#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017705.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_2017705_Fobs loop_ _publ_author_name 'Quiroz-Guzman, Mauricio' 'Brown, Seth N.' _publ_section_title ; Tris(4-bromophenyl)aminium hexachloridoantimonate (`Magic Blue'): a strong oxidant with low inner-sphere reorganization ; _journal_coeditor_code FN3059 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m171 _journal_page_last m173 _journal_volume 66 _journal_year 2010 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.4052 _cell_length_b 16.4768 _cell_length_c 16.7408 _exptl_crystal_F_000 3080.00 _reflns_d_resolution_high 0.7936 _cod_data_source_file fn3059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mqg010a in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1452.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 1068.66 42.11 336.91 o 4 0 0 1144324.00 1157206.13 41291.94 o 6 0 0 32288.07 31205.84 1726.64 o 8 0 0 780023.19 756436.31 27373.54 o 10 0 0 21890.03 22296.47 693.37 o 12 0 0 261072.61 265725.63 5646.02 o 14 0 0 97023.99 94677.55 2912.97 o 16 0 0 46008.00 43721.80 2232.00 o 18 0 0 38095.59 39354.73 2232.00 o 20 0 0 3834.34 3830.60 973.76 o 1 1 0 757.85 869.76 78.21 o 3 1 0 2349.57 2727.45 137.76 o 5 1 0 35487.57 35495.77 651.18 o 7 1 0 321702.72 334322.34 5348.69 o 9 1 0 38789.70 37887.76 931.83 o 11 1 0 89543.07 91232.79 2282.48 o 13 1 0 24784.33 24992.56 1036.89 o 15 1 0 131170.63 129673.69 3037.84 o 17 1 0 7031.19 6845.31 804.48 o 19 1 0 12874.15 13185.64 1055.22 o 21 1 0 1818.07 919.92 1831.92 o 0 2 0 500.21 919.11 223.34 o 2 2 0 157.69 -114.39 114.39 o 4 2 0 48718.90 50113.61 674.92 o 6 2 0 81802.21 82801.05 1228.34 o 8 2 0 15937.09 17304.18 480.47 o 10 2 0 128545.38 130613.30 2656.31 o 12 2 0 5702.62 6649.81 617.46 o 14 2 0 31864.42 31096.39 1254.68 o 16 2 0 1527.85 1470.14 669.12 o 18 2 0 6673.63 7559.13 893.30 o 20 2 0 219.86 246.06 1221.28 o 1 3 0 263237.50 270704.94 3383.37 o 3 3 0 92291.59 92265.51 1227.54 o 5 3 0 194778.52 198790.36 2407.96 o 7 3 0 55150.04 55616.18 904.07 o 9 3 0 113035.45 113216.41 2040.71 o 11 3 0 1062.09 1287.56 346.68 o 13 3 0 20075.55 21970.30 1022.33 o 15 3 0 8058.87 8093.18 796.72 o 17 3 0 7.30 655.81 681.69 o 19 3 0 1139.02 -61.17 2021.43 o 21 3 0 35.83 65.70 1516.07 o 0 4 0 69575.63 69241.79 2001.57 o 2 4 0 27761.19 27790.08 464.44 o 4 4 0 759395.38 803490.38 9947.11 o 6 4 0 13002.28 14286.75 391.60 o 8 4 0 36265.43 38073.57 780.94 o 10 4 0 1118.69 1479.98 332.34 o 12 4 0 1076.24 534.91 616.97 o 14 4 0 6789.41 6706.57 836.29 o 16 4 0 5895.67 6803.83 1340.63 o 18 4 0 3714.86 4781.44 828.92 o 20 4 0 8685.08 6038.73 1286.31 o 1 5 0 85970.74 83832.53 1332.74 o 3 5 0 31695.77 34200.17 609.80 o 5 5 0 116634.44 115364.49 1810.92 o 7 5 0 26376.64 28041.13 585.04 o 9 5 0 75178.87 75554.47 1335.05 o 11 5 0 25571.06 23772.19 634.62 o 13 5 0 24987.51 23875.66 1667.01 o 15 5 0 953.99 328.30 905.31 o 17 5 0 4168.93 5113.23 805.53 o 19 5 0 257.90 -372.54 1158.11 o 21 5 0 30.44 975.53 2126.71 o 0 6 0 12983.30 14446.96 823.84 o 2 6 0 9005.25 10115.27 353.94 o 4 6 0 2273.99 2496.63 258.21 o 6 6 0 43243.23 42433.88 830.89 o 8 6 0 1100.68 899.37 250.39 o 10 6 0 47370.32 47760.08 985.78 o 12 6 0 400.61 589.28 381.16 o 14 6 0 58818.24 59072.21 1844.13 o 16 6 0 9573.35 8037.79 885.77 o 18 6 0 2685.53 1423.33 1012.14 o 20 6 0 409.38 812.40 1135.46 o 1 7 0 34895.27 33600.04 680.26 o 3 7 0 25119.04 24945.01 563.84 o 5 7 0 103093.46 105038.78 1709.82 o 7 7 0 107.81 383.17 258.99 o 9 7 0 23818.08 23755.04 594.70 o 11 7 0 2.28 -214.18 297.77 o 13 7 0 2490.40 2628.59 477.91 o 15 7 0 3380.85 2910.31 730.78 o 17 7 0 9352.08 7581.80 1243.19 o 19 7 0 613.30 205.72 1863.51 o 0 8 0 791712.06 724683.81 18246.93 o 2 8 0 4429.49 5201.79 316.50 o 4 8 0 350315.13 347003.44 4730.11 o 6 8 0 1058.33 1080.46 279.05 o 8 8 0 316847.94 311110.47 4348.09 o 10 8 0 17656.63 18622.78 569.20 o 12 8 0 56462.55 56399.03 1187.80 o 14 8 0 62110.92 63679.24 1722.11 o 16 8 0 18936.58 17639.81 1502.49 o 18 8 0 3752.43 2649.14 1096.98 o 20 8 0 1083.87 33.05 1368.68 o 1 9 0 48310.69 46812.55 906.32 o 3 9 0 36214.20 35487.06 862.41 o 5 9 0 6993.12 8211.89 422.21 o 7 9 0 228545.78 221762.50 3425.61 o 9 9 0 12768.70 13795.24 580.68 o 11 9 0 54853.13 56487.50 1190.51 o 13 9 0 20805.80 21944.41 879.55 o 15 9 0 125217.02 122373.63 2908.57 o 17 9 0 7812.66 6146.39 1231.51 o 19 9 0 11143.96 9803.57 1589.77 o 0 10 0 117492.05 103939.22 7454.03 o 2 10 0 2842.33 2740.91 357.17 o 4 10 0 36794.03 35002.66 889.15 o 6 10 0 172.31 53.30 320.17 o 8 10 0 60344.83 61646.86 1699.94 o 10 10 0 10863.98 12014.96 524.37 o 12 10 0 12977.58 14666.60 792.47 o 14 10 0 1244.07 944.76 609.82 o 16 10 0 20768.19 21832.49 1129.59 o 18 10 0 1902.17 2433.38 1160.22 o 1 11 0 129615.33 125968.24 2378.90 o 3 11 0 104839.05 104054.81 2361.87 o 5 11 0 62123.19 62769.85 1356.87 o 7 11 0 63825.31 64225.20 1411.87 o 9 11 0 22285.03 23443.28 671.53 o 11 11 0 58481.98 59467.89 1277.04 o 13 11 0 25703.63 27580.83 1018.87 o 15 11 0 36694.59 36486.28 1372.04 o 17 11 0 1597.79 -373.60 1004.28 o 0 12 0 703.05 103.52 389.98 o 2 12 0 22.47 434.35 360.26 o 4 12 0 553.96 124.84 365.46 o 6 12 0 89.42 413.54 398.73 o 8 12 0 12091.93 13305.24 677.81 o 10 12 0 5411.33 5177.17 502.74 o 12 12 0 100.28 514.68 497.58 o 14 12 0 12623.45 14056.44 990.80 o 16 12 0 1118.49 1283.71 880.01 o 1 13 0 2734.19 2873.97 491.60 o 3 13 0 8719.39 9170.65 580.38 o 5 13 0 18460.86 18561.53 765.67 o 7 13 0 47614.38 45613.40 1190.01 o 9 13 0 22554.10 22900.86 885.76 o 11 13 0 265.81 491.00 514.60 o 13 13 0 17752.46 19584.77 1555.73 o 15 13 0 29115.92 29100.18 2863.69 o 0 14 0 12868.67 12545.01 1197.21 o 2 14 0 1621.11 2042.06 468.77 o 4 14 0 3958.16 4118.02 522.21 o 6 14 0 3522.33 3998.58 532.46 o 8 14 0 944.93 507.69 477.35 o 10 14 0 354.23 -224.93 633.30 o 12 14 0 5510.37 5625.39 1350.73 o 14 14 0 9099.19 7394.64 1265.15 o 1 15 0 38331.67 36779.64 1073.27 o 3 15 0 9548.73 9476.82 648.91 o 5 15 0 4427.34 3746.81 623.42 o 7 15 0 38200.77 39243.50 1300.31 o 9 15 0 8852.02 9280.21 843.26 o 11 15 0 33328.75 32457.04 3853.35 o 13 15 0 4639.87 4264.81 1173.75 o 0 16 0 18735.70 19203.76 1568.71 o 2 16 0 487.98 608.83 547.49 o 4 16 0 12070.93 10939.42 813.92 o 6 16 0 4261.99 5028.82 681.54 o 8 16 0 23381.03 24708.55 2012.21 o 10 16 0 15947.00 16656.77 1726.64 o 12 16 0 12754.39 10311.38 1429.82 o 1 17 0 27875.64 30384.07 1322.16 o 3 17 0 14280.17 16330.61 1188.95 o 5 17 0 9202.44 9686.04 1218.47 o 7 17 0 26435.09 27608.03 1578.93 o 9 17 0 91.86 -745.17 745.17 o 11 17 0 680.15 407.29 1347.62 o 0 18 0 31770.92 34617.01 2842.64 o 2 18 0 298.92 123.86 754.97 o 4 18 0 10674.55 13871.35 1842.45 o 6 18 0 10239.94 11979.85 1375.75 o 8 18 0 30020.45 32836.20 4358.71 o 10 18 0 2944.86 3095.32 1705.58 o 1 19 0 52.55 -949.74 979.13 o 3 19 0 19669.85 19572.38 1644.81 o 5 19 0 4341.14 5367.57 1183.06 o 7 19 0 13041.92 15348.72 1532.73 o 0 20 0 17661.26 16613.63 2295.17 o 2 20 0 8.12 -125.07 988.04 o 4 20 0 13748.34 13167.67 1533.38 o 1 1 1 2150.55 2587.59 68.96 o 2 1 1 33975.34 34430.11 351.58 o 3 1 1 7281.72 7770.13 147.53 o 4 1 1 557.02 671.90 111.93 o 5 1 1 9002.55 8932.07 223.55 o 6 1 1 153350.44 152748.63 1703.93 o 7 1 1 7166.16 8315.50 243.32 o 8 1 1 11788.03 12495.83 307.48 o 9 1 1 18512.08 19404.40 389.48 o 10 1 1 22010.67 21868.45 490.40 o 11 1 1 2042.14 2419.33 302.23 o 12 1 1 3328.95 3855.15 374.20 o 13 1 1 11838.11 11489.38 442.51 o 14 1 1 5507.26 6259.06 353.37 o 15 1 1 16942.89 17188.49 535.86 o 16 1 1 16463.42 16349.13 614.44 o 17 1 1 13246.17 12870.59 621.10 o 18 1 1 1165.12 1331.23 498.59 o 19 1 1 1643.67 1350.42 522.09 o 20 1 1 5698.65 5172.04 889.03 o 21 1 1 809.80 296.82 807.77 o 0 2 1 80793.18 81211.58 1517.52 o 1 2 1 40995.56 41008.46 413.78 o 2 2 1 1846.60 1992.40 96.10 o 3 2 1 50162.05 50697.84 504.71 o 4 2 1 17044.90 15972.16 228.09 o 5 2 1 60057.13 60928.91 614.58 o 6 2 1 7725.37 8547.01 188.17 o 7 2 1 15012.89 16042.80 328.58 o 8 2 1 104082.98 106321.77 1261.35 o 9 2 1 113711.06 115458.01 1526.51 o 10 2 1 2320.39 2583.46 232.78 o 11 2 1 18.43 -231.27 231.27 o 12 2 1 5079.15 5144.04 412.21 o 13 2 1 51694.14 50655.78 1102.86 o 14 2 1 21652.08 21404.29 730.89 o 15 2 1 4534.99 4543.19 490.11 o 16 2 1 8377.64 8104.09 572.59 o 17 2 1 27454.54 25308.90 888.89 o 18 2 1 1527.14 1518.66 509.54 o 19 2 1 13.12 -24.87 578.83 o 20 2 1 4153.26 3603.54 833.93 o 21 2 1 11461.85 8482.64 1036.67 o 1 3 1 150254.98 153174.48 1376.13 o 2 3 1 87424.77 88110.56 824.17 o 3 3 1 39813.82 39304.58 408.61 o 4 3 1 69.79 10.71 113.41 o 5 3 1 2164.75 2585.94 137.74 o 6 3 1 29201.26 28489.24 375.49 o 7 3 1 109461.35 111258.80 1150.89 o 8 3 1 697.73 678.25 153.70 o 9 3 1 504.87 776.76 229.22 o 10 3 1 2128.81 2382.32 245.72 o 11 3 1 25953.57 26030.64 548.01 o 12 3 1 23.58 89.72 230.49 o 13 3 1 6697.80 6827.64 480.64 o 14 3 1 3044.33 2929.63 441.56 o 15 3 1 39482.93 38390.21 1006.71 o 16 3 1 5949.65 6957.43 583.58 o 17 3 1 6973.04 6315.80 587.12 o 18 3 1 23.37 -204.42 485.65 o 19 3 1 853.61 1260.35 738.78 o 20 3 1 6087.03 5534.93 1494.46 o 21 3 1 14177.37 12488.42 1292.54 o 0 4 1 5939.09 7093.31 373.72 o 1 4 1 3166.17 3803.51 160.00 o 2 4 1 498.24 397.67 101.60 o 3 4 1 12036.91 12371.96 220.27 o 4 4 1 172.54 71.65 121.49 o 5 4 1 6844.21 8085.80 219.92 o 6 4 1 3477.31 4050.13 181.14 o 7 4 1 4214.19 4843.42 203.19 o 8 4 1 261.51 -151.34 151.34 o 9 4 1 10338.43 11594.57 303.67 o 10 4 1 1509.95 1454.67 221.47 o 11 4 1 666.61 643.53 247.82 o 12 4 1 43.08 37.26 249.12 o 13 4 1 8890.30 9841.39 521.45 o 14 4 1 3122.84 3292.25 453.73 o 15 4 1 55.30 474.34 423.92 o 16 4 1 174.42 -192.14 436.63 o 17 4 1 3637.09 3769.51 640.28 o 18 4 1 61.02 317.37 569.42 o 19 4 1 1725.60 2599.22 788.66 o 20 4 1 1362.71 1687.85 914.82 o 21 4 1 383.56 -126.05 887.46 o 1 5 1 29190.87 27987.25 416.53 o 2 5 1 66935.09 69218.70 681.54 o 3 5 1 38707.27 38334.49 451.24 o 4 5 1 326.69 376.76 142.71 o 5 5 1 6932.27 7496.91 227.80 o 6 5 1 5530.52 7416.61 232.49 o 7 5 1 44534.35 43598.09 555.14 o 8 5 1 23491.59 24015.99 426.60 o 9 5 1 3323.17 3761.55 209.23 o 10 5 1 34.08 243.21 192.81 o 11 5 1 17894.25 17802.20 430.13 o 12 5 1 2546.84 2463.27 303.89 o 13 5 1 2479.21 2248.55 394.26 o 14 5 1 5073.15 5500.88 474.68 o 15 5 1 27564.64 27304.93 880.65 o 16 5 1 2033.71 2186.06 490.45 o 17 5 1 3059.92 2945.21 537.68 o 18 5 1 5340.23 5651.88 826.68 o 19 5 1 139.00 1129.45 740.33 o 20 5 1 2324.37 1269.62 930.01 o 21 5 1 7911.48 5449.34 948.89 o 0 6 1 53070.72 50174.12 1165.69 o 1 6 1 20368.38 20109.20 339.54 o 2 6 1 2069.62 1945.10 189.27 o 3 6 1 19536.11 19369.23 288.06 o 4 6 1 6018.91 6741.60 229.27 o 5 6 1 53.75 14.84 163.10 o 6 6 1 1912.27 1776.80 183.86 o 7 6 1 19489.86 19782.19 393.48 o 8 6 1 33757.55 34942.70 495.49 o 9 6 1 1867.93 2253.53 208.07 o 10 6 1 4073.39 4658.04 232.73 o 11 6 1 24.39 263.43 215.80 o 12 6 1 376.19 235.20 271.85 o 13 6 1 4413.81 4449.05 399.18 o 14 6 1 20908.64 20662.14 722.49 o 15 6 1 1649.42 1677.82 437.42 o 16 6 1 2891.62 3461.91 533.90 o 17 6 1 170.13 832.28 502.52 o 18 6 1 939.68 -301.18 686.69 o 19 6 1 5858.59 7135.38 1142.76 o 20 6 1 13.34 484.98 785.18 o 1 7 1 11043.93 11646.90 273.39 o 2 7 1 2276.94 2705.07 188.84 o 3 7 1 9897.89 11496.34 276.05 o 4 7 1 38441.31 39138.37 551.26 o 5 7 1 57.55 249.74 174.43 o 6 7 1 191.54 -171.00 171.00 o 7 7 1 9146.76 10535.75 308.77 o 8 7 1 34012.41 32775.40 493.51 o 9 7 1 17178.99 18042.04 371.88 o 10 7 1 17039.71 17755.10 400.05 o 11 7 1 1510.68 1648.19 241.77 o 12 7 1 17670.64 18314.72 522.17 o 13 7 1 12897.80 15308.75 593.11 o 14 7 1 43331.78 43541.58 1026.15 o 15 7 1 7095.13 7826.10 693.44 o 16 7 1 4698.76 5064.17 695.27 o 17 7 1 7607.89 6055.27 1130.60 o 18 7 1 7272.78 8250.12 922.19 o 19 7 1 3230.14 2413.29 801.10 o 20 7 1 786.81 -104.54 786.63 o 0 8 1 185.14 -392.63 392.63 o 1 8 1 20429.19 20151.94 432.25 o 2 8 1 4918.65 5594.11 301.04 o 3 8 1 46237.87 44682.01 690.90 o 4 8 1 3342.35 3831.97 258.20 o 5 8 1 1468.15 1557.59 195.91 o 6 8 1 275.51 -154.42 178.79 o 7 8 1 28688.09 28673.91 475.81 o 8 8 1 2279.41 2163.73 225.46 o 9 8 1 2072.45 1980.71 218.99 o 10 8 1 4911.63 5632.52 285.45 o 11 8 1 4944.76 4876.78 308.17 o 12 8 1 111.09 -75.85 252.07 o 13 8 1 3491.32 3091.08 360.41 o 14 8 1 172.00 -257.90 405.03 o 15 8 1 289.30 -199.09 425.14 o 16 8 1 1504.46 947.53 476.06 o 17 8 1 2265.79 1352.43 732.46 o 18 8 1 70.31 315.65 731.19 o 19 8 1 5651.16 5228.11 896.60 o 20 8 1 1132.22 1717.26 850.84 o 1 9 1 3952.01 4453.03 236.49 o 2 9 1 105572.34 101778.20 1253.35 o 3 9 1 7907.86 8551.56 401.48 o 4 9 1 15755.55 16708.79 464.62 o 5 9 1 22.62 -128.28 181.24 o 6 9 1 82264.29 81067.83 1008.43 o 7 9 1 1122.38 1173.94 220.90 o 8 9 1 326.88 279.94 206.57 o 9 9 1 121.25 -118.44 208.59 o 10 9 1 1637.82 1783.99 242.06 o 11 9 1 5069.19 5849.36 333.77 o 12 9 1 3315.98 3361.24 315.73 o 13 9 1 1987.93 2319.82 365.36 o 14 9 1 458.48 381.45 405.19 o 15 9 1 201.16 -116.33 446.18 o 16 9 1 3054.68 2728.49 529.32 o 17 9 1 144.34 438.40 702.60 o 18 9 1 2354.97 3074.45 810.32 o 19 9 1 103.94 517.01 768.23 o 0 10 1 56486.04 54810.23 1174.49 o 1 10 1 42341.00 40677.90 614.08 o 2 10 1 1519.44 1594.21 240.07 o 3 10 1 1685.87 2079.74 248.95 o 4 10 1 13086.11 13578.43 405.42 o 5 10 1 67032.04 66390.77 913.50 o 6 10 1 831.59 1000.51 212.35 o 7 10 1 181.12 130.92 263.18 o 8 10 1 46197.85 45994.29 862.72 o 9 10 1 110561.09 110787.52 1304.05 o 10 10 1 103.84 23.72 231.69 o 11 10 1 467.42 390.60 278.91 o 12 10 1 13764.19 15285.59 572.30 o 13 10 1 86107.70 89639.42 1362.06 o 14 10 1 2841.68 3861.30 496.42 o 15 10 1 3987.50 4100.27 542.75 o 16 10 1 12452.55 13564.62 728.20 o 17 10 1 38911.37 38670.30 1384.53 o 18 10 1 542.41 634.65 759.87 o 19 10 1 3948.66 4620.03 928.97 o 1 11 1 67176.99 65409.58 866.29 o 2 11 1 131160.91 125183.05 1624.32 o 3 11 1 35976.19 35155.25 761.63 o 4 11 1 1955.85 1998.67 272.73 o 5 11 1 5030.96 4845.56 320.08 o 6 11 1 56052.77 54997.20 922.81 o 7 11 1 85069.96 82749.72 1193.87 o 8 11 1 7845.71 7948.72 324.68 o 9 11 1 64.23 131.19 227.14 o 10 11 1 13048.85 14250.38 405.69 o 11 11 1 26614.31 27832.22 602.49 o 12 11 1 81.28 -294.69 294.69 o 13 11 1 3625.16 3248.25 408.69 o 14 11 1 929.60 1783.22 422.06 o 15 11 1 36437.62 37672.29 982.84 o 16 11 1 8059.76 8201.61 721.93 o 17 11 1 5259.30 6994.69 1323.20 o 18 11 1 1733.77 1583.89 957.39 o 0 12 1 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