#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209647.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_2209647_Fobs loop_ _publ_author_name 'Flower, Kevin R.' 'Pritchard, Robin G.' _publ_section_title ; Bis[2-(2-methylphenylimino)phenyl]mercury(II) ; _journal_coeditor_code SG2029 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1467 _journal_page_last m1468 _journal_volume 62 _journal_year 2006 _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 97.673 _cell_angle_gamma 90.000 _cell_length_a 11.9925 _cell_length_b 11.3864 _cell_length_c 16.6542 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7733 _[local]_cod_data_source_file sg2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' krf2c in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.55 _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 90433.69 75195.21 4478.71 o 4 0 0 60962.25 53234.61 1769.54 o 5 0 0 47572.06 43176.25 1446.75 o 6 0 0 73547.20 70026.47 2291.98 o 7 0 0 29560.84 28518.52 1327.24 o 8 0 0 17244.32 16567.56 661.76 o 9 0 0 5001.35 3902.02 574.26 o 10 0 0 7985.52 9589.43 921.11 o 11 0 0 4606.46 4901.04 809.48 o 12 0 0 1819.65 1667.25 437.32 o 13 0 0 980.61 403.60 431.16 o 14 0 0 655.90 352.75 602.62 o 15 0 0 17.21 1601.80 911.12 o 2 1 0 3340.83 2853.65 108.73 o 3 1 0 1851.40 1683.34 146.65 o 4 1 0 983.40 886.13 135.86 o 5 1 0 2357.89 2042.36 123.04 o 6 1 0 399.44 390.54 116.98 o 7 1 0 1535.14 1836.79 186.35 o 8 1 0 3475.12 3793.80 237.93 o 9 1 0 2588.95 2512.50 299.38 o 10 1 0 1259.12 2111.64 240.52 o 11 1 0 5179.82 5275.87 336.42 o 12 1 0 3084.11 3522.64 336.38 o 13 1 0 2408.41 2133.27 685.59 o 14 1 0 1859.80 1930.78 764.54 o 15 1 0 1522.22 -14.70 705.65 o 0 2 0 14097.71 13521.75 391.52 o 1 2 0 12662.30 12341.29 460.27 o 2 2 0 10774.45 10295.57 228.19 o 3 2 0 12331.50 11246.80 302.58 o 4 2 0 10175.92 9130.78 261.00 o 5 2 0 8799.85 8185.05 262.94 o 6 2 0 4349.26 4213.81 195.85 o 7 2 0 1879.37 1739.07 192.45 o 8 2 0 3225.10 2956.14 194.88 o 9 2 0 2326.52 2423.82 206.31 o 10 2 0 707.45 1029.51 167.53 o 11 2 0 2123.22 2311.58 268.70 o 12 2 0 898.93 868.56 271.87 o 13 2 0 647.22 429.79 1190.54 o 14 2 0 229.25 440.89 661.33 o 15 2 0 31.12 -837.64 837.64 o 1 3 0 1160.07 1226.68 40.23 o 2 3 0 1989.13 2096.60 70.81 o 3 3 0 2647.89 2426.40 117.79 o 4 3 0 9126.98 8991.22 379.78 o 5 3 0 8954.97 8198.35 351.59 o 6 3 0 7154.63 6456.89 277.52 o 7 3 0 7392.37 7099.48 451.21 o 8 3 0 9536.67 9578.24 328.14 o 9 3 0 10019.77 9821.76 401.29 o 10 3 0 8893.05 9723.39 568.08 o 11 3 0 10706.13 11121.89 836.45 o 12 3 0 9007.08 8772.40 554.63 o 13 3 0 6326.74 6125.72 630.91 o 14 3 0 5000.35 5326.80 1044.76 o 15 3 0 4240.71 3530.68 1029.78 o 0 4 0 8021.44 7584.66 221.90 o 1 4 0 20583.92 19694.88 545.04 o 2 4 0 24380.71 23004.26 590.93 o 3 4 0 23133.28 21434.08 904.75 o 4 4 0 15685.83 15206.10 604.70 o 5 4 0 3460.34 3218.48 134.11 o 6 4 0 9800.98 9423.03 313.92 o 7 4 0 6139.64 6158.90 238.20 o 8 4 0 4414.05 4562.48 252.85 o 9 4 0 2032.31 2319.51 197.84 o 10 4 0 1542.84 2055.50 386.24 o 11 4 0 80.39 301.71 206.57 o 12 4 0 679.50 845.60 654.07 o 13 4 0 71.98 -955.22 955.22 o 14 4 0 116.43 2042.72 955.23 o 1 5 0 8759.49 8981.83 186.83 o 2 5 0 1023.01 1016.69 68.83 o 3 5 0 2042.24 2139.39 126.26 o 4 5 0 535.20 543.89 54.48 o 5 5 0 1510.24 1126.45 569.87 o 6 5 0 1605.65 1469.94 121.72 o 7 5 0 4275.99 4147.49 186.75 o 8 5 0 3943.04 4124.04 208.18 o 9 5 0 1255.49 1054.65 266.37 o 10 5 0 499.78 576.82 142.55 o 11 5 0 1167.68 808.38 235.39 o 12 5 0 1177.94 3719.18 1043.72 o 13 5 0 1415.28 573.34 735.05 o 14 5 0 559.48 1117.01 808.36 o 0 6 0 52957.38 51712.89 1325.30 o 1 6 0 47852.23 46609.42 693.95 o 2 6 0 44038.57 43612.75 1253.79 o 3 6 0 35311.37 32970.77 832.47 o 4 6 0 31415.36 30133.41 827.04 o 5 6 0 28816.43 27530.04 908.99 o 6 6 0 22772.74 22374.03 871.35 o 7 6 0 20789.73 14090.96 5979.28 o 8 6 0 14665.21 8321.56 5364.29 o 9 6 0 6179.17 6401.84 384.71 o 10 6 0 6196.71 5998.37 371.82 o 11 6 0 4549.36 4862.02 662.18 o 12 6 0 1563.60 2955.06 823.30 o 13 6 0 417.02 -778.94 778.94 o 14 6 0 369.43 3439.04 1337.40 o 1 7 0 137.87 128.88 43.39 o 2 7 0 102.88 87.84 80.51 o 3 7 0 1014.15 988.54 163.69 o 4 7 0 2563.34 2661.04 190.56 o 5 7 0 2726.66 2493.96 384.48 o 6 7 0 4030.61 3638.83 203.85 o 7 7 0 2551.86 2804.91 252.64 o 8 7 0 1345.92 1289.56 148.35 o 9 7 0 4625.81 3679.23 573.96 o 10 7 0 3511.12 884.61 1132.73 o 11 7 0 3939.31 3501.41 809.15 o 12 7 0 3225.55 4250.67 897.20 o 13 7 0 1723.08 1763.41 382.63 o 0 8 0 4072.00 3900.77 233.36 o 1 8 0 4840.61 5246.41 180.66 o 2 8 0 1683.98 1621.61 105.16 o 3 8 0 7012.15 7160.27 264.42 o 4 8 0 2296.32 2207.83 200.43 o 5 8 0 2664.62 2863.35 382.46 o 6 8 0 1129.96 831.74 303.37 o 7 8 0 4453.44 3796.34 441.71 o 8 8 0 887.46 514.48 396.89 o 9 8 0 784.83 679.03 229.34 o 10 8 0 772.24 661.20 881.92 o 11 8 0 399.62 -44.09 705.45 o 12 8 0 30.73 955.21 720.08 o 1 9 0 499.25 469.13 72.84 o 2 9 0 96.35 103.48 131.51 o 3 9 0 1131.62 1382.46 162.99 o 4 9 0 6051.32 5587.18 302.96 o 5 9 0 2747.92 2617.02 207.24 o 6 9 0 2042.91 1688.18 285.02 o 7 9 0 2370.77 2352.48 477.96 o 8 9 0 3742.65 4148.76 691.46 o 9 9 0 4479.43 4149.44 882.86 o 10 9 0 6089.67 6403.21 927.36 o 11 9 0 4032.57 3829.46 992.99 o 12 9 0 3498.24 3448.59 720.86 o 0 10 0 11683.54 12709.29 619.71 o 1 10 0 7989.93 8648.91 342.44 o 2 10 0 7988.42 8525.42 378.32 o 3 10 0 7409.89 7395.62 211.88 o 4 10 0 5184.34 4738.93 478.41 o 5 10 0 3237.24 3612.49 367.76 o 6 10 0 1933.36 2132.16 316.99 o 7 10 0 2459.67 1924.03 485.30 o 8 10 0 2511.35 2276.35 457.54 o 9 10 0 2045.64 1849.62 801.35 o 10 10 0 936.93 1378.35 749.65 o 11 10 0 386.40 232.99 1285.97 o 1 11 0 0.97 85.34 117.33 o 2 11 0 30.39 30.45 91.21 o 3 11 0 4.83 21.22 175.11 o 4 11 0 214.66 186.47 354.40 o 5 11 0 342.51 403.50 330.68 o 6 11 0 772.92 469.04 536.50 o 7 11 0 318.14 435.18 373.68 o 8 11 0 237.92 970.47 592.06 o 9 11 0 545.06 783.62 524.75 o 10 11 0 412.40 -5.59 469.63 o 0 12 0 11328.92 8242.32 973.15 o 1 12 0 13151.56 13824.71 640.93 o 2 12 0 10776.57 11391.57 487.05 o 3 12 0 11510.17 12680.39 729.86 o 4 12 0 9802.19 10082.52 548.78 o 5 12 0 6314.63 5634.98 464.57 o 6 12 0 5417.07 5229.88 609.77 o 7 12 0 3814.24 4370.54 727.50 o 8 12 0 2779.98 2535.33 558.12 o 1 13 0 43.35 20.58 133.66 o 2 13 0 471.42 66.49 285.17 o 3 13 0 305.14 453.89 498.42 o 4 13 0 492.12 560.70 358.33 o 5 13 0 491.89 601.12 388.33 o 6 13 0 701.08 1666.33 462.40 o 7 13 0 1336.90 1470.04 690.92 o 0 14 0 609.54 2880.75 778.98 o 1 14 0 214.96 32.98 182.71 o 2 14 0 284.33 -265.40 265.40 o 3 14 0 329.68 358.29 742.61 o 4 14 0 239.45 396.81 602.73 o -15 1 1 709.59 -338.06 955.37 o -14 1 1 787.56 1082.62 1043.59 o -13 1 1 447.04 72.25 323.96 o -12 1 1 193.25 434.50 290.93 o -11 1 1 21.84 -26.33 168.36 o -10 1 1 356.75 427.19 203.65 o -9 1 1 241.38 259.39 162.62 o -8 1 1 324.89 134.05 201.53 o -7 1 1 452.23 378.02 212.16 o -6 1 1 454.68 386.19 112.45 o -5 1 1 3407.30 2996.04 204.53 o -4 1 1 10051.64 8836.18 318.72 o -3 1 1 22590.22 19910.13 472.59 o -2 1 1 5179.64 4875.35 141.48 o 1 1 1 28177.37 6678.80 7070.18 o 2 1 1 81680.05 72267.73 1858.93 o 3 1 1 41241.59 36625.90 1109.41 o 4 1 1 29143.22 25907.90 629.50 o 5 1 1 51189.98 44808.66 1032.11 o 6 1 1 56735.07 52715.85 1239.52 o 7 1 1 21790.59 19999.30 1046.10 o 8 1 1 21142.37 20515.89 573.64 o 9 1 1 13546.64 13659.81 769.76 o 10 1 1 11819.08 12779.37 525.05 o 11 1 1 9899.87 11299.16 585.19 o 12 1 1 6354.99 6743.25 450.33 o 13 1 1 3916.71 4640.38 403.89 o 14 1 1 3606.13 4164.41 1147.35 o 15 1 1 1654.53 529.26 882.09 o -15 2 1 3135.40 3603.26 955.97 o -14 2 1 3825.08 3309.87 970.90 o -13 2 1 6439.38 6318.80 486.94 o -12 2 1 9059.11 9788.22 557.59 o -11 2 1 11316.95 11757.39 500.31 o -10 2 1 11422.19 12005.75 451.25 o -9 2 1 25231.25 24459.09 977.95 o -8 2 1 19544.29 18980.07 568.85 o -7 2 1 19527.27 18012.16 514.36 o -6 2 1 37100.62 34814.53 980.39 o -5 2 1 37921.56 34072.92 816.97 o -4 2 1 27377.08 24079.99 645.39 o -3 2 1 60738.80 54495.79 2344.62 o -2 2 1 19146.92 19367.06 396.26 o -1 2 1 23335.09 22661.66 406.21 o 0 2 1 4218.40 4197.03 135.65 o 1 2 1 25167.43 25080.38 1371.76 o 2 2 1 12162.87 11120.09 630.07 o 3 2 1 12270.77 10396.00 632.70 o 4 2 1 1457.29 1239.17 94.44 o 5 2 1 5736.39 5544.98 193.85 o 6 2 1 15.21 126.70 254.53 o 7 2 1 2.57 -98.97 98.97 o 8 2 1 95.48 -88.86 112.43 o 9 2 1 98.36 -129.13 129.13 o 10 2 1 1264.06 1652.08 290.18 o 11 2 1 608.49 415.35 199.42 o 12 2 1 1655.71 1568.88 337.51 o 13 2 1 1148.39 896.71 558.61 o 14 2 1 2283.73 4440.71 794.03 o 15 2 1 906.06 323.37 911.32 o -15 3 1 21.46 -394.94 429.20 o -14 3 1 1.63 -602.51 602.51 o -13 3 1 95.18 -734.79 734.79 o -12 3 1 47.25 268.33 276.17 o -11 3 1 12.90 698.78 481.49 o -10 3 1 320.20 447.78 307.59 o -9 3 1 706.82 706.89 155.26 o -8 3 1 174.00 -54.45 140.01 o -7 3 1 97.78 57.56 79.62 o -6 3 1 144.65 68.10 150.04 o -5 3 1 2151.16 2167.27 241.22 o -4 3 1 677.67 414.42 165.69 o -3 3 1 11.79 -12.99 46.66 o -2 3 1 8.22 37.30 66.13 o -1 3 1 1068.56 1075.45 38.45 o 0 3 1 273.16 352.09 46.34 o 1 3 1 1934.32 1947.67 55.36 o 2 3 1 445.96 486.37 42.79 o 3 3 1 1413.40 1406.89 96.11 o 4 3 1 901.84 932.12 67.22 o 5 3 1 834.56 801.58 86.83 o 6 3 1 59.61 53.88 118.93 o 7 3 1 20.19 -221.37 318.45 o 8 3 1 19.53 -151.10 151.10 o 9 3 1 707.51 545.04 159.41 o 10 3 1 98.01 435.77 166.79 o 11 3 1 22.00 276.13 315.93 o 12 3 1 169.04 -163.65 287.97 o 13 3 1 0.95 -206.80 500.05 o 14 3 1 0.70 2219.00 1146.24 o -13 4 1 3157.71 3544.69 764.83 o -12 4 1 6589.38 6943.65 574.05 o -11 4 1 7205.93 7378.87 474.13 o -10 4 1 10189.86 10460.47 440.58 o -9 4 1 15172.19 16484.76 795.55 o -8 4 1 12851.89 11793.44 677.96 o -7 4 1 16370.83 16216.00 674.20 o -6 4 1 18155.02 17074.21 397.99 o -5 4 1 24574.42 23720.17 661.72 o -4 4 1 24054.88 22729.10 572.41 o -3 4 1 22728.77 23135.43 565.23 o -2 4 1 32622.45 31472.16 654.31 o -1 4 1 18445.37 17679.79 369.61 o 0 4 1 6618.57 5933.16 136.13 o 1 4 1 1599.07 1471.01 73.60 o 2 4 1 2535.34 2314.39 76.96 o 3 4 1 6792.38 6366.12 300.42 o 4 4 1 3247.25 3224.17 212.42 o 5 4 1 1575.49 1557.64 89.07 o 6 4 1 182.58 218.79 142.13 o 7 4 1 646.10 381.01 118.81 o 8 4 1 674.25 887.57 297.03 o 9 4 1 351.72 537.59 243.96 o 10 4 1 167.23 391.55 350.00 o 11 4 1 560.20 845.13 311.79 o 12 4 1 988.61 1270.95 535.17 o 13 4 1 857.66 1337.59 705.54 o 14 4 1 576.75 1396.27 925.95 o -14 5 1 470.73 1040.90 551.14 o -13 5 1 732.54 286.25 815.76 o -12 5 1 209.46 1307.97 573.15 o -11 5 1 35.97 69.32 274.05 o -10 5 1 40.19 156.22 265.43 o -9 5 1 13.88 5.30 169.69 o -8 5 1 477.70 599.15 255.70 o -7 5 1 409.44 318.98 242.51 o -6 5 1 2807.59 2011.63 379.00 o -5 5 1 5067.55 4821.73 153.47 o -4 5 1 8828.51 9225.04 302.23 o -3 5 1 8681.54 7677.74 239.52 o -2 5 1 22882.49 22157.72 617.42 o -1 5 1 23307.21 22810.09 377.28 o 0 5 1 24460.44 23164.11 413.46 o 1 5 1 39758.91 39396.26 828.76 o 2 5 1 23735.61 23151.64 473.21 o 3 5 1 43207.19 44041.64 1029.91 o 4 5 1 28608.46 27766.32 1386.74 o 5 5 1 23747.16 22689.85 637.27 o 6 5 1 25333.54 23171.87 1307.99 o 7 5 1 33642.65 32916.81 2606.49 o 8 5 1 30883.98 31952.25 791.56 o 9 5 1 20690.09 21657.95 662.31 o 10 5 1 11790.21 11598.91 694.33 o 11 5 1 6994.40 6918.49 489.46 o 12 5 1 5005.90 4194.14 809.40 o 13 5 1 3460.69 3441.92 941.38 o 14 5 1 3292.08 8236.36 1617.86 o -14 6 1 10.37 -340.83 340.83 o -13 6 1 127.97 112.93 355.43 o -12 6 1 321.61 457.20 595.22 o -11 6 1 308.95 248.30 126.33 o -10 6 1 397.11 516.79 211.88 o -9 6 1 388.71 578.60 171.90 o -8 6 1 14.40 111.57 144.63 o -7 6 1 1272.98 1330.15 112.47 o -6 6 1 272.81 269.34 82.00 o -5 6 1 1671.52 1544.16 397.07 o -4 6 1 1110.83 1158.57 158.90 o -3 6 1 688.17 641.83 125.52 o -2 6 1 99.01 163.63 65.35 o -1 6 1 51.44 84.12 33.94 o 0 6 1 147.74 137.60 44.00 o 1 6 1 4.94 -38.46 56.25 o 2 6 1 192.79 175.90 74.25 o 3 6 1 969.57 615.80 295.47 o 4 6 1 135.50 214.08 67.59 o 5 6 1 38.35 11.55 78.48 o 6 6 1 4.04 -152.71 152.71 o 7 6 1 972.07 878.75 364.60 o 8 6 1 34.05 343.44 570.24 o 9 6 1 79.47 194.74 248.52 o 10 6 1 8.34 -51.60 206.05 o 11 6 1 71.62 -499.65 499.65 o 12 6 1 3.58 102.87 558.42 o 13 6 1 211.43 0.00 1014.04 o -13 7 1 735.98 132.63 450.45 o -12 7 1 126.89 529.05 264.89 o -11 7 1 5.52 -80.98 178.44 o -10 7 1 23.10 -138.06 198.39 o -9 7 1 46.58 8.91 345.35 o -8 7 1 528.84 484.27 78.27 o -7 7 1 287.28 430.22 320.39 o -6 7 1 647.28 710.51 360.88 o -5 7 1 8913.88 8120.34 361.33 o -4 7 1 6130.85 6311.01 442.02 o -3 7 1 8827.38 8645.40 291.60 o -2 7 1 9992.49 10720.60 226.27 o -1 7 1 10041.42 9909.64 253.64 o 0 7 1 9115.72 8788.75 211.90 o 1 7 1 8833.03 8525.82 327.86 o 2 7 1 12993.10 12350.13 294.47 o 3 7 1 19436.41 18788.47 438.15 o 4 7 1 15575.33 15541.49 367.68 o 5 7 1 16195.49 16050.50 514.49 o 6 7 1 13655.78 13835.51 426.40 o 7 7 1 11459.98 11248.28 727.66 o 8 7 1 8495.66 7447.11 1632.20 o 9 7 1 11038.25 6831.26 3495.75 o 10 7 1 6694.88 7460.81 655.25 o 11 7 1 5270.30 4503.48 838.88 o 12 7 1 3355.10 5442.19 1220.82 o 13 7 1 2703.02 2294.07 1441.15 o -12 8 1 4365.40 4305.92 1228.47 o -11 8 1 4423.77 3877.08 619.06 o -10 8 1 7554.68 6009.49 1148.74 o -9 8 1 12035.27 10554.03 1113.54 o -8 8 1 16713.10 13836.92 1071.08 o -7 8 1 14118.21 12316.44 989.25 o -6 8 1 21466.70 19883.14 642.82 o -5 8 1 15604.44 14991.40 708.61 o -4 8 1 18334.10 19047.18 482.50 o -3 8 1 18419.75 18721.97 510.75 o -2 8 1 14262.82 14509.87 386.19 o -1 8 1 14343.72 14775.92 320.58 o 0 8 1 6132.22 6059.71 289.22 o 1 8 1 6817.66 7222.43 189.28 o 2 8 1 6555.20 6706.50 336.62 o 3 8 1 992.73 970.51 146.44 o 4 8 1 2700.44 2809.10 179.44 o 5 8 1 2817.11 2810.00 360.67 o 6 8 1 11.33 49.09 181.29 o 7 8 1 151.42 151.97 116.59 o 8 8 1 6.03 52.22 91.97 o 9 8 1 630.22 442.07 270.49 o 10 8 1 531.49 73.49 587.90 o 11 8 1 292.23 382.11 867.10 o 12 8 1 821.01 1837.31 911.31 o -12 9 1 105.00 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