#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209648.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_2209648_Fobs loop_ _publ_author_name 'Flower, Kevin R.' 'Pritchard, Robin G.' _publ_section_title ; Bis[2-(2-isopropylphenylimino)phenyl]mercury(II) ; _journal_coeditor_code SG2030 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1469 _journal_page_last m1470 _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 101.580 _cell_angle_gamma 90.000 _cell_length_a 12.5854 _cell_length_b 8.2963 _cell_length_c 13.2437 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sg2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.61 _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 4423.27 3972.92 147.44 o 4 0 0 10883.20 9617.34 331.77 o 5 0 0 16359.03 14987.98 852.51 o 6 0 0 7789.75 7350.82 235.97 o 7 0 0 8359.46 7443.70 378.92 o 8 0 0 6048.19 6378.43 195.62 o 9 0 0 9542.36 9776.05 323.78 o 10 0 0 12315.51 13727.17 461.29 o 11 0 0 4366.73 4565.19 167.57 o 12 0 0 3625.39 4041.39 181.74 o 13 0 0 2534.78 3030.77 201.08 o 14 0 0 1597.16 1661.45 138.66 o 15 0 0 3757.54 4202.49 375.63 o 16 0 0 3578.02 4138.26 275.49 o 1 1 0 335.44 343.15 11.56 o 2 1 0 3614.70 3572.13 85.84 o 3 1 0 301.51 316.35 10.86 o 4 1 0 318.24 310.98 13.96 o 5 1 0 1053.07 1217.73 37.73 o 6 1 0 33.74 15.47 13.12 o 7 1 0 642.65 718.83 30.60 o 8 1 0 7.75 3.97 10.46 o 9 1 0 97.86 86.93 13.50 o 10 1 0 316.56 340.32 29.37 o 11 1 0 129.35 106.18 17.61 o 12 1 0 16.62 30.61 23.08 o 13 1 0 103.01 61.45 30.93 o 14 1 0 3.67 -31.72 31.72 o 15 1 0 66.97 102.21 38.88 o 0 2 0 19754.16 19048.14 599.90 o 1 2 0 6288.64 6213.19 139.29 o 2 2 0 14950.59 14875.51 332.96 o 3 2 0 13534.17 13154.47 289.23 o 4 2 0 14950.33 14031.67 311.06 o 5 2 0 28117.51 28266.39 611.60 o 6 2 0 12686.28 12618.58 299.49 o 7 2 0 11564.11 11092.24 319.58 o 8 2 0 8205.87 8026.11 336.58 o 9 2 0 5085.71 4774.68 180.55 o 10 2 0 7642.55 7436.43 235.50 o 11 2 0 9734.59 10180.10 353.45 o 12 2 0 7995.31 8437.93 257.11 o 13 2 0 3869.35 3981.44 200.99 o 14 2 0 2891.84 3042.53 201.71 o 15 2 0 2656.93 2970.64 336.05 o 1 3 0 163.71 176.72 8.35 o 2 3 0 448.40 458.78 15.78 o 3 3 0 24.94 20.92 6.38 o 4 3 0 335.16 370.40 14.00 o 5 3 0 4.80 5.18 8.69 o 6 3 0 976.13 1108.37 29.62 o 7 3 0 606.57 612.66 23.48 o 8 3 0 1.99 8.18 13.83 o 9 3 0 32.94 53.15 15.77 o 10 3 0 189.51 183.34 21.53 o 11 3 0 40.45 26.33 17.29 o 12 3 0 245.43 225.99 31.04 o 13 3 0 63.24 68.33 43.29 o 14 3 0 206.27 122.22 39.80 o 15 3 0 13.13 7.70 38.40 o 0 4 0 16269.42 17014.78 501.93 o 1 4 0 19847.35 20178.02 425.66 o 2 4 0 14718.51 14509.67 312.29 o 3 4 0 5975.54 6011.68 138.50 o 4 4 0 8873.83 8957.88 179.06 o 5 4 0 13856.46 13764.31 368.36 o 6 4 0 9301.47 9446.12 226.97 o 7 4 0 8437.78 8819.83 200.75 o 8 4 0 6263.39 6638.86 162.69 o 9 4 0 5505.58 5664.64 145.93 o 10 4 0 6277.91 6425.27 168.78 o 11 4 0 4907.70 4911.13 191.17 o 12 4 0 2446.21 2443.17 116.95 o 13 4 0 2265.71 2423.97 138.24 o 14 4 0 2863.69 2624.49 171.57 o 1 5 0 1251.91 1448.71 35.20 o 2 5 0 10.70 3.48 9.03 o 3 5 0 70.84 67.65 11.62 o 4 5 0 7.64 -2.96 10.28 o 5 5 0 24.57 25.92 14.15 o 6 5 0 1316.61 1360.58 40.72 o 7 5 0 290.64 272.05 18.66 o 8 5 0 26.32 11.40 14.62 o 9 5 0 7.05 12.45 20.14 o 10 5 0 29.94 41.49 19.89 o 11 5 0 7.57 -22.15 23.42 o 12 5 0 61.86 57.56 30.43 o 13 5 0 6.43 -0.55 44.38 o 14 5 0 19.43 -12.11 52.42 o 0 6 0 6732.96 6807.40 197.89 o 1 6 0 7060.20 7239.01 200.37 o 2 6 0 8292.97 8551.45 191.65 o 3 6 0 6644.22 6804.17 141.70 o 4 6 0 6843.47 6887.84 168.25 o 5 6 0 11964.11 12403.90 297.62 o 6 6 0 10244.47 10705.33 258.30 o 7 6 0 5375.37 5612.11 170.18 o 8 6 0 3177.82 3237.67 108.58 o 9 6 0 3693.86 3529.92 198.58 o 10 6 0 4227.87 4613.24 432.68 o 11 6 0 3313.15 3375.20 165.54 o 12 6 0 2347.73 2416.21 284.45 o 13 6 0 1633.64 1358.37 104.38 o 1 7 0 17.77 21.08 23.76 o 2 7 0 28.53 29.63 22.03 o 3 7 0 11.34 8.76 16.38 o 4 7 0 59.46 50.98 16.96 o 5 7 0 1021.48 1066.77 45.80 o 6 7 0 24.00 -10.00 18.34 o 7 7 0 17.66 7.22 19.12 o 8 7 0 35.31 22.22 28.07 o 9 7 0 0.05 19.44 26.79 o 10 7 0 14.73 -9.96 23.54 o 11 7 0 182.57 166.11 51.32 o 12 7 0 0.71 32.56 45.52 o 0 8 0 7895.09 7966.89 387.14 o 1 8 0 4456.82 4637.58 158.10 o 2 8 0 3565.29 3622.43 129.76 o 3 8 0 4320.00 4435.43 146.05 o 4 8 0 3318.61 3341.89 121.26 o 5 8 0 5056.07 4939.89 172.71 o 6 8 0 4711.02 4677.99 167.27 o 7 8 0 2606.87 2792.64 190.26 o 8 8 0 1815.04 1708.72 179.65 o 9 8 0 2860.69 2728.71 224.82 o 10 8 0 3658.31 3589.90 205.51 o 1 9 0 179.34 119.76 26.84 o 2 9 0 0.02 -3.16 20.59 o 3 9 0 2.31 -11.14 22.53 o 4 9 0 3.57 25.23 32.20 o 5 9 0 4.31 -10.47 35.89 o 6 9 0 235.42 185.79 40.67 o 7 9 0 224.26 213.58 46.62 o 8 9 0 93.25 108.24 37.98 o 0 10 0 3606.42 3825.60 288.50 o 1 10 0 2848.99 3255.87 164.94 o 2 10 0 2083.29 1923.15 135.72 o 3 10 0 2501.66 2375.29 167.73 o 4 10 0 2558.30 2355.71 225.38 o 5 10 0 1840.18 1783.49 198.43 o -16 1 1 2330.83 2626.23 170.56 o -15 1 1 2910.73 3345.85 235.23 o -14 1 1 3171.55 3919.19 187.11 o -13 1 1 4441.22 4675.79 209.45 o -12 1 1 8067.49 8583.74 287.53 o -11 1 1 4370.62 4752.01 130.06 o -10 1 1 9086.46 9503.22 218.70 o -9 1 1 11646.30 11849.24 267.25 o -8 1 1 8206.76 8188.92 168.97 o -7 1 1 13755.41 13417.50 291.97 o -6 1 1 6580.78 6063.16 133.59 o -5 1 1 7858.74 7249.10 163.26 o -4 1 1 24070.54 22325.98 491.74 o -3 1 1 21579.62 19866.72 452.19 o -2 1 1 14016.80 13861.32 353.16 o -1 1 1 17670.21 17167.47 424.71 o 0 1 1 13144.21 12689.15 318.02 o 1 1 1 35945.43 33413.32 1154.47 o 3 1 1 11085.45 10524.92 293.75 o 4 1 1 14013.33 13001.03 291.46 o 5 1 1 15333.66 14135.50 316.37 o 6 1 1 17814.54 16913.88 351.33 o 7 1 1 10175.69 9904.59 202.68 o 8 1 1 8462.48 8289.47 176.54 o 9 1 1 10926.97 11174.82 228.29 o 10 1 1 3472.75 3450.42 92.38 o 11 1 1 6502.50 7218.62 206.35 o 12 1 1 7878.43 8647.16 262.64 o 13 1 1 4020.71 4467.59 219.59 o 14 1 1 3816.68 4349.96 266.72 o 15 1 1 1582.28 1749.84 198.57 o -15 2 1 4.83 -33.23 33.23 o -14 2 1 0.29 -3.16 34.56 o -13 2 1 84.66 73.82 31.56 o -12 2 1 215.36 175.09 21.03 o -11 2 1 54.48 38.30 20.72 o -10 2 1 27.79 36.38 15.57 o -9 2 1 10.27 12.33 13.67 o -8 2 1 169.24 165.89 14.43 o -7 2 1 45.87 43.97 10.22 o -6 2 1 810.93 929.51 26.89 o -5 2 1 110.39 123.95 10.09 o -4 2 1 24.45 19.49 5.33 o -3 2 1 2160.66 2095.53 43.96 o -2 2 1 142.70 124.24 5.01 o -1 2 1 205.29 178.19 7.40 o 0 2 1 927.61 967.14 24.80 o 1 2 1 1653.20 1736.49 40.39 o 2 2 1 3923.71 3892.86 77.46 o 3 2 1 7.90 12.31 3.16 o 4 2 1 166.75 188.24 7.34 o 5 2 1 534.87 544.44 17.00 o 6 2 1 307.16 363.56 24.37 o 7 2 1 49.12 54.49 15.62 o 8 2 1 7.19 20.33 11.20 o 9 2 1 325.16 316.73 28.46 o 10 2 1 87.16 65.72 14.41 o 11 2 1 11.77 27.28 17.13 o 12 2 1 575.56 550.38 33.27 o 13 2 1 0.01 -29.78 29.78 o 14 2 1 8.34 -53.13 53.13 o 15 2 1 2.88 -21.10 37.61 o -15 3 1 3413.89 3297.73 260.92 o -14 3 1 3340.57 3595.44 366.70 o -13 3 1 2239.47 2047.27 163.94 o -12 3 1 3290.47 3226.21 136.84 o -11 3 1 4603.54 4413.91 134.41 o -10 3 1 7361.54 7301.51 191.24 o -9 3 1 7022.14 7138.25 240.61 o -8 3 1 8872.24 9038.18 179.65 o -7 3 1 11217.18 11503.87 473.38 o -6 3 1 12787.94 12981.63 348.83 o -5 3 1 22037.56 22908.96 442.43 o -4 3 1 14443.20 14012.16 280.02 o -3 3 1 17368.72 16981.62 350.82 o -2 3 1 15018.25 14608.03 307.33 o -1 3 1 13730.10 13494.77 291.89 o 0 3 1 27016.58 26367.51 604.72 o 1 3 1 18452.67 17889.96 379.29 o 2 3 1 15081.06 15135.06 311.24 o 3 3 1 11950.38 12287.81 251.30 o 4 3 1 16860.98 16924.86 341.05 o 5 3 1 6341.37 6095.03 110.20 o 6 3 1 6709.67 6916.09 136.74 o 7 3 1 11501.36 11874.31 234.05 o 8 3 1 5419.43 5502.14 173.32 o 9 3 1 7228.47 7391.15 172.27 o 10 3 1 5992.53 6162.04 193.76 o 11 3 1 3714.04 3793.67 118.96 o 12 3 1 4444.26 4618.49 165.05 o 13 3 1 3596.06 3567.18 196.18 o 14 3 1 2732.29 2894.08 189.09 o 15 3 1 1766.77 1872.18 417.39 o -15 4 1 5.43 17.21 38.69 o -14 4 1 20.41 51.98 40.58 o -13 4 1 18.62 -0.86 29.67 o -12 4 1 0.61 -14.14 26.13 o -11 4 1 97.50 40.46 22.49 o -10 4 1 0.53 -6.31 20.94 o -9 4 1 19.62 6.53 15.01 o -8 4 1 16.94 4.83 11.44 o -7 4 1 0.49 -3.24 11.20 o -6 4 1 107.18 105.72 13.56 o -5 4 1 242.25 223.23 17.54 o -4 4 1 56.27 45.88 10.17 o -3 4 1 32.83 38.48 7.65 o -2 4 1 161.46 198.39 13.28 o -1 4 1 196.01 209.89 10.91 o 0 4 1 1980.59 2205.28 50.55 o 1 4 1 950.05 1042.80 28.45 o 2 4 1 308.89 370.74 16.37 o 3 4 1 0.07 0.20 6.14 o 4 4 1 0.19 -10.25 10.25 o 5 4 1 33.68 28.36 10.13 o 6 4 1 10.93 -5.08 10.25 o 7 4 1 203.26 211.59 22.06 o 8 4 1 127.26 117.77 9.01 o 9 4 1 1.25 -7.97 9.59 o 10 4 1 13.08 -0.27 10.63 o 11 4 1 29.53 -2.05 13.34 o 12 4 1 17.35 26.09 29.29 o 13 4 1 217.81 170.40 41.74 o 14 4 1 135.86 154.75 44.19 o -14 5 1 3372.14 3086.09 259.66 o -13 5 1 2886.22 2879.95 173.37 o -12 5 1 3897.76 3960.05 325.78 o -11 5 1 3915.15 3891.83 196.28 o -10 5 1 4014.02 4149.82 188.65 o -9 5 1 5135.02 5283.40 153.47 o -8 5 1 7020.81 7453.58 195.91 o -7 5 1 3781.34 3866.83 96.72 o -6 5 1 5217.36 5189.81 122.87 o -5 5 1 12151.97 12343.19 263.99 o -4 5 1 8557.04 8556.36 177.84 o -3 5 1 11627.54 12057.65 221.07 o -2 5 1 11347.35 11263.87 229.76 o -1 5 1 7029.75 7033.24 143.79 o 0 5 1 8114.62 7988.88 159.71 o 1 5 1 9341.46 9338.05 189.72 o 2 5 1 9964.29 9841.61 188.60 o 3 5 1 7675.76 8008.09 155.69 o 4 5 1 11838.22 12345.45 255.73 o 5 5 1 9152.28 9130.72 199.23 o 6 5 1 8301.54 8678.95 191.85 o 7 5 1 14396.89 15462.81 391.22 o 8 5 1 5673.62 5854.68 147.05 o 9 5 1 2924.89 2950.37 112.05 o 10 5 1 4364.05 4383.60 185.02 o 11 5 1 4235.21 4255.89 256.18 o 12 5 1 2765.24 2759.88 218.26 o 13 5 1 1996.84 1877.81 131.70 o -13 6 1 1.32 69.67 56.60 o -12 6 1 9.87 3.51 35.60 o -11 6 1 1.63 -24.06 52.50 o -10 6 1 61.08 12.52 28.39 o -9 6 1 111.91 67.31 23.85 o -8 6 1 0.42 -11.89 16.48 o -7 6 1 52.30 31.94 22.38 o -6 6 1 710.89 722.46 29.43 o -5 6 1 1079.16 1110.12 44.34 o -4 6 1 685.24 698.82 46.52 o -3 6 1 732.84 765.04 27.39 o -2 6 1 97.43 86.44 12.79 o -1 6 1 31.12 34.21 11.88 o 0 6 1 4.59 4.51 14.01 o 1 6 1 27.59 26.27 11.17 o 2 6 1 12.93 35.84 15.76 o 3 6 1 4.12 -3.45 12.58 o 4 6 1 126.93 111.76 15.11 o 5 6 1 804.11 796.43 31.22 o 6 6 1 0.13 8.69 13.47 o 7 6 1 462.11 428.21 43.19 o 8 6 1 3.43 14.90 18.38 o 9 6 1 170.22 152.81 37.37 o 10 6 1 0.54 15.22 25.54 o 11 6 1 76.59 58.11 38.06 o 12 6 1 9.49 -9.73 34.25 o 13 6 1 0.18 2.75 49.29 o -12 7 1 1667.00 1585.48 122.26 o -11 7 1 1813.37 1619.55 105.93 o -10 7 1 3995.08 3865.47 203.26 o -9 7 1 3576.70 3398.70 414.66 o -8 7 1 3400.13 3364.24 130.05 o -7 7 1 6835.35 6692.03 232.01 o -6 7 1 5334.29 5471.14 180.41 o -5 7 1 4137.02 4195.11 140.01 o -4 7 1 7970.27 8414.53 291.92 o -3 7 1 6699.02 7100.55 188.01 o -2 7 1 4986.71 5186.69 134.18 o -1 7 1 7547.40 8121.70 185.66 o 0 7 1 5635.10 5888.91 144.76 o 1 7 1 4082.14 4091.69 110.62 o 2 7 1 7591.48 7624.27 200.88 o 3 7 1 7930.50 8309.77 236.95 o 4 7 1 3047.20 3115.76 89.62 o 5 7 1 2833.59 3008.78 102.68 o 6 7 1 5568.45 5689.85 191.14 o 7 7 1 5628.60 5503.21 194.53 o 8 7 1 4786.06 4737.64 187.22 o 9 7 1 3658.07 3502.38 262.46 o 10 7 1 2054.67 2108.05 225.52 o 11 7 1 2999.50 2829.61 257.57 o -10 8 1 18.42 41.42 55.27 o -9 8 1 13.20 -18.89 49.41 o -8 8 1 4.72 11.96 48.53 o -7 8 1 446.75 414.10 38.70 o -6 8 1 68.11 95.10 24.66 o -5 8 1 2.39 -21.36 21.36 o -4 8 1 307.78 326.91 26.23 o -3 8 1 157.52 173.72 21.45 o -2 8 1 18.61 -16.92 16.92 o -1 8 1 141.37 126.47 24.41 o 0 8 1 0.46 -9.65 18.63 o 1 8 1 42.38 5.55 17.66 o 2 8 1 2.80 -3.67 21.25 o 3 8 1 252.87 220.71 21.59 o 4 8 1 87.91 86.53 25.50 o 5 8 1 15.28 -3.53 28.64 o 6 8 1 44.76 13.95 22.56 o 7 8 1 6.56 -1.34 54.59 o 8 8 1 6.62 10.49 31.98 o 9 8 1 9.15 -5.89 30.64 o 10 8 1 37.64 57.62 46.91 o -8 9 1 2270.18 2113.88 135.70 o -7 9 1 2233.23 1938.15 219.52 o -6 9 1 2726.24 2818.80 255.75 o -5 9 1 2893.40 3035.64 313.53 o -4 9 1 3954.03 3975.22 206.60 o -3 9 1 3752.12 3165.52 173.70 o -2 9 1 3730.34 4020.61 200.92 o -1 9 1 3515.25 3276.71 135.47 o 0 9 1 3414.92 3395.85 141.55 o 1 9 1 5004.22 4721.88 199.11 o 2 9 1 4903.24 4966.18 186.89 o 3 9 1 3580.21 3637.36 133.97 o 4 9 1 2816.06 2646.50 370.19 o 5 9 1 3435.45 3506.95 192.54 o 6 9 1 3028.04 3039.43 167.74 o 7 9 1 1543.41 1308.96 100.80 o 8 9 1 1961.33 1711.15 112.67 o -6 10 1 8.57 52.31 50.02 o -5 10 1 2.60 36.36 42.27 o -4 10 1 0.12 -25.29 36.93 o -3 10 1 5.32 45.68 52.99 o -2 10 1 17.81 18.95 38.08 o -1 10 1 16.75 34.30 38.72 o 0 10 1 110.04 118.41 37.52 o 1 10 1 0.05 -11.85 38.16 o 2 10 1 2.19 -48.92 49.29 o 3 10 1 32.88 42.23 52.95 o 4 10 1 0.28 14.24 42.05 o 5 10 1 34.27 -1.32 42.64 o -16 0 2 2675.87 2809.99 265.88 o -15 0 2 2538.79 2649.13 251.49 o -14 0 2 3175.55 3829.23 311.82 o -13 0 2 4105.85 5101.36 344.21 o -12 0 2 3747.09 3910.46 172.95 o -11 0 2 16855.00 18767.96 702.66 o -10 0 2 15562.36 16575.29 534.18 o -9 0 2 3595.71 3478.58 110.34 o -8 0 2 14988.65 15462.52 505.11 o -7 0 2 15220.46 14451.13 486.20 o -6 0 2 11564.47 10538.69 331.57 o -5 0 2 19907.53 17441.56 556.93 o -4 0 2 12819.58 11418.82 499.57 o -3 0 2 25167.37 22087.04 745.70 o -2 0 2 5399.02 4988.79 164.09 o 0 0 2 15618.48 14757.31 406.81 o 1 0 2 5884.14 5544.86 161.83 o 3 0 2 6999.97 6572.25 223.03 o 4 0 2 16579.73 14809.80 476.40 o 5 0 2 20839.73 19796.13 595.65 o 6 0 2 12990.50 12352.91 335.55 o 7 0 2 12021.88 11994.50 356.82 o 8 0 2 6036.83 6420.97 228.24 o 9 0 2 5684.96 5845.58 183.20 o 10 0 2 6319.04 6910.41 296.88 o 11 0 2 5267.91 5959.62 256.90 o 12 0 2 4203.61 4618.23 234.93 o 13 0 2 3853.70 4304.01 318.94 o 14 0 2 3842.17 4334.87 402.58 o 15 0 2 3129.14 3877.13 319.08 o -16 1 2 84.38 59.73 47.45 o -15 1 2 9.94 61.95 37.24 o -14 1 2 70.95 58.23 29.62 o -13 1 2 19.85 51.14 26.89 o -12 1 2 36.43 47.77 19.05 o -11 1 2 756.90 747.32 31.38 o -10 1 2 0.19 -14.23 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