#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233223.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_2233223_Fobs loop_ _publ_author_name 'Wang, Qing' 'Fu, Zhong-Ye' 'Yu, Liang-Min' _publ_section_title ; {N-[1-(1H-Benzimidazol-2-yl)ethylidene-\kN^3^]-3-(1H-imidazol-1-yl)propan-1-amine-\kN}dibromidomercury(II) ; _journal_coeditor_code KP2360 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m44 _journal_volume 68 _journal_year 2012 _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 100.844 _cell_angle_gamma 90.000 _cell_length_a 10.3054 _cell_length_b 10.6680 _cell_length_c 16.6030 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file kp2360Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.66 _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 2 0 0 130148.02 124189.34 1091.25 o 3 0 0 48090.98 48095.32 548.32 o 4 0 0 2955.36 2716.10 143.88 o 5 0 0 80699.65 81181.30 920.34 o 6 0 0 385.13 345.60 240.20 o 7 0 0 8568.97 8674.72 719.65 o 8 0 0 1039.68 703.13 684.77 o 9 0 0 364.97 211.86 892.22 o 10 0 0 8776.61 9905.47 1105.54 o 11 0 0 7822.53 8853.16 1087.55 o 12 0 0 5058.06 4672.58 1513.10 o 1 1 0 70519.58 71784.73 526.52 o 2 1 0 137.91 182.19 55.76 o 3 1 0 5190.67 5365.63 125.42 o 4 1 0 61851.91 63053.85 543.48 o 5 1 0 8946.65 8823.73 494.39 o 6 1 0 62881.25 63199.45 725.36 o 7 1 0 1478.46 1533.04 285.96 o 8 1 0 6513.89 6588.66 403.55 o 9 1 0 5793.14 6045.96 455.85 o 10 1 0 10260.34 9802.75 766.89 o 11 1 0 13372.32 12596.45 1258.29 o 12 1 0 1045.15 508.90 1361.09 o 0 2 0 52252.03 50369.63 643.65 o 1 2 0 85.61 61.68 119.33 o 2 2 0 2569.09 2650.70 114.08 o 3 2 0 401.26 359.86 93.61 o 4 2 0 7325.75 7303.88 205.98 o 5 2 0 47226.63 49088.18 687.89 o 6 2 0 11922.39 12350.37 377.74 o 7 2 0 28024.77 28009.90 795.52 o 8 2 0 1069.96 1134.73 425.36 o 9 2 0 7511.76 7112.98 562.58 o 10 2 0 13254.92 14837.66 760.71 o 11 2 0 2783.19 3146.27 1075.07 o 12 2 0 5248.30 4905.74 1299.04 o 2 3 0 24017.14 24314.70 405.72 o 3 3 0 524.12 566.49 114.15 o 4 3 0 18253.06 18131.35 414.59 o 5 3 0 2.00 -36.72 153.11 o 6 3 0 4227.27 4256.50 244.37 o 7 3 0 2.60 166.22 210.54 o 8 3 0 462.77 418.77 417.16 o 9 3 0 781.84 552.37 481.27 o 10 3 0 985.92 931.29 642.10 o 11 3 0 1466.36 1502.22 680.27 o 12 3 0 1003.77 882.31 1582.86 o 0 4 0 6017.93 6289.13 247.66 o 1 4 0 6.68 80.38 158.48 o 2 4 0 153.75 165.00 126.34 o 3 4 0 3856.04 3309.66 267.67 o 4 4 0 1188.41 998.22 177.35 o 5 4 0 3343.41 3275.54 186.56 o 6 4 0 398.33 304.24 190.72 o 7 4 0 1943.20 1765.70 244.60 o 8 4 0 308.19 180.02 278.64 o 9 4 0 85.88 299.09 499.38 o 10 4 0 6.34 477.79 622.03 o 11 4 0 1687.42 1192.99 814.11 o 12 4 0 20.85 244.35 973.06 o 1 5 0 9779.93 9454.21 287.48 o 2 5 0 2106.48 2121.13 212.59 o 3 5 0 6983.21 7363.56 375.61 o 4 5 0 7237.26 7268.83 483.56 o 5 5 0 845.11 762.91 230.08 o 6 5 0 361.48 308.23 199.65 o 7 5 0 639.64 615.73 262.42 o 8 5 0 25.79 29.85 303.70 o 9 5 0 167.32 24.55 141.45 o 10 5 0 140.39 118.05 717.58 o 11 5 0 7.60 -47.64 526.58 o 12 5 0 76.74 -21.42 372.77 o 1 6 0 22.28 25.36 144.52 o 2 6 0 6747.69 6465.41 222.12 o 3 6 0 1770.48 1736.24 299.43 o 4 6 0 246.14 361.41 288.60 o 5 6 0 13554.10 13363.68 422.52 o 6 6 0 208.97 267.67 283.78 o 7 6 0 8001.86 7837.31 361.07 o 8 6 0 708.44 476.32 529.87 o 9 6 0 821.10 860.31 609.63 o 10 6 0 2186.55 1690.82 683.85 o 11 6 0 677.57 986.75 842.66 o 1 7 0 13511.90 13813.65 890.75 o 2 7 0 239.14 256.28 208.06 o 3 7 0 6676.21 6847.83 295.66 o 4 7 0 10694.94 10330.68 773.07 o 5 7 0 9570.83 8872.80 480.38 o 6 7 0 24991.18 25518.36 613.16 o 7 7 0 551.24 537.09 341.92 o 8 7 0 6228.37 5585.05 524.21 o 9 7 0 6190.92 6056.60 675.52 o 10 7 0 1630.68 1347.88 813.93 o 11 7 0 7445.86 7559.71 977.43 o 0 8 0 30803.23 29913.94 1132.35 o 1 8 0 112.96 251.79 326.82 o 2 8 0 12998.87 13913.70 423.95 o 3 8 0 3823.95 4065.69 340.38 o 4 8 0 5996.94 6028.14 332.21 o 5 8 0 28995.45 28587.22 828.94 o 6 8 0 1692.44 1635.47 483.99 o 7 8 0 9977.04 10087.32 539.11 o 8 8 0 781.97 942.80 613.47 o 9 8 0 2322.56 2105.62 771.49 o 10 8 0 4786.42 4738.78 861.95 o 1 9 0 40255.68 42161.73 1802.43 o 2 9 0 5744.53 6151.64 540.91 o 3 9 0 1579.48 1208.75 333.62 o 4 9 0 16855.64 17865.21 551.64 o 5 9 0 787.46 686.49 428.39 o 6 9 0 13976.43 15092.46 1071.76 o 7 9 0 34.78 120.13 623.47 o 8 9 0 839.91 1088.74 737.82 o 9 9 0 2403.02 1790.88 822.22 o 0 10 0 15530.16 15578.22 956.47 o 1 10 0 299.52 134.26 415.07 o 2 10 0 4468.02 5241.37 357.85 o 3 10 0 1091.59 1225.71 405.18 o 4 10 0 1927.85 1652.17 450.99 o 5 10 0 14436.78 14734.21 798.23 o 6 10 0 748.75 654.07 818.97 o 7 10 0 3050.42 2888.68 636.15 o 8 10 0 562.62 513.44 849.60 o 1 11 0 1885.98 1232.35 584.55 o 2 11 0 1608.40 1965.79 434.02 o 3 11 0 237.10 96.44 498.78 o 4 11 0 1470.83 1510.54 791.83 o 5 11 0 4095.27 3617.83 875.61 o 6 11 0 10460.77 9294.24 944.54 o 7 11 0 331.95 434.33 744.86 o 0 12 0 5885.51 6165.49 1011.92 o 1 12 0 162.10 76.74 410.84 o 2 12 0 458.70 519.45 543.66 o 3 12 0 885.82 874.55 831.92 o 4 12 0 2.50 -151.41 846.54 o 5 12 0 2090.34 1663.34 932.84 o 6 12 0 49.74 -319.62 849.94 o 1 13 0 311.20 465.17 686.66 o 2 13 0 58.67 102.93 703.91 o 3 13 0 123.13 252.95 906.38 o -12 1 1 184.75 202.68 1470.14 o -11 1 1 18.38 20.93 1156.95 o -10 1 1 394.76 396.17 988.78 o -9 1 1 17.60 -34.32 237.30 o -8 1 1 46.00 275.48 435.75 o -7 1 1 2164.25 2190.07 281.20 o -6 1 1 6373.95 5827.27 272.42 o -5 1 1 11757.15 11110.16 361.66 o -4 1 1 3016.56 2538.07 127.49 o -3 1 1 11429.70 11295.53 207.12 o -2 1 1 74182.23 74181.71 500.36 o -1 1 1 21.35 12.12 69.03 o 1 1 1 5556.32 6088.02 249.31 o 2 1 1 502.68 553.10 57.57 o 3 1 1 29850.08 30289.81 244.08 o 4 1 1 1711.09 1832.06 90.04 o 5 1 1 2292.02 2404.79 181.92 o 6 1 1 1470.56 1569.86 291.85 o 7 1 1 9.43 118.94 391.52 o 8 1 1 248.80 209.66 299.50 o 9 1 1 1537.27 1434.88 694.69 o 10 1 1 557.87 677.13 827.41 o 11 1 1 608.68 1291.33 1364.76 o 12 1 1 1542.17 2227.24 1541.01 o -12 2 1 1201.97 1040.19 1431.59 o -11 2 1 2401.92 2058.09 648.00 o -10 2 1 4973.15 4918.04 555.51 o -9 2 1 135.16 127.49 462.09 o -8 2 1 36309.38 38529.75 1043.86 o -7 2 1 1541.38 1505.21 329.29 o -6 2 1 15966.96 15979.06 735.81 o -5 2 1 6294.12 6469.55 380.94 o -4 2 1 112.82 189.22 98.49 o -3 2 1 30419.82 30506.41 372.03 o -2 2 1 1392.85 1444.88 69.16 o -1 2 1 42996.49 43538.09 654.66 o 0 2 1 2375.38 2592.26 113.12 o 1 2 1 22635.00 23094.70 325.35 o 2 2 1 54663.79 55965.98 512.08 o 3 2 1 12097.97 11949.86 214.19 o 4 2 1 25613.46 27792.89 502.72 o 5 2 1 1076.56 783.57 169.17 o 6 2 1 7682.09 7464.44 376.61 o 7 2 1 6008.09 5969.10 298.71 o 8 2 1 9400.34 8903.00 867.07 o 9 2 1 6056.45 5644.88 520.43 o 10 2 1 97.23 360.19 1041.66 o 11 2 1 459.08 -12.48 174.77 o 12 2 1 790.71 1105.91 1466.10 o -12 3 1 8778.09 7615.56 1419.29 o -11 3 1 1702.06 1055.58 661.84 o -10 3 1 932.11 890.46 573.64 o -9 3 1 27063.32 27728.13 932.42 o -8 3 1 1855.04 1677.64 419.19 o -7 3 1 33156.28 32633.26 743.73 o -6 3 1 3410.35 3617.48 216.33 o -5 3 1 629.99 519.05 141.01 o -4 3 1 55664.83 57049.26 601.75 o -3 3 1 1.93 78.54 88.49 o -2 3 1 118448.52 116607.81 941.05 o -1 3 1 6908.13 6973.02 270.24 o 0 3 1 1731.86 1507.93 88.86 o 1 3 1 5056.15 5931.63 197.50 o 2 3 1 31981.22 33359.73 625.51 o 3 3 1 34179.38 34261.40 555.78 o 4 3 1 35348.05 36337.30 527.21 o 5 3 1 26859.91 28293.71 513.15 o 6 3 1 1752.44 1779.36 208.94 o 7 3 1 21411.50 21934.15 519.22 o 8 3 1 20233.72 20627.14 755.18 o 9 3 1 10540.75 10627.58 1152.36 o 10 3 1 8291.59 8131.18 638.75 o 11 3 1 863.03 846.32 698.74 o 12 3 1 3155.76 3083.85 1718.72 o -12 4 1 1573.37 1192.98 863.69 o -11 4 1 1147.40 1481.67 763.63 o -10 4 1 1880.60 2076.21 575.20 o -9 4 1 1.57 59.70 536.72 o -8 4 1 28638.05 29277.50 986.40 o -7 4 1 291.56 227.50 197.10 o -6 4 1 24733.57 25539.89 610.89 o -5 4 1 1535.04 1628.84 138.81 o -4 4 1 11825.12 10926.56 457.49 o -3 4 1 96571.80 96128.35 1078.74 o -2 4 1 10038.89 10194.64 500.27 o -1 4 1 93223.92 93257.00 1549.87 o 0 4 1 9233.12 10021.81 239.91 o 1 4 1 19832.60 20105.68 342.21 o 2 4 1 105794.20 103888.09 1179.34 o 3 4 1 11711.27 12271.87 329.48 o 4 4 1 40311.66 41944.25 680.63 o 5 4 1 304.96 283.19 186.67 o 6 4 1 3050.74 3066.57 244.66 o 7 4 1 14046.90 14003.43 433.90 o 8 4 1 14632.16 14341.23 463.73 o 9 4 1 9539.56 8779.38 595.11 o 10 4 1 2375.40 2199.83 609.62 o 11 4 1 2333.86 2525.49 762.95 o 12 4 1 413.35 633.73 1632.06 o -12 5 1 5319.97 5822.13 881.73 o -11 5 1 1016.07 1003.19 814.72 o -10 5 1 270.92 273.79 663.95 o -9 5 1 12636.97 12168.92 681.14 o -8 5 1 154.56 -21.76 422.25 o -7 5 1 36803.33 36877.71 881.03 o -6 5 1 191.89 81.67 214.47 o -5 5 1 12179.86 11890.96 411.89 o -4 5 1 18293.85 18502.03 1308.40 o -3 5 1 10121.20 9893.66 313.06 o -2 5 1 111520.63 111759.69 1122.33 o -1 5 1 783.04 341.67 177.78 o 0 5 1 26041.59 27318.12 562.73 o 1 5 1 44378.45 43031.61 685.67 o 2 5 1 7640.06 7750.57 295.74 o 3 5 1 116504.93 118778.97 1526.69 o 4 5 1 1688.16 1649.69 398.74 o 5 5 1 10841.54 10690.48 317.61 o 6 5 1 2944.27 3071.31 234.34 o 7 5 1 3403.57 3557.88 278.22 o 8 5 1 6842.06 6484.90 343.07 o 9 5 1 6183.51 6329.58 591.16 o 10 5 1 1311.75 1361.36 686.24 o 11 5 1 26.80 226.76 848.69 o -11 6 1 3953.08 3079.16 822.15 o -10 6 1 3407.45 2558.10 663.10 o -9 6 1 361.81 513.00 574.16 o -8 6 1 24543.36 25773.54 897.00 o -7 6 1 3865.54 3650.08 257.98 o -6 6 1 7771.73 7815.27 373.41 o -5 6 1 6339.73 6154.67 287.69 o -4 6 1 43.61 151.60 257.09 o -3 6 1 45746.84 47004.34 1957.19 o -2 6 1 103.35 166.66 235.77 o -1 6 1 9228.04 9852.44 386.65 o 0 6 1 3972.90 3577.32 364.97 o 1 6 1 2024.39 1487.76 219.16 o 2 6 1 2733.61 2378.25 169.98 o 3 6 1 39340.64 39634.57 731.64 o 4 6 1 17195.03 16345.12 547.73 o 5 6 1 6168.33 4896.23 320.72 o 6 6 1 7389.76 7135.20 359.13 o 7 6 1 8841.83 9383.33 401.66 o 8 6 1 12430.18 12935.94 469.92 o 9 6 1 13096.44 13148.17 1375.23 o 10 6 1 548.44 704.32 707.56 o 11 6 1 2548.98 1897.43 848.94 o -11 7 1 90.98 217.30 707.74 o -10 7 1 391.93 581.61 778.37 o -9 7 1 3300.55 2883.42 699.57 o -8 7 1 35.31 266.59 867.05 o -7 7 1 9112.83 8634.22 586.48 o -6 7 1 680.82 799.91 385.87 o -5 7 1 34.71 77.29 366.45 o -4 7 1 5912.59 5830.43 340.90 o -3 7 1 183.64 301.46 213.67 o -2 7 1 15093.46 15218.99 529.46 o -1 7 1 1460.48 878.76 277.80 o 0 7 1 2126.03 1651.16 350.28 o 1 7 1 5506.01 5506.35 412.53 o 2 7 1 5039.56 4902.81 266.08 o 3 7 1 15998.96 16000.76 439.96 o 4 7 1 3223.03 3386.82 331.32 o 5 7 1 905.86 615.17 438.15 o 6 7 1 1459.60 1200.48 364.26 o 7 7 1 3842.02 3802.98 327.41 o 8 7 1 7913.11 6979.21 747.74 o 9 7 1 2962.22 3270.24 696.08 o 10 7 1 1133.30 791.57 829.71 o -10 8 1 18.57 -44.52 277.95 o -9 8 1 209.99 305.28 753.05 o -8 8 1 353.10 15.04 107.58 o -7 8 1 1361.52 903.48 582.03 o -6 8 1 684.83 838.25 759.67 o -5 8 1 3105.91 2882.59 450.76 o -4 8 1 3995.74 3715.44 301.22 o -3 8 1 6890.55 6675.07 306.11 o -2 8 1 1920.18 1241.82 337.55 o -1 8 1 5383.00 5076.54 352.49 o 0 8 1 2008.67 2162.31 328.66 o 1 8 1 59.17 28.33 171.71 o 2 8 1 16878.87 17189.48 707.69 o 3 8 1 54.73 116.74 309.89 o 4 8 1 4446.58 3906.64 329.90 o 5 8 1 1952.02 1619.08 510.79 o 6 8 1 1995.18 1950.41 394.47 o 7 8 1 152.98 133.56 541.88 o 8 8 1 2.22 144.98 616.29 o 9 8 1 685.85 475.74 808.65 o 10 8 1 454.44 897.94 880.91 o -9 9 1 184.47 268.92 842.58 o -8 9 1 311.33 249.92 693.06 o -7 9 1 5.25 24.99 765.52 o -6 9 1 2.93 55.44 547.45 o -5 9 1 245.11 240.50 451.10 o -4 9 1 272.83 203.31 329.66 o -3 9 1 140.85 57.17 236.53 o -2 9 1 229.53 146.52 299.90 o -1 9 1 151.01 186.89 495.68 o 0 9 1 1310.63 1084.49 416.58 o 1 9 1 1241.29 990.29 420.06 o 2 9 1 5.05 -0.17 40.81 o 3 9 1 1023.11 965.37 321.96 o 4 9 1 813.31 773.02 365.93 o 5 9 1 1091.72 1006.48 465.54 o 6 9 1 204.67 187.26 796.76 o 7 9 1 6.46 -31.23 921.81 o 8 9 1 39.42 232.60 943.12 o 9 9 1 4.54 -44.64 458.22 o -8 10 1 506.47 600.34 812.62 o -7 10 1 389.84 821.49 811.13 o -6 10 1 2947.99 2016.25 717.37 o -5 10 1 192.69 504.74 634.67 o -4 10 1 6046.70 5772.72 441.48 o -3 10 1 4551.77 4629.32 370.31 o -2 10 1 727.13 838.92 363.06 o -1 10 1 6079.64 6034.78 695.05 o 0 10 1 3598.51 3197.40 486.37 o 1 10 1 1827.10 1716.94 341.37 o 2 10 1 6210.54 5260.87 389.77 o 3 10 1 27.34 -33.16 380.52 o 4 10 1 1377.66 1405.79 425.90 o 5 10 1 116.52 120.27 724.11 o 6 10 1 73.91 184.45 838.58 o 7 10 1 140.98 33.71 183.14 o 8 10 1 139.77 -213.62 750.39 o -7 11 1 5294.71 4578.53 941.62 o -6 11 1 2745.82 1892.10 939.77 o -5 11 1 620.17 593.84 753.91 o -4 11 1 5372.70 4839.61 657.77 o -3 11 1 14.66 119.10 526.55 o -2 11 1 4568.85 4759.87 504.22 o -1 11 1 212.90 199.19 550.55 o 0 11 1 2942.24 3041.01 585.27 o 1 11 1 525.42 629.33 437.74 o 2 11 1 2308.80 2471.93 431.85 o 3 11 1 3022.16 2993.89 513.33 o 4 11 1 2151.98 2129.95 809.95 o 5 11 1 2994.84 3643.34 881.17 o 6 11 1 27.51 55.46 942.60 o 7 11 1 3225.51 2996.36 751.86 o -6 12 1 2123.71 2408.99 1428.29 o -5 12 1 1439.94 1303.81 1198.07 o -4 12 1 85.79 13.22 856.60 o -3 12 1 6647.13 4957.87 1001.27 o -2 12 1 26.87 72.27 447.15 o -1 12 1 3306.80 2515.31 660.64 o 0 12 1 38.41 -51.71 297.98 o 1 12 1 1581.84 1360.50 534.12 o 2 12 1 2555.89 2623.53 547.22 o 3 12 1 3555.04 4114.49 1109.03 o 4 12 1 6916.45 6268.72 900.50 o 5 12 1 143.76 -43.57 922.75 o -3 13 1 1470.60 1179.71 1093.06 o -2 13 1 9860.44 9404.32 1168.15 o -1 13 1 1.42 174.49 656.92 o 0 13 1 3425.18 3922.27 633.47 o 1 13 1 4331.61 4980.96 668.51 o 2 13 1 661.82 340.71 812.09 o 3 13 1 6083.80 6389.99 907.53 o -12 0 2 11.41 -108.31 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