#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2007563.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_2007563_Fobs loop_ _publ_author_name 'Burford, N.' 'LeBlanc, D. J.' 'Lough, A. J.' _publ_section_title ; Tetraphenylphosphonium Tetrachloroaluminate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9800040 _journal_volume 54 _journal_year 1998 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.9452 _cell_length_b 12.9452 _cell_length_c 7.0747 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file qb0056sup2.hkl _[local]_cod_data_source_block djl38a #BEGIN Tags that were not found in dictionaries: _shelx_title ' DJL38A in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.62 _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' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 2 0 259.52 212.90 23.76 o -1 3 0 4710.74 4415.82 155.87 o 1 3 0 1043.11 1186.80 43.09 o 3 3 0 2650.97 2507.30 107.72 o -2 4 0 2219.29 2108.74 92.83 o 0 4 0 284.49 278.80 17.74 o 2 4 0 4469.15 4349.92 189.14 o 4 4 0 138.53 166.96 21.54 o -3 5 0 1654.11 1617.04 98.85 o -1 5 0 34.44 57.03 17.74 o 1 5 0 942.66 876.00 44.35 o 3 5 0 2436.10 2366.63 89.98 o 5 5 0 1664.92 2039.68 78.57 o -4 6 0 1380.20 1249.53 67.48 o -2 6 0 4478.58 4126.88 140.03 o 0 6 0 2314.73 2347.63 78.57 o 2 6 0 752.43 740.09 34.53 o 4 6 0 229.45 173.30 25.35 o 6 6 0 1155.65 1242.56 51.64 o -5 7 0 88.49 106.77 30.73 o -3 7 0 7050.72 7351.77 316.50 o -1 7 0 2346.39 2354.28 76.35 o 1 7 0 792.59 859.53 43.09 o 3 7 0 149.50 193.58 26.61 o 5 7 0 215.65 191.68 26.93 o 7 7 0 254.53 239.20 37.07 o -6 8 0 413.40 454.95 43.09 o -4 8 0 1328.54 1393.37 71.28 o -2 8 0 3489.53 3639.93 156.83 o 0 8 0 4927.91 5522.15 244.58 o 2 8 0 2050.07 2025.74 122.29 o 4 8 0 3809.67 3818.30 185.97 o 6 8 0 4374.30 4434.83 201.18 o 8 8 0 211.59 173.62 42.45 o -7 9 0 1093.10 1025.86 94.73 o -5 9 0 648.87 593.08 42.45 o -3 9 0 190.61 236.35 36.12 o -1 9 0 33.85 24.40 29.78 o 1 9 0 132.96 121.34 30.10 o 3 9 0 53.17 76.35 31.05 o 5 9 0 223.49 208.15 32.63 o 7 9 0 9.28 0.63 38.97 o 9 9 0 0.94 46.57 50.37 o -8 10 0 19.68 40.55 56.39 o -6 10 0 83.54 53.86 43.40 o -4 10 0 560.76 550.95 47.84 o -2 10 0 381.11 404.89 41.82 o 0 10 0 107.28 112.15 44.99 o 2 10 0 31.25 16.79 32.32 o 4 10 0 6847.14 7373.00 411.55 o 6 10 0 1060.53 1134.21 71.60 o 8 10 0 2.41 2.53 47.52 o 10 10 0 284.63 276.58 62.41 o -9 11 0 42.29 48.16 69.70 o -7 11 0 177.03 137.18 50.37 o -5 11 0 9.49 7.92 43.09 o -3 11 0 41.48 45.31 39.92 o -1 11 0 356.29 358.96 45.31 o 1 11 0 214.51 212.27 40.55 o 3 11 0 3.49 36.75 39.60 o 5 11 0 17.10 30.10 41.19 o 7 11 0 823.85 751.49 64.95 o 9 11 0 39.40 17.11 59.56 o 11 11 0 315.57 254.41 126.73 o -10 12 0 888.44 976.43 108.04 o -8 12 0 158.64 181.22 65.90 o -6 12 0 30.85 20.59 54.18 o -4 12 0 2405.57 2699.29 149.54 o -2 12 0 287.29 274.36 48.47 o 0 12 0 275.44 228.43 46.57 o 2 12 0 126.56 101.38 42.77 o 4 12 0 323.97 261.69 48.16 o 6 12 0 0.39 16.16 54.18 o 8 12 0 7.62 -12.04 59.56 o 10 12 0 127.81 122.29 75.09 o -9 13 0 37.21 107.08 82.69 o -7 13 0 64.07 37.70 56.71 o -5 13 0 10.98 17.74 57.03 o -3 13 0 35.39 36.12 51.96 o -1 13 0 121.45 116.91 44.35 o 1 13 0 447.60 523.70 67.48 o 3 13 0 132.75 135.92 53.23 o 5 13 0 401.30 408.06 61.46 o 7 13 0 622.62 747.06 80.47 o 9 13 0 33.88 -19.33 57.66 o -8 14 0 57.62 75.09 80.79 o -6 14 0 1115.67 1264.74 103.92 o -4 14 0 1215.93 1545.44 123.24 o -2 14 0 414.15 422.32 65.58 o 0 14 0 47.81 103.28 45.94 o 2 14 0 404.17 436.26 63.36 o 4 14 0 207.80 212.90 61.46 o 6 14 0 108.93 24.08 67.17 o 8 14 0 18.51 45.31 76.04 o -5 15 0 241.80 332.66 77.30 o -3 15 0 210.35 355.47 78.89 o -1 15 0 51.54 27.88 61.78 o 1 15 0 129.90 148.90 65.90 o 3 15 0 193.48 238.88 67.48 o 5 15 0 8.52 45.31 79.20 o -2 16 0 42.92 43.72 73.19 o 0 16 0 7.63 25.03 69.38 o 2 16 0 227.21 287.35 80.47 o 3 0 1 5915.22 5781.94 214.49 o 5 0 1 1400.67 1331.59 52.59 o 7 0 1 303.76 240.47 27.56 o 9 0 1 936.15 942.85 68.43 o 11 0 1 310.03 259.16 59.56 o 13 0 1 28.07 26.61 51.32 o 15 0 1 186.14 253.45 64.95 o -16 1 1 191.94 191.99 85.86 o -14 1 1 88.55 92.51 77.62 o -12 1 1 64.31 91.88 61.15 o -10 1 1 763.32 851.61 57.03 o -8 1 1 4327.89 4281.49 181.54 o -6 1 1 3759.38 3711.21 172.67 o -4 1 1 2418.12 2386.28 119.76 o -2 1 1 20037.18 18231.96 787.93 o 4 1 1 12443.24 12156.96 757.20 o 6 1 1 3531.54 3566.43 189.46 o 8 1 1 326.61 346.28 38.02 o 10 1 1 72.51 62.73 30.10 o 12 1 1 74.40 4.12 45.62 o 14 1 1 536.14 473.01 60.83 o 16 1 1 264.39 494.24 93.78 o -15 2 1 103.99 150.81 89.98 o -13 2 1 431.45 459.07 57.03 o -11 2 1 597.47 573.44 53.86 o -9 2 1 177.38 183.75 31.37 o -7 2 1 878.95 776.52 47.21 o -5 2 1 965.43 1009.07 45.94 o -3 2 1 705.09 718.86 33.90 o -1 2 1 1251.01 1228.31 73.82 o 1 2 1 20057.16 17656.30 641.24 o 3 2 1 14741.86 13864.93 489.80 o 5 2 1 1829.55 1792.56 59.25 o 7 2 1 3023.94 3009.46 94.73 o 9 2 1 1563.76 1740.28 70.02 o 11 2 1 2044.33 2163.24 115.64 o 13 2 1 14.52 44.35 53.23 o 15 2 1 37.86 166.96 77.94 o -14 3 1 204.00 243.63 60.20 o -12 3 1 6.61 38.65 41.82 o -10 3 1 942.82 982.77 59.56 o -8 3 1 2158.92 2327.03 102.65 o -6 3 1 948.63 953.62 39.60 o -4 3 1 2066.83 2074.84 88.39 o -2 3 1 14773.05 14000.85 702.07 o 0 3 1 5964.62 5673.27 168.23 o 2 3 1 700.64 749.91 33.58 o 4 3 1 19.44 12.67 16.79 o 6 3 1 938.29 834.82 32.95 o 8 3 1 613.05 572.49 39.92 o 10 3 1 368.15 361.81 43.40 o 12 3 1 161.76 136.23 48.79 o 14 3 1 488.80 520.85 75.09 o -15 4 1 162.56 172.98 71.60 o -13 4 1 474.26 528.77 54.81 o -11 4 1 1000.77 1043.92 63.36 o -9 4 1 711.11 731.85 44.99 o -7 4 1 1149.34 1066.73 50.06 o -5 4 1 1997.50 1888.24 96.31 o -3 4 1 20.52 75.72 28.51 o -1 4 1 12388.68 12241.55 499.94 o 1 4 1 2404.23 2379.62 121.02 o 3 4 1 2094.54 2199.35 93.78 o 5 4 1 2222.19 2317.84 109.94 o 7 4 1 392.98 386.20 25.98 o 9 4 1 466.34 460.34 42.14 o 11 4 1 2102.50 2020.67 108.67 o 13 4 1 837.97 933.66 77.94 o 15 4 1 139.03 135.60 83.64 o -14 5 1 82.51 52.91 50.37 o -12 5 1 1273.38 1151.00 81.42 o -10 5 1 625.14 541.44 45.62 o -8 5 1 615.16 591.82 38.65 o -6 5 1 1835.39 1894.57 80.47 o -4 5 1 2231.18 2253.53 95.36 o -2 5 1 1818.49 1759.61 60.51 o 0 5 1 1410.67 1435.82 63.36 o 2 5 1 954.60 934.30 53.54 o 4 5 1 2004.06 2023.84 103.92 o 6 5 1 1957.94 1836.28 87.44 o 8 5 1 632.07 661.52 38.02 o 10 5 1 53.89 60.51 41.50 o 12 5 1 198.14 206.25 55.44 o 14 5 1 27.92 11.41 74.45 o -13 6 1 203.31 159.68 61.15 o -11 6 1 300.00 194.21 47.52 o -9 6 1 1931.00 2034.61 119.44 o -7 6 1 2676.06 2820.95 150.81 o -5 6 1 1965.92 1787.17 70.65 o -3 6 1 934.30 854.46 65.90 o -1 6 1 3532.77 3509.72 139.72 o 1 6 1 3778.40 3622.19 165.70 o 3 6 1 946.96 967.88 51.01 o 5 6 1 1816.78 1911.37 93.14 o 7 6 1 33.24 22.81 32.32 o 9 6 1 377.30 300.34 44.04 o 11 6 1 161.25 157.14 50.37 o 13 6 1 592.11 663.10 66.53 o -14 7 1 186.35 113.10 74.45 o -12 7 1 237.87 202.13 58.29 o -10 7 1 854.33 981.50 76.35 o -8 7 1 131.02 116.91 37.07 o -6 7 1 34.12 33.27 24.40 o -4 7 1 391.31 350.72 49.42 o -2 7 1 3022.85 3286.36 116.59 o 0 7 1 306.28 249.97 25.35 o 2 7 1 897.36 962.18 49.74 o 4 7 1 1146.47 1115.20 56.71 o 6 7 1 2683.45 2794.34 142.57 o 8 7 1 1168.41 1112.03 63.68 o 10 7 1 111.38 52.28 45.62 o 12 7 1 674.72 807.89 78.57 o 14 7 1 300.51 351.67 84.27 o -13 8 1 50.76 80.47 70.02 o -11 8 1 198.73 231.59 51.01 o -9 8 1 447.15 379.23 47.84 o -7 8 1 1184.17 1128.51 114.69 o -5 8 1 640.09 562.99 55.44 o -3 8 1 614.70 589.28 37.70 o -1 8 1 328.33 392.54 32.63 o 1 8 1 4312.29 4224.14 212.27 o 3 8 1 2163.76 2364.10 93.78 o 5 8 1 608.56 639.02 43.40 o 7 8 1 128.67 87.13 38.34 o 9 8 1 292.31 247.12 48.79 o 11 8 1 66.18 37.70 56.71 o 13 8 1 61.15 67.48 65.58 o -12 9 1 34.44 39.29 72.87 o -10 9 1 721.85 768.60 73.19 o -8 9 1 295.41 185.97 75.40 o -6 9 1 374.27 344.38 71.92 o -4 9 1 463.21 438.48 39.29 o -2 9 1 1554.55 1591.38 76.67 o 0 9 1 945.51 938.42 44.99 o 2 9 1 183.75 170.13 31.37 o 4 9 1 712.63 727.10 43.09 o 6 9 1 1930.09 2006.41 122.61 o 8 9 1 449.56 366.24 50.06 o 10 9 1 80.43 60.83 43.40 o 12 9 1 302.76 340.26 78.25 o -11 10 1 238.66 361.17 73.50 o -9 10 1 80.12 126.09 97.58 o -7 10 1 111.96 96.95 78.57 o -5 10 1 52.20 32.63 37.70 o -3 10 1 359.54 409.33 38.02 o -1 10 1 73.73 51.32 32.95 o 1 10 1 766.00 821.19 50.37 o 3 10 1 942.36 989.42 71.28 o 5 10 1 623.97 635.22 53.23 o 7 10 1 859.92 722.98 65.90 o 9 10 1 727.05 735.65 68.12 o 11 10 1 192.87 280.07 115.96 o -10 11 1 194.33 37.38 117.54 o -8 11 1 67.27 39.60 55.13 o -6 11 1 159.75 121.66 41.82 o -4 11 1 2109.22 2098.29 142.57 o -2 11 1 2037.64 2172.42 88.71 o 0 11 1 312.04 299.71 40.87 o 2 11 1 590.54 550.63 52.59 o 4 11 1 1012.10 848.76 70.97 o 6 11 1 302.78 232.23 47.21 o 8 11 1 198.50 164.11 57.34 o 10 11 1 240.25 168.23 122.29 o -9 12 1 304.14 325.37 77.62 o -7 12 1 674.67 698.58 69.07 o -5 12 1 194.72 187.24 44.35 o -3 12 1 158.92 85.86 44.04 o -1 12 1 76.12 71.60 40.87 o 1 12 1 63.24 52.59 35.17 o 3 12 1 7.04 -28.51 71.92 o 5 12 1 1263.07 1127.24 101.38 o 7 12 1 239.86 235.71 58.29 o 9 12 1 34.61 60.51 65.90 o -8 13 1 61.21 87.13 67.80 o -6 13 1 594.97 502.47 61.78 o -4 13 1 832.78 871.57 84.91 o -2 13 1 14.40 -6.34 47.52 o 0 13 1 28.93 15.21 46.89 o 2 13 1 425.15 383.98 53.54 o 4 13 1 475.36 419.15 60.51 o 6 13 1 205.49 96.63 56.71 o 8 13 1 49.19 61.78 68.43 o -7 14 1 298.44 420.74 81.74 o -5 14 1 26.78 103.92 62.41 o -3 14 1 492.22 666.90 73.50 o -1 14 1 536.45 411.55 65.58 o 1 14 1 87.26 87.13 53.86 o 3 14 1 204.76 228.43 60.20 o 5 14 1 82.12 103.92 62.73 o 7 14 1 188.70 178.37 73.82 o -4 15 1 142.12 67.80 75.09 o -2 15 1 37.08 39.92 67.17 o 0 15 1 189.22 302.56 67.48 o 2 15 1 103.59 29.46 64.00 o 4 15 1 162.14 94.73 75.72 o -1 16 1 267.57 217.34 72.55 o 1 16 1 191.94 229.38 76.99 o 0 0 2 121.06 136.94 8.73 o 2 0 2 9696.25 9501.39 418.83 o 4 0 2 326.67 351.03 33.90 o 6 0 2 124.13 153.97 36.12 o 8 0 2 515.50 553.80 48.79 o 10 0 2 306.23 329.49 60.51 o 12 0 2 60.33 24.40 59.88 o 14 0 2 346.29 402.99 70.02 o -15 1 2 265.13 417.25 79.20 o -13 1 2 496.47 684.96 76.35 o -11 1 2 2415.47 2591.89 199.28 o -9 1 2 1562.89 1668.68 73.50 o -7 1 2 1264.30 1200.43 51.64 o -5 1 2 4888.18 4724.08 268.66 o -3 1 2 5588.88 5501.55 199.91 o -1 1 2 1086.92 1187.44 43.40 o 1 1 2 1082.01 1198.84 45.94 o 3 1 2 4885.68 4554.90 214.80 o 5 1 2 4302.49 4577.08 287.04 o 7 1 2 643.27 659.30 54.49 o 9 1 2 527.55 551.58 59.56 o 11 1 2 581.49 648.21 77.62 o 13 1 2 554.86 608.61 64.00 o 15 1 2 308.90 408.06 71.60 o -14 2 2 5.77 -78.57 78.57 o -12 2 2 328.59 325.06 46.26 o -10 2 2 423.47 364.34 42.14 o -8 2 2 3436.69 3614.90 194.84 o -6 2 2 371.85 304.78 24.08 o -4 2 2 429.80 522.75 27.88 o -2 2 2 8285.31 7849.81 494.24 o 0 2 2 9671.95 9054.67 322.84 o 2 2 2 8314.46 8043.07 446.08 o 4 2 2 2280.13 2222.17 75.09 o 6 2 2 155.77 136.23 24.08 o 8 2 2 519.33 527.19 39.92 o 10 2 2 1219.68 1242.56 78.25 o 12 2 2 17.40 53.54 50.37 o 14 2 2 178.81 203.71 65.90 o -15 3 2 27.12 -2.22 88.39 o -13 3 2 855.69 907.05 76.04 o -11 3 2 517.19 527.82 57.03 o -9 3 2 155.83 138.77 31.37 o -7 3 2 950.43 978.34 48.16 o -5 3 2 6548.71 6694.38 257.26 o -3 3 2 2923.01 2886.22 245.85 o -1 3 2 4830.65 4476.65 253.14 o 1 3 2 5585.96 5513.91 178.69 o 3 3 2 2965.44 2915.05 133.70 o 5 3 2 2860.00 3067.12 113.10 o 7 3 2 134.70 123.24 24.08 o 9 3 2 1226.28 1231.79 58.93 o 11 3 2 273.93 300.66 47.84 o 13 3 2 65.34 89.03 58.61 o 15 3 2 19.55 63.05 70.33 o -14 4 2 18.75 -6.34 49.74 o -12 4 2 552.40 515.15 54.81 o -10 4 2 103.69 65.26 35.48 o -8 4 2 267.09 266.13 29.46 o -6 4 2 541.52 526.55 34.22 o -4 4 2 57.76 35.48 32.32 o -2 4 2 2299.10 2146.45 134.01 o 0 4 2 332.09 290.52 15.52 o 2 4 2 418.42 467.94 23.44 o 4 4 2 58.18 48.47 17.74 o 6 4 2 768.84 720.76 31.68 o 8 4 2 247.20 217.02 37.38 o 10 4 2 910.72 784.76 61.78 o 12 4 2 434.81 443.86 59.88 o 14 4 2 173.44 282.92 79.20 o -13 5 2 685.75 715.69 71.92 o -11 5 2 33.43 37.38 42.14 o -9 5 2 10.08 33.58 36.75 o -7 5 2 130.35 98.85 27.25 o -5 5 2 3387.66 3396.93 219.87 o -3 5 2 2862.86 2858.65 178.05 o -1 5 2 4308.02 4213.69 152.39 o 1 5 2 4885.92 4608.13 128.95 o 3 5 2 6551.11 6984.90 254.41 o 5 5 2 3385.91 3488.49 149.54 o 7 5 2 2202.56 2465.80 122.61 o 9 5 2 2133.11 2309.29 108.67 o 11 5 2 408.46 313.97 46.89 o 13 5 2 15.52 8.87 63.36 o -14 6 2 101.27 13.94 81.42 o -12 6 2 85.93 17.74 50.69 o -10 6 2 425.73 446.40 44.35 o -8 6 2 227.34 162.53 34.22 o -6 6 2 2244.55 2030.81 150.81 o -4 6 2 765.68 814.54 63.05 o -2 6 2 160.19 160.31 20.28 o 0 6 2 125.71 137.82 17.74 o 2 6 2 368.19 329.17 24.08 o 4 6 2 532.43 510.39 32.00 o 6 6 2 2237.75 2306.12 89.03 o 8 6 2 845.47 851.61 51.64 o 10 6 2 410.22 316.50 49.74 o 12 6 2 18.37 2.53 48.79 o 14 6 2 77.45 118.81 79.84 o -13 7 2 530.64 487.27 79.20 o -11 7 2 542.24 439.43 51.32 o -9 7 2 173.19 115.32 36.12 o -7 7 2 233.15 159.36 60.51 o -5 7 2 2216.68 2103.99 168.55 o -3 7 2 134.64 119.44 26.61 o -1 7 2 648.52 688.13 33.58 o 1 7 2 1264.93 1249.22 41.50 o 3 7 2 957.63 938.73 50.69 o 5 7 2 127.04 137.18 29.46 o 7 7 2 225.83 223.99 37.07 o 9 7 2 988.54 958.06 51.01 o 11 7 2 825.88 758.15 74.45 o 13 7 2 340.26 281.33 75.40 o -12 8 2 94.83 55.76 61.46 o -10 8 2 349.46 417.25 58.29 o -8 8 2 251.03 182.80 77.94 o -6 8 2 841.37 624.77 65.90 o -4 8 2 247.99 218.29 29.46 o -2 8 2 518.50 528.14 32.32 o 0 8 2 514.14 466.67 29.15 o 2 8 2 3454.86 3552.49 148.27 o 4 8 2 263.46 231.28 31.37 o 6 8 2 221.12 198.65 37.38 o 8 8 2 251.76 166.33 40.24 o 10 8 2 21.58 33.90 40.87 o 12 8 2 253.55 353.25 62.73 o -11 9 2 593.45 569.64 70.02 o -9 9 2 839.05 832.28 104.23 o -7 9 2 993.07 927.96 92.51 o -5 9 2 2139.65 2280.14 121.98 o -3 9 2 1213.64 1185.54 71.28 o -1 9 2 525.27 552.53 38.02 o 1 9 2 1575.27 1597.08 65.26 o 3 9 2 159.85 135.92 30.41 o 5 9 2 10.32 26.61 32.32 o 7 9 2 175.17 114.37 41.50 o 9 9 2 849.35 757.20 66.85 o 11 9 2 87.55 56.08 64.31 o -12 10 2 98.86 21.86 67.80 o 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