#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201296.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_2201296_Fobs loop_ _publ_author_name 'Nockemann, Peter' 'Meyer, Gerd' _publ_section_title ; Bis(tetraethylammonium) octabromotrimercurate(II), (Et~4~N)~2~[Hg~3~Br~8~] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m531 _journal_page_last m533 _journal_volume 58 _journal_year 2002 _space_group_IT_number 84 _symmetry_space_group_name_Hall '-P 4c' _symmetry_space_group_name_H-M 'P 42/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.0888 _cell_length_b 10.0888 _cell_length_c 16.0936 _exptl_crystal_F_000 1340.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt6185Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M31BR IN P 42 P42/M' _shelx_refln_list_code 4 _shelx_f_calc_maximum 610.69 _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, z' '-y, x, z+1/2' 'y, -x, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z-1/2' '-y, x, -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 0 1 0 15332.94 16608.10 669.54 o 1 1 0 111055.00 136426.73 2436.12 o -1 2 0 51239.82 51959.21 628.86 o 0 2 0 82666.83 90610.45 1416.95 o 1 2 0 8916.18 8654.27 414.17 o 2 2 0 114068.92 123099.52 1964.46 o -2 3 0 13447.09 13008.85 357.06 o -1 3 0 177488.80 179848.94 6012.62 o 0 3 0 22374.33 21824.42 395.52 o 1 3 0 58562.80 60400.17 1925.40 o 2 3 0 190.60 321.22 289.94 o 3 3 0 243.91 278.01 248.38 o -3 4 0 54783.26 53820.24 738.34 o -2 4 0 75273.96 73547.55 1096.86 o -1 4 0 22633.51 20628.32 880.77 o 0 4 0 93693.63 98995.35 1637.37 o 1 4 0 113.55 4.40 241.88 o 2 4 0 3174.23 2675.62 260.68 o 3 4 0 145.95 160.14 289.50 o 4 4 0 73434.25 72171.91 1056.75 o -4 5 0 22459.79 21524.72 405.72 o -3 5 0 60852.02 60615.21 1187.87 o -2 5 0 264.36 555.76 239.14 o -1 5 0 146571.75 151715.73 4129.80 o 0 5 0 3765.92 3612.12 263.36 o 1 5 0 49112.50 50398.34 775.37 o 2 5 0 6434.63 6577.09 269.41 o 3 5 0 57545.68 60313.45 440.91 o 4 5 0 159.32 320.60 248.31 o 5 5 0 16214.64 16151.83 460.83 o -5 6 0 3294.05 3244.62 241.76 o -4 6 0 520.35 625.90 209.03 o -3 6 0 1755.10 1732.22 212.33 o -2 6 0 59707.70 58885.86 1496.90 o -1 6 0 3.08 208.43 205.63 o 0 6 0 80361.71 83853.38 3052.60 o 1 6 0 17976.65 18544.98 445.52 o 2 6 0 33923.54 33785.84 794.93 o 3 6 0 216.49 185.90 245.23 o 4 6 0 40661.45 41810.37 1333.34 o 5 6 0 742.79 759.86 248.21 o 6 6 0 25059.70 26245.17 1085.90 o -6 7 0 6550.75 6779.48 244.08 o -5 7 0 784.18 795.08 212.39 o -4 7 0 104.68 287.23 204.40 o -3 7 0 4705.37 4616.36 206.53 o -2 7 0 1924.86 1772.49 211.39 o -1 7 0 23299.55 22445.45 920.98 o 0 7 0 7856.13 7613.93 304.13 o 1 7 0 821.37 899.13 229.21 o 2 7 0 10542.90 11025.59 323.25 o 3 7 0 35586.17 38496.69 713.24 o 4 7 0 1814.13 2041.36 249.65 o 5 7 0 19439.21 20369.90 675.85 o 6 7 0 2343.22 2696.80 266.42 o 7 7 0 321.25 431.88 227.26 o -7 8 0 199.81 228.81 249.17 o -6 8 0 3158.26 3374.56 235.37 o -5 8 0 0.34 -26.34 208.39 o -4 8 0 586.88 478.61 194.32 o -3 8 0 599.65 404.41 204.91 o -2 8 0 10833.00 10856.65 413.29 o -1 8 0 13091.17 13070.80 871.19 o 0 8 0 4168.67 4520.51 240.43 o 1 8 0 103.95 108.28 235.13 o 2 8 0 2386.41 2518.75 249.40 o 3 8 0 4706.53 5311.73 277.64 o 4 8 0 11351.97 12338.32 362.56 o 5 8 0 113.49 237.46 239.50 o 6 8 0 986.63 979.36 250.00 o 7 8 0 187.82 -123.45 257.84 o 8 8 0 3620.87 3138.56 576.88 o -8 9 0 1.21 -162.13 240.30 o -7 9 0 6489.55 5394.28 274.90 o -6 9 0 1013.75 622.25 253.23 o -5 9 0 595.82 514.09 204.20 o -4 9 0 593.56 585.57 191.86 o -3 9 0 4883.51 4505.63 199.54 o -2 9 0 6219.59 6222.31 216.93 o -1 9 0 5184.25 4477.80 217.13 o 0 9 0 3173.49 3544.83 209.17 o 1 9 0 616.06 701.95 231.21 o 2 9 0 4312.10 4382.04 253.34 o 3 9 0 1181.49 1299.02 274.99 o 4 9 0 4062.65 4668.77 263.09 o 5 9 0 446.05 577.15 245.56 o 6 9 0 9.18 438.32 237.40 o 7 9 0 361.64 138.39 243.91 o 8 9 0 39.38 14.25 235.64 o -7 10 0 446.52 116.87 275.33 o -6 10 0 982.35 762.76 228.14 o -5 10 0 1242.66 1273.81 195.31 o -4 10 0 3187.12 2977.68 212.34 o -3 10 0 485.35 416.43 184.11 o -2 10 0 13501.76 13581.88 509.54 o -1 10 0 63.20 -71.67 203.82 o 0 10 0 1321.73 1131.99 203.53 o 1 10 0 75.65 55.53 194.49 o 2 10 0 4061.77 4286.36 275.84 o 3 10 0 76.64 -24.35 251.39 o 4 10 0 4971.34 5391.00 275.85 o 5 10 0 319.54 698.76 267.46 o 6 10 0 169.20 158.54 248.77 o 7 10 0 272.69 226.18 259.21 o -5 11 0 265.17 300.89 194.11 o -4 11 0 37.48 -23.64 186.40 o -3 11 0 1820.18 1907.89 197.38 o -2 11 0 77.89 262.53 209.90 o -1 11 0 4393.08 4145.39 310.99 o 0 11 0 372.26 78.43 210.03 o 1 11 0 829.53 626.44 221.52 o 2 11 0 217.70 153.22 214.25 o 3 11 0 4777.40 4683.48 300.99 o 4 11 0 338.94 458.12 278.78 o 5 11 0 511.61 577.84 293.97 o -3 12 0 967.29 505.47 197.74 o -2 12 0 1220.76 779.16 212.51 o -1 12 0 65.38 0.82 214.34 o 0 12 0 395.89 245.90 214.64 o 1 12 0 537.44 431.94 232.94 o 2 12 0 2274.45 2032.06 243.92 o 3 12 0 466.83 168.66 268.62 o 0 1 1 4742.16 4244.83 335.61 o 1 1 1 8269.52 8127.25 295.85 o -1 2 1 48053.80 46183.97 759.17 o 0 2 1 45716.33 47214.93 544.21 o 1 2 1 9417.87 8622.75 256.09 o 2 2 1 35923.33 35650.48 565.57 o -2 3 1 46224.44 45041.07 571.95 o -1 3 1 9948.29 8573.25 238.34 o 0 3 1 10375.90 10189.97 238.70 o 1 3 1 39900.83 38808.05 551.07 o 2 3 1 93368.54 95140.94 2145.50 o 3 3 1 371.46 444.61 165.57 o -3 4 1 9064.60 8246.50 192.03 o -2 4 1 3024.52 2719.33 169.24 o -1 4 1 18787.27 18176.79 289.47 o 0 4 1 1927.63 2007.73 188.24 o 1 4 1 83151.82 85441.86 1223.78 o 2 4 1 208.58 172.67 182.29 o 3 4 1 16850.04 15740.13 324.64 o 4 4 1 15638.80 14477.27 310.61 o -4 5 1 2107.98 2085.78 167.38 o -3 5 1 21992.46 21018.66 341.41 o -2 5 1 972.26 1014.91 161.29 o -1 5 1 13681.64 13180.35 235.27 o 0 5 1 866.34 769.32 168.20 o 1 5 1 66055.96 68816.19 1076.92 o 2 5 1 509.99 730.97 173.30 o 3 5 1 824.78 876.99 191.32 o 4 5 1 25.80 161.01 181.81 o 5 5 1 5759.63 5555.26 186.83 o -5 6 1 7045.75 6986.48 177.17 o -4 6 1 234.41 302.53 150.25 o -3 6 1 1069.41 1174.73 149.98 o -2 6 1 2197.26 2319.93 169.34 o -1 6 1 2544.92 2660.64 156.78 o 0 6 1 2576.05 2663.60 170.31 o 1 6 1 332.06 490.61 174.46 o 2 6 1 11884.77 12137.74 256.68 o 3 6 1 65.70 78.67 185.85 o 4 6 1 1492.78 1622.77 180.74 o 5 6 1 9655.53 9894.01 242.71 o 6 6 1 2556.55 2601.82 170.20 o -6 7 1 2548.73 2428.87 168.51 o -5 7 1 225.07 315.59 152.37 o -4 7 1 12055.59 11873.90 342.23 o -3 7 1 1283.67 1334.35 143.39 o -2 7 1 91.74 215.28 149.88 o -1 7 1 1190.70 1002.81 149.20 o 0 7 1 1974.99 1949.35 154.38 o 1 7 1 2073.41 2061.49 158.45 o 2 7 1 9506.89 9542.35 271.23 o 3 7 1 563.55 491.36 182.59 o 4 7 1 5112.11 5285.75 201.46 o 5 7 1 1327.96 1455.87 174.54 o 6 7 1 0.83 41.64 165.10 o 7 7 1 3367.52 3526.15 173.35 o -7 8 1 134.45 -48.63 174.24 o -6 8 1 690.73 707.04 163.03 o -5 8 1 445.69 480.24 143.82 o -4 8 1 3516.05 3470.96 146.20 o -3 8 1 5475.21 5609.82 157.26 o -2 8 1 18069.87 17910.90 422.69 o -1 8 1 1518.14 1663.56 150.66 o 0 8 1 3.23 139.06 147.24 o 1 8 1 13708.36 14263.39 445.35 o 2 8 1 1195.98 1337.41 174.09 o 3 8 1 791.46 763.91 173.91 o 4 8 1 4564.54 5388.10 208.94 o 5 8 1 4404.40 4897.80 189.75 o 6 8 1 869.78 913.43 174.82 o 7 8 1 18.76 209.94 164.62 o 8 8 1 229.35 195.16 166.44 o -8 9 1 640.65 355.64 182.37 o -7 9 1 2.16 121.40 162.68 o -6 9 1 182.64 138.34 181.55 o -5 9 1 555.44 606.00 151.39 o -4 9 1 1936.91 1917.98 134.52 o -3 9 1 183.44 111.44 139.63 o -2 9 1 2058.69 2059.00 140.01 o -1 9 1 11.25 -54.73 137.16 o 0 9 1 3984.79 4098.78 149.83 o 1 9 1 98.97 152.97 143.25 o 2 9 1 4269.47 4545.17 167.28 o 3 9 1 2717.67 3049.71 181.51 o 4 9 1 184.33 333.88 184.33 o 5 9 1 1.40 153.25 180.44 o 6 9 1 1257.48 1361.62 187.69 o 7 9 1 0.19 -167.97 172.35 o 8 9 1 369.50 270.85 167.67 o -7 10 1 428.27 392.93 183.65 o -6 10 1 899.26 760.26 160.59 o -5 10 1 247.21 184.39 138.00 o -4 10 1 394.27 204.40 141.38 o -3 10 1 1454.97 1445.06 140.62 o -2 10 1 193.75 286.31 134.69 o -1 10 1 99.52 136.74 140.81 o 0 10 1 1513.00 1534.44 151.48 o 1 10 1 345.20 365.27 140.64 o 2 10 1 306.71 188.29 176.82 o 3 10 1 68.57 244.89 183.04 o 4 10 1 140.37 279.88 185.66 o 5 10 1 11.93 252.19 184.40 o 6 10 1 56.55 49.14 184.73 o 7 10 1 1072.96 785.07 181.65 o -5 11 1 1196.09 1075.70 143.17 o -4 11 1 31.67 55.94 137.54 o -3 11 1 1.92 68.10 138.55 o -2 11 1 198.16 101.04 138.23 o -1 11 1 30.17 71.36 144.43 o 0 11 1 75.21 142.81 145.11 o 1 11 1 3854.43 3808.04 159.35 o 2 11 1 953.58 917.83 155.91 o 3 11 1 0.29 30.73 193.96 o 4 11 1 160.29 212.94 193.53 o 5 11 1 220.50 278.37 191.96 o -3 12 1 22.17 107.58 141.30 o -2 12 1 122.05 159.12 143.61 o -1 12 1 84.46 172.05 144.51 o 0 12 1 1305.56 909.57 152.38 o 1 12 1 681.60 478.64 149.46 o 2 12 1 32.43 -28.37 166.60 o 3 12 1 641.31 483.67 198.97 o 0 0 2 254908.03 323687.63 10174.84 o 0 1 2 13677.64 13774.98 314.64 o 1 1 2 67417.87 68538.20 2126.11 o -1 2 2 40358.53 38151.74 613.57 o 0 2 2 1847.65 1626.04 212.63 o 1 2 2 4871.06 4584.31 231.95 o 2 2 2 152.62 221.66 208.49 o -2 3 2 2837.18 2777.06 187.59 o -1 3 2 27152.24 25522.84 429.86 o 0 3 2 37510.37 35512.40 355.85 o 1 3 2 105.37 254.61 196.17 o 2 3 2 1597.29 1676.96 190.39 o 3 3 2 24862.83 23595.70 400.98 o -3 4 2 46253.45 44593.25 497.34 o -2 4 2 7341.31 6654.12 180.83 o -1 4 2 24062.69 22033.72 296.13 o 0 4 2 16011.58 15421.55 213.16 o 1 4 2 138.77 212.61 178.16 o 2 4 2 16820.99 16122.09 304.33 o 3 4 2 22.87 151.46 180.28 o 4 4 2 12893.52 12632.02 222.17 o -4 5 2 23905.54 23342.88 464.57 o -3 5 2 8586.42 8064.48 179.74 o -2 5 2 13.85 47.20 167.04 o -1 5 2 45579.92 45688.63 773.81 o 0 5 2 5658.59 5111.11 186.45 o 1 5 2 4142.80 3840.07 180.45 o 2 5 2 3002.13 3109.18 167.87 o 3 5 2 7796.93 7331.02 189.36 o 4 5 2 78.87 197.12 172.40 o 5 5 2 3269.28 3347.65 175.47 o -5 6 2 686.51 749.67 161.56 o -4 6 2 8693.34 8534.69 186.89 o -3 6 2 818.27 782.87 164.51 o -2 6 2 15679.80 15148.90 375.75 o -1 6 2 176.47 344.92 151.13 o 0 6 2 14981.04 14114.61 441.85 o 1 6 2 22754.22 23016.56 395.26 o 2 6 2 3203.85 3644.16 175.25 o 3 6 2 27.96 146.23 183.01 o 4 6 2 6864.86 7526.42 213.23 o 5 6 2 5.84 165.46 177.04 o 6 6 2 2752.20 3033.05 172.73 o -6 7 2 5163.37 5275.65 171.23 o -5 7 2 369.44 351.68 142.51 o -4 7 2 671.26 744.23 163.01 o -3 7 2 57.17 142.30 151.59 o -2 7 2 2518.91 2749.45 153.96 o -1 7 2 3745.51 4083.69 159.35 o 0 7 2 13170.92 13469.14 271.00 o 1 7 2 2820.90 2841.97 160.85 o 2 7 2 7200.70 7627.21 188.07 o 3 7 2 12991.80 13395.19 298.83 o 4 7 2 798.24 837.94 180.38 o 5 7 2 7817.32 7859.38 192.52 o 6 7 2 2861.09 2985.81 181.65 o 7 7 2 150.43 296.37 175.29 o -7 8 2 70.19 281.06 164.73 o -6 8 2 33.83 169.37 148.61 o -5 8 2 4.52 -17.23 151.21 o -4 8 2 2574.75 2755.25 151.21 o -3 8 2 1359.91 1245.82 145.10 o -2 8 2 57.18 141.85 143.21 o -1 8 2 7783.10 7993.51 244.48 o 0 8 2 975.16 1029.15 148.79 o 1 8 2 357.34 493.98 168.42 o 2 8 2 2692.30 2818.91 167.77 o 3 8 2 6152.65 6657.23 296.64 o 4 8 2 884.79 887.89 174.25 o 5 8 2 112.76 192.84 174.22 o 6 8 2 251.53 213.93 175.79 o 7 8 2 347.94 440.65 163.56 o 8 8 2 206.02 158.77 172.70 o -8 9 2 0.39 172.92 170.19 o -7 9 2 4096.55 4071.81 225.15 o -6 9 2 504.30 384.47 164.70 o -5 9 2 214.74 218.90 144.08 o -4 9 2 788.23 738.70 142.14 o -3 9 2 1031.35 972.71 137.15 o -2 9 2 5184.98 5310.61 172.85 o -1 9 2 807.00 845.26 150.04 o 0 9 2 1311.09 1316.14 147.21 o 1 9 2 259.62 320.20 148.67 o 2 9 2 3829.69 4111.58 168.67 o 3 9 2 0.72 49.77 170.25 o 4 9 2 3016.35 3358.10 193.21 o 5 9 2 410.34 520.91 174.07 o 6 9 2 86.67 141.97 179.10 o 7 9 2 2.98 124.69 170.02 o 8 9 2 63.20 49.57 172.62 o -7 10 2 258.78 217.43 172.17 o -6 10 2 2.70 127.48 157.48 o -5 10 2 1520.01 1495.49 144.19 o -4 10 2 438.83 342.47 145.25 o -3 10 2 498.41 315.71 132.15 o -2 10 2 4225.90 4008.76 143.62 o -1 10 2 82.42 110.92 139.66 o 0 10 2 667.15 872.34 148.35 o 1 10 2 69.73 60.22 143.83 o 2 10 2 110.07 124.06 165.29 o 3 10 2 91.03 78.00 177.08 o 4 10 2 1250.21 1109.18 216.25 o 5 10 2 300.83 470.13 182.95 o 6 10 2 1572.28 1627.42 178.58 o 7 10 2 192.32 46.30 182.26 o -5 11 2 1.81 -74.82 139.27 o -4 11 2 11.09 188.77 141.66 o -3 11 2 138.57 172.54 134.91 o -2 11 2 42.08 36.22 143.92 o -1 11 2 1948.29 1949.24 143.72 o 0 11 2 1129.09 919.04 162.95 o 1 11 2 115.23 150.30 149.18 o 2 11 2 282.97 376.33 154.16 o 3 11 2 1564.56 1355.53 199.72 o 4 11 2 378.69 84.52 187.54 o 5 11 2 16.81 168.47 187.61 o -3 12 2 800.03 415.91 151.62 o -2 12 2 202.21 126.89 149.09 o -1 12 2 0.29 164.92 151.52 o 0 12 2 116.46 90.05 149.79 o 1 12 2 212.85 304.56 156.40 o 2 12 2 519.91 384.26 163.79 o 3 12 2 340.81 538.29 191.60 o 0 1 3 5097.74 5235.98 206.66 o 1 1 3 8623.01 8038.62 227.76 o -1 2 3 62393.58 60761.69 1546.41 o 0 2 3 50251.17 46091.20 576.90 o 1 2 3 196.20 236.65 190.97 o 2 2 3 26435.05 25156.42 385.44 o -2 3 3 21634.32 18947.88 380.55 o -1 3 3 7372.60 7656.24 200.43 o 0 3 3 13303.85 10413.19 233.50 o 1 3 3 23473.86 24250.69 534.74 o 2 3 3 122703.00 125370.23 2172.63 o 3 3 3 1.19 52.65 171.56 o -3 4 3 11719.60 11646.52 188.40 o -2 4 3 794.30 762.76 156.90 o -1 4 3 20222.69 17195.92 218.69 o 0 4 3 5030.18 3607.93 175.07 o 1 4 3 56232.74 56548.57 1246.54 o 2 4 3 79.26 96.77 157.89 o 3 4 3 9331.44 8974.19 193.74 o 4 4 3 10586.77 9892.22 207.30 o -4 5 3 1716.83 1694.43 155.63 o -3 5 3 23382.86 22486.61 513.78 o -2 5 3 471.07 530.62 159.33 o -1 5 3 8348.86 8820.28 185.73 o 0 5 3 275.32 520.54 173.67 o 1 5 3 55989.94 55582.32 618.15 o 2 5 3 584.79 638.64 167.43 o 3 5 3 172.38 158.30 180.76 o 4 5 3 82.72 79.50 162.86 o 5 5 3 5453.89 5449.49 177.15 o -5 6 3 7432.41 6903.05 189.50 o -4 6 3 308.42 299.53 153.66 o -3 6 3 647.13 713.91 163.37 o -2 6 3 614.78 711.26 143.84 o -1 6 3 3106.92 3042.92 164.76 o 0 6 3 1509.31 1695.46 165.46 o 1 6 3 470.15 670.19 167.84 o 2 6 3 13047.04 12503.62 403.20 o 3 6 3 521.03 475.03 168.02 o 4 6 3 1086.79 1043.27 170.09 o 5 6 3 7701.95 7886.30 220.79 o 6 6 3 1641.27 1713.69 168.75 o -6 7 3 2358.87 2354.01 165.95 o -5 7 3 693.02 809.91 152.18 o -4 7 3 12780.79 13244.55 349.34 o -3 7 3 1789.58 1783.77 155.89 o -2 7 3 373.69 455.27 153.62 o -1 7 3 1164.21 1163.53 153.20 o 0 7 3 1967.93 2194.59 163.20 o 1 7 3 664.52 712.12 160.78 o 2 7 3 6770.44 6963.12 171.63 o 3 7 3 140.96 274.46 167.88 o 4 7 3 5921.53 6070.35 190.45 o 5 7 3 1408.58 1296.96 176.93 o 6 7 3 31.96 50.91 173.46 o 7 7 3 3002.33 3255.97 185.89 o -7 8 3 12.16 111.54 170.99 o -6 8 3 554.34 521.30 164.92 o -5 8 3 694.58 645.69 147.89 o -4 8 3 4270.78 4104.87 156.50 o -3 8 3 5320.70 5593.08 199.99 o -2 8 3 15971.93 16109.29 648.00 o -1 8 3 1571.87 1733.16 149.47 o 0 8 3 28.22 42.59 150.79 o 1 8 3 15117.25 15464.86 455.16 o 2 8 3 790.42 629.43 165.60 o 3 8 3 92.79 135.53 170.75 o 4 8 3 5208.96 5949.72 215.75 o 5 8 3 5635.50 5830.45 189.62 o 6 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