99 198.67 133.48 o 6 16 0 609.67 344.63 128.81 o -25 1 1 2588.48 2002.18 449.66 o -24 1 1 2757.47 2205.12 430.59 o -23 1 1 2753.12 2390.13 459.67 o -22 1 1 820.31 950.96 296.03 o -21 1 1 26.08 137.69 126.93 o -20 1 1 2729.18 3081.52 463.12 o -19 1 1 5687.34 6165.50 436.45 o -18 1 1 13181.50 14282.59 355.47 o -17 1 1 10288.34 10193.66 480.74 o -16 1 1 2461.28 2593.01 327.58 o -15 1 1 1062.37 1001.66 112.21 o -14 1 1 1143.79 1198.77 157.19 o -13 1 1 9535.91 9838.48 186.45 o -12 1 1 21807.90 21595.76 300.07 o -11 1 1 50489.16 53769.89 448.38 o -10 1 1 24943.60 23966.10 273.34 o -9 1 1 26981.04 27332.53 293.84 o -8 1 1 8516.24 8066.23 138.84 o -7 1 1 1328.86 1489.17 137.92 o -6 1 1 11516.53 10649.58 173.07 o -5 1 1 70267.84 67954.12 481.76 o -4 1 1 24134.01 25505.82 834.59 o 2 1 1 35354.01 32439.39 289.23 o 3 1 1 58936.23 59576.27 282.11 o 4 1 1 30458.07 28761.25 317.12 o 5 1 1 58690.42 58583.75 300.67 o 6 1 1 1216.66 1398.35 133.21 o 7 1 1 3156.73 2832.86 144.59 o 8 1 1 17534.45 17566.27 301.20 o 9 1 1 15983.00 15296.77 160.90 o 10 1 1 24779.85 24358.42 263.61 o 11 1 1 21870.53 22095.00 312.08 o 12 1 1 20815.67 21296.54 325.15 o 13 1 1 11582.25 12263.88 166.04 o 14 1 1 812.17 839.12 109.18 o 15 1 1 3637.00 3544.91 349.37 o 16 1 1 6981.40 6901.61 440.39 o 17 1 1 19011.72 20143.11 303.65 o 18 1 1 11178.80 11095.95 254.94 o 19 1 1 2732.97 2984.61 299.16 o 20 1 1 101.52 135.19 67.08 o 21 1 1 1185.65 1171.99 282.94 o 22 1 1 4483.37 4157.79 445.85 o 23 1 1 3091.15 3355.90 260.96 o 24 1 1 3056.16 2199.16 467.48 o 25 1 1 1861.76 1422.44 315.53 o -25 2 1 3.31 104.57 167.32 o -24 2 1 548.84 601.07 123.65 o -23 2 1 1055.57 996.79 136.87 o -22 2 1 548.18 702.35 104.64 o -21 2 1 506.99 745.69 163.14 o -20 2 1 239.25 408.07 124.49 o -19 2 1 105.71 182.19 62.90 o -18 2 1 430.00 428.55 102.16 o -17 2 1 455.76 323.08 60.24 o -16 2 1 677.22 778.45 125.50 o -15 2 1 1467.41 1651.07 306.29 o -14 2 1 8283.00 8665.37 210.77 o -13 2 1 7766.78 7264.40 204.73 o -12 2 1 4754.75 4884.58 183.83 o -11 2 1 5.75 104.25 80.85 o -10 2 1 1092.79 1147.08 113.91 o -9 2 1 21665.51 21498.35 261.82 o -8 2 1 47365.39 48814.41 384.16 o -7 2 1 26689.39 25432.25 463.93 o -6 2 1 20425.36 19443.49 223.24 o -5 2 1 7721.29 7025.31 245.29 o -4 2 1 55.12 215.43 57.28 o -3 2 1 5115.45 4901.28 227.82 o -2 2 1 17703.86 17351.77 206.85 o -1 2 1 17571.38 15190.09 178.84 o 0 2 1 2073.39 1552.18 56.61 o 1 2 1 24455.28 23233.92 211.93 o 2 2 1 23030.21 22553.18 513.66 o 3 2 1 3134.37 3041.04 145.18 o 4 2 1 1984.06 1659.06 118.98 o 5 2 1 10000.73 9372.41 132.26 o 6 2 1 16970.85 16408.10 208.13 o 7 2 1 28782.93 28843.92 290.69 o 8 2 1 39979.99 40071.70 315.01 o 9 2 1 2426.22 2437.01 120.46 o 10 2 1 1382.93 1775.18 173.42 o 11 2 1 8231.52 8170.53 202.95 o 12 2 1 5075.40 4874.62 181.23 o 13 2 1 8571.05 8597.04 195.50 o 14 2 1 3108.28 3381.51 275.72 o 15 2 1 149.89 248.70 58.28 o 16 2 1 737.45 735.77 183.62 o 17 2 1 49.51 55.25 54.58 o 18 2 1 400.19 357.88 94.69 o 19 2 1 1766.21 1618.94 383.73 o 20 2 1 1159.37 1099.18 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