#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216949.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_2216949_Fobs loop_ _publ_author_name 'Kern, Thomas' 'Kn\"or, G\"unther' 'Zabel, Manfred' 'Monkowius, Uwe' _publ_section_title ; Tetrakis(triphenylarsine)copper(I) hexafluoridophosphate ; _journal_coeditor_code BT2651 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m99 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.4025 _cell_length_b 14.4025 _cell_length_c 52.0155 _exptl_crystal_F_000 4332.00 _reflns_d_resolution_high 0.8138 _[local]_cod_data_source_file bt2651Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE L:\AXRAY\G185\HEX\G185' _shelx_refln_list_code 4 _shelx_f_calc_maximum 694.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 185414.81 195255.08 2315.96 o 0 3 0 626.76 1007.21 260.73 o -2 4 0 39452.30 41247.75 656.59 o -4 5 0 155267.44 168138.08 1086.24 o -1 5 0 15664.04 15713.89 330.15 o -3 6 0 129566.13 130228.00 2053.16 o 0 6 0 124812.52 122496.04 565.84 o -5 7 0 312712.00 317433.31 3149.43 o -2 7 0 13273.63 10768.88 560.86 o -7 8 0 49397.50 46940.50 370.87 o -4 8 0 94188.95 93662.39 1029.15 o -1 8 0 9914.98 11673.82 289.56 o -6 9 0 34669.77 35334.82 351.16 o -3 9 0 4068.78 4001.04 262.61 o 0 9 0 22006.25 22669.00 353.30 o -8 10 0 4592.73 5210.83 312.91 o -5 10 0 2751.43 3304.40 305.40 o -2 10 0 84424.59 87870.30 698.81 o -10 11 0 1362.20 1652.70 301.69 o -7 11 0 20673.34 22682.30 444.63 o -4 11 0 29285.11 30166.64 395.36 o -1 11 0 22307.69 23646.53 346.15 o -9 12 0 64377.83 64671.78 621.01 o -6 12 0 16864.31 16003.49 325.13 o -3 12 0 91532.84 91166.88 921.82 o 0 12 0 1984.50 2540.91 265.62 o -11 13 0 13861.76 14186.03 296.13 o -8 13 0 41792.32 40395.19 623.17 o -5 13 0 12410.85 14189.43 326.40 o -2 13 0 8286.36 7974.04 300.42 o -13 14 0 636.87 544.00 297.49 o -10 14 0 59626.55 62797.02 1311.45 o -7 14 0 94.89 455.08 329.49 o -4 14 0 8504.29 7965.84 351.29 o -1 14 0 1766.42 1401.24 271.82 o -12 15 0 2228.94 2414.99 293.41 o -9 15 0 8995.52 9772.41 362.67 o -6 15 0 1990.50 1468.32 307.95 o -3 15 0 343.00 206.64 287.40 o 0 15 0 7469.91 7091.63 316.78 o -14 16 0 936.27 816.95 308.22 o -11 16 0 1496.70 1524.43 355.40 o -8 16 0 346.10 194.81 270.29 o -5 16 0 2324.17 1635.05 292.27 o -2 16 0 8052.02 8417.32 381.77 o -10 17 0 9.90 330.32 333.47 o -7 17 0 15657.11 14806.94 339.10 o -3 2 1 189685.52 194054.06 1824.47 o 0 2 1 23276.51 23190.26 399.47 o -5 3 1 1000.63 438.36 262.14 o -2 3 1 6553.86 6612.15 309.47 o 1 3 1 1335.67 1471.78 278.31 o -7 4 1 35173.32 34404.61 380.35 o -4 4 1 173355.70 173187.44 1195.05 o -1 4 1 142799.31 141001.28 843.96 o 2 4 1 537.59 974.78 284.12 o -9 5 1 3105.35 3129.57 277.27 o -6 5 1 324.51 368.47 249.20 o -3 5 1 1954.03 2420.19 264.17 o 0 5 1 257.61 225.64 272.57 o 3 5 1 11381.94 13046.18 271.12 o -11 6 1 11349.57 10212.75 337.58 o -8 6 1 37294.59 34671.07 387.91 o -5 6 1 715.39 997.89 283.67 o -2 6 1 28100.45 31504.86 415.32 o 1 6 1 1043.17 1513.67 262.02 o 4 6 1 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25.30 23.77 295.86 o 5 10 1 32.22 -60.94 374.83 o -15 11 1 15150.20 13866.90 368.68 o -12 11 1 2447.98 2897.67 239.67 o -9 11 1 5445.32 5708.94 328.68 o -6 11 1 13980.49 13285.09 375.27 o -3 11 1 5351.84 5302.18 325.67 o 0 11 1 3775.73 4537.21 291.29 o 3 11 1 90.66 -73.67 304.40 o 6 11 1 1882.27 2104.68 368.00 o -17 12 1 274.57 471.22 325.93 o -14 12 1 1493.11 921.57 287.87 o -11 12 1 2324.20 2779.71 272.71 o -8 12 1 53.47 159.08 299.86 o -5 12 1 383.09 713.75 327.14 o -2 12 1 528.59 857.00 268.67 o 1 12 1 18570.18 19767.03 333.89 o 4 12 1 1499.85 1186.05 312.48 o -16 13 1 2938.37 2949.24 356.16 o -13 13 1 11040.92 12049.85 328.96 o -10 13 1 1352.07 1075.32 251.64 o -7 13 1 570.96 433.10 312.45 o -4 13 1 1461.24 1663.61 348.11 o -1 13 1 12317.88 13287.19 321.66 o 2 13 1 910.00 551.96 274.67 o -15 14 1 656.32 686.27 282.98 o -12 14 1 97.19 498.57 271.57 o -9 14 1 649.24 766.72 333.92 o -6 14 1 21619.70 21887.95 342.39 o -3 14 1 6577.88 5588.49 389.37 o 0 14 1 2696.51 2631.64 270.28 o 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117018.87 113449.58 1069.40 o 5 6 2 111.48 386.28 314.26 o -12 7 2 4040.18 4326.02 289.48 o -9 7 2 7044.16 8009.90 263.79 o -6 7 2 172134.70 171824.95 1441.51 o -3 7 2 34677.87 31636.38 414.32 o 0 7 2 41286.21 39821.77 383.41 o 3 7 2 26.61 117.06 280.07 o 6 7 2 841.67 1309.21 346.31 o -14 8 2 921.57 622.39 267.70 o -11 8 2 52872.89 50841.71 436.90 o -8 8 2 6457.73 5951.91 257.43 o -5 8 2 108401.57 104088.22 520.15 o -2 8 2 11330.18 12882.48 321.34 o 1 8 2 9546.06 10788.51 323.86 o 4 8 2 20011.25 19747.00 350.49 o 7 8 2 3.18 152.80 332.85 o -16 9 2 981.42 856.74 321.08 o -13 9 2 11841.86 13124.85 321.97 o -10 9 2 37292.75 35541.23 367.42 o -7 9 2 9378.96 9566.81 298.75 o -4 9 2 4389.56 4978.35 333.58 o -1 9 2 10508.50 10729.07 312.70 o 2 9 2 15190.60 15024.85 345.27 o 5 9 2 21032.14 21182.27 319.55 o 8 9 2 887.10 891.53 361.43 o -15 10 2 1540.24 1362.08 375.13 o -12 10 2 25336.26 25109.34 370.92 o -9 10 2 3326.78 2611.37 291.41 o -6 10 2 7592.28 6644.65 406.50 o -3 10 2 23318.35 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