#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215684.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_2215684_Fobs loop_ _publ_author_name 'Noack, Cassandra L.' 'Buckley, Robbie W.' 'Healy, Peter C.' _publ_section_title ; Tetraphenylphosphonium dibromidoaurate(I) ; _journal_coeditor_code WM2140 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2459 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.049 _cell_angle_gamma 90.000 _cell_length_a 10.3715 _cell_length_b 7.6015 _cell_length_c 14.5592 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file wm2140Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PPH4]AuBr2 - 351mw18' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.02 _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, z+1/2' '-x, -y, -z' '-x-1/2, y, -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 61470.21 56969.91 582.93 o 4 0 0 32106.41 30552.52 353.07 o 6 0 0 18084.78 17289.32 246.57 o 8 0 0 3740.94 3751.08 119.79 o 10 0 0 567.25 553.37 44.70 o 12 0 0 275.25 339.79 50.76 o 0 1 0 16297.77 18843.13 202.03 o 1 1 0 28695.88 30009.95 315.70 o 2 1 0 13893.74 14468.09 173.27 o 3 1 0 34053.28 33983.14 376.84 o 4 1 0 7233.16 7355.08 122.04 o 5 1 0 11410.89 11050.29 171.65 o 6 1 0 4832.39 4884.07 114.75 o 7 1 0 5150.42 4956.57 124.52 o 8 1 0 1371.51 1362.11 86.44 o 9 1 0 1964.96 1895.28 103.02 o 10 1 0 410.88 455.07 41.63 o 11 1 0 241.31 218.30 44.25 o 12 1 0 39.79 88.00 90.51 o 0 2 0 35349.84 39845.51 425.92 o 1 2 0 45569.79 47866.19 507.00 o 2 2 0 11369.08 11757.88 158.37 o 3 2 0 18356.45 18189.33 231.24 o 4 2 0 3599.94 3477.28 84.61 o 5 2 0 9360.56 9233.59 159.28 o 6 2 0 3395.76 3353.58 100.11 o 7 2 0 2288.47 2115.45 91.68 o 8 2 0 197.43 219.32 32.68 o 9 2 0 1075.69 1116.05 65.16 o 10 2 0 23.82 80.04 73.53 o 11 2 0 191.43 92.06 47.74 o 12 2 0 13.49 -19.25 96.39 o 0 3 0 33754.95 37500.79 422.45 o 1 3 0 3188.99 3490.23 79.15 o 2 3 0 24440.24 24387.78 299.67 o 3 3 0 2078.66 2234.27 70.59 o 4 3 0 12466.31 12372.16 191.64 o 5 3 0 196.81 173.60 25.74 o 6 3 0 5418.04 5342.59 130.31 o 7 3 0 284.67 292.80 32.09 o 8 3 0 1716.64 1741.85 100.86 o 9 3 0 5.27 91.61 69.76 o 10 3 0 313.34 300.08 45.04 o 11 3 0 2.59 120.47 82.47 o 0 4 0 2662.98 3361.43 89.77 o 1 4 0 20047.14 20711.11 277.15 o 2 4 0 604.13 620.51 37.70 o 3 4 0 15639.00 15935.85 235.92 o 4 4 0 364.11 394.56 27.75 o 5 4 0 6028.22 5747.28 136.86 o 6 4 0 76.40 64.63 64.40 o 7 4 0 2327.79 2205.20 106.59 o 8 4 0 177.17 196.32 38.13 o 9 4 0 769.63 817.38 47.34 o 10 4 0 4.29 -89.45 89.45 o 11 4 0 153.80 138.88 101.43 o 0 5 0 11295.65 12408.19 205.66 o 1 5 0 5076.09 5041.07 125.45 o 2 5 0 9410.88 9791.51 181.56 o 3 5 0 3076.90 3239.72 106.29 o 4 5 0 6694.34 6701.61 156.68 o 5 5 0 2170.02 2146.59 98.82 o 6 5 0 2017.48 2016.49 101.37 o 7 5 0 659.67 687.66 43.22 o 8 5 0 777.08 730.95 48.48 o 9 5 0 344.94 332.76 46.14 o 10 5 0 304.64 257.89 52.76 o 0 6 0 6607.35 7136.90 163.82 o 1 6 0 986.42 1272.44 79.97 o 2 6 0 8112.83 8122.33 177.89 o 3 6 0 1690.89 1731.88 97.09 o 4 6 0 3755.83 3629.00 127.13 o 5 6 0 244.52 211.83 38.01 o 6 6 0 2256.43 2332.32 114.83 o 7 6 0 122.28 27.89 81.78 o 8 6 0 1124.97 1140.70 65.11 o 9 6 0 14.61 -47.06 98.70 o 0 7 0 521.07 559.28 40.89 o 1 7 0 4971.84 5011.69 154.97 o 2 7 0 148.34 33.46 76.25 o 3 7 0 2664.77 2720.64 122.07 o 4 7 0 64.74 157.58 85.65 o 5 7 0 1560.01 1412.12 78.40 o 6 7 0 124.62 116.01 93.46 o 7 7 0 597.47 654.46 51.25 o 0 8 0 273.45 336.54 47.47 o 1 8 0 269.36 238.55 44.80 o 2 8 0 1043.21 983.16 62.79 o 3 8 0 122.60 130.88 66.95 o 4 8 0 621.31 652.14 51.61 o 5 8 0 152.29 92.48 99.82 o 0 9 0 688.11 616.69 55.89 o 1 9 0 423.13 592.91 54.46 o -11 0 1 1022.43 1002.03 63.06 o -9 0 1 1808.99 1874.90 99.30 o -7 0 1 6800.26 6314.55 141.39 o -5 0 1 23538.92 22479.73 288.56 o -3 0 1 32878.25 32287.71 357.92 o -1 0 1 15134.44 15239.31 166.03 o 1 0 1 13056.27 11843.95 132.32 o 3 0 1 14598.76 13187.91 169.00 o 5 0 1 2559.22 2391.86 73.12 o 7 0 1 410.34 397.29 28.18 o 9 0 1 420.27 440.98 37.04 o 11 0 1 175.15 120.93 62.25 o -12 1 1 178.90 229.22 49.77 o -11 1 1 72.22 19.37 90.59 o -10 1 1 1086.09 1085.99 68.85 o -9 1 1 68.71 -20.67 73.50 o -8 1 1 3564.30 3676.94 119.27 o -7 1 1 414.29 470.64 30.85 o -6 1 1 8996.80 8825.70 159.90 o -5 1 1 1803.67 1753.81 66.59 o -4 1 1 27704.82 28855.63 340.74 o -3 1 1 6943.38 7488.84 114.90 o -2 1 1 74541.95 79055.25 804.51 o -1 1 1 2546.09 2681.50 48.58 o 0 1 1 21727.81 22271.59 902.10 o 1 1 1 875.68 880.21 26.20 o 2 1 1 36898.73 33416.32 360.43 o 3 1 1 5138.83 5069.09 88.87 o 4 1 1 11961.34 11638.54 168.09 o 5 1 1 112.51 117.36 18.95 o 6 1 1 2094.19 2050.84 76.39 o 7 1 1 190.33 102.90 56.41 o 8 1 1 548.99 571.93 35.17 o 9 1 1 52.78 95.53 64.94 o 10 1 1 196.35 219.43 39.81 o 11 1 1 16.56 -82.94 82.94 o 12 1 1 59.50 92.08 95.02 o -12 2 1 266.70 272.59 52.88 o -11 2 1 483.74 482.05 49.72 o -10 2 1 756.79 734.47 47.42 o -9 2 1 1453.91 1479.90 71.76 o -8 2 1 3683.29 3608.00 121.91 o -7 2 1 3493.37 3289.70 109.68 o -6 2 1 9541.97 9530.37 173.60 o -5 2 1 13124.82 13690.02 208.07 o -4 2 1 15182.83 15798.59 218.43 o -3 2 1 18839.18 19337.01 244.33 o -2 2 1 26257.75 27901.10 320.15 o -1 2 1 13864.15 14238.21 180.26 o 0 2 1 27369.79 28466.53 694.29 o 1 2 1 12016.83 11295.23 148.22 o 2 2 1 7385.09 7062.26 110.75 o 3 2 1 7267.49 7217.22 119.06 o 4 2 1 7296.11 7454.64 129.93 o 5 2 1 2599.39 2717.08 80.93 o 6 2 1 1612.53 1616.87 77.79 o 7 2 1 846.51 797.37 50.98 o 8 2 1 271.73 293.14 32.76 o 9 2 1 673.60 636.00 41.41 o 10 2 1 31.56 -14.43 78.28 o 11 2 1 205.08 111.75 97.20 o -11 3 1 847.30 921.73 57.04 o -10 3 1 22.54 40.39 86.43 o -9 3 1 1725.88 1770.08 108.58 o -8 3 1 294.75 236.38 36.88 o -7 3 1 5254.18 5299.94 139.56 o -6 3 1 76.79 81.73 55.81 o -5 3 1 14793.03 14876.74 229.70 o -4 3 1 1231.86 1207.11 64.38 o -3 3 1 28134.81 29379.02 357.57 o -2 3 1 100.06 93.55 17.53 o -1 3 1 28190.99 29367.19 347.82 o 0 3 1 2139.37 2204.41 46.81 o 1 3 1 20707.76 19565.83 246.99 o 2 3 1 573.37 645.42 40.62 o 3 3 1 15930.99 16047.33 222.12 o 4 3 1 463.44 470.89 29.21 o 5 3 1 5268.13 5046.74 119.23 o 6 3 1 10.45 -30.86 54.20 o 7 3 1 2170.33 2207.02 96.63 o 8 3 1 1.45 47.45 62.63 o 9 3 1 911.05 834.13 54.54 o 10 3 1 1.00 12.12 80.66 o 11 3 1 388.38 337.88 50.38 o -11 4 1 181.37 117.43 104.76 o -10 4 1 635.96 650.43 52.28 o -9 4 1 128.79 181.95 42.01 o -8 4 1 2325.42 2207.03 115.76 o -7 4 1 582.09 639.24 39.05 o -6 4 1 6744.71 6678.62 158.00 o -5 4 1 628.96 662.17 39.89 o -4 4 1 12600.79 12852.23 212.55 o -3 4 1 705.38 727.18 42.93 o -2 4 1 18261.81 19020.41 264.03 o -1 4 1 1161.89 1197.80 61.19 o 0 4 1 14285.58 14246.30 151.09 o 1 4 1 1127.94 964.16 57.65 o 2 4 1 9566.09 9436.38 161.02 o 3 4 1 2431.56 2494.56 83.10 o 4 4 1 3389.39 3257.25 99.78 o 5 4 1 968.03 950.55 54.06 o 6 4 1 1859.24 1781.06 90.28 o 7 4 1 269.78 264.42 34.99 o 8 4 1 427.57 420.96 40.61 o 9 4 1 69.69 151.58 38.98 o 10 4 1 173.25 162.66 93.55 o 11 4 1 102.41 155.82 91.18 o -10 5 1 271.59 365.33 49.90 o -9 5 1 295.54 286.73 48.45 o -8 5 1 565.10 561.55 46.90 o -7 5 1 1305.64 1205.86 69.07 o -6 5 1 1926.51 1821.15 104.27 o -5 5 1 2334.77 2379.89 105.66 o -4 5 1 3961.30 3904.88 121.11 o -3 5 1 2645.51 2997.92 104.15 o -2 5 1 5606.97 5526.55 135.05 o -1 5 1 6208.12 6393.31 144.07 o 0 5 1 3664.25 3561.22 75.85 o 1 5 1 4361.77 4177.27 109.41 o 2 5 1 2411.02 2210.45 85.85 o 3 5 1 570.51 631.59 37.18 o 4 5 1 1562.81 1418.35 84.74 o 5 5 1 903.10 841.90 45.87 o 6 5 1 716.43 691.84 45.30 o 7 5 1 68.66 24.83 75.46 o 8 5 1 207.34 261.32 42.05 o 9 5 1 5.48 121.41 87.06 o 10 5 1 61.52 129.26 93.65 o -9 6 1 235.81 256.85 50.64 o -8 6 1 111.36 134.41 92.83 o -7 6 1 694.89 720.85 49.42 o -6 6 1 346.56 336.19 43.82 o -5 6 1 1604.91 1586.54 74.41 o -4 6 1 886.93 891.39 52.62 o -3 6 1 3053.54 3224.25 117.20 o -2 6 1 749.43 860.65 47.00 o -1 6 1 3347.07 3327.68 118.03 o 0 6 1 705.58 775.83 34.16 o 1 6 1 2598.65 2542.91 101.89 o 2 6 1 542.48 549.07 35.56 o 3 6 1 1932.33 1884.57 97.87 o 4 6 1 21.65 39.41 69.49 o 5 6 1 889.81 794.24 43.94 o 6 6 1 74.34 74.99 74.40 o 7 6 1 228.53 245.91 40.68 o 8 6 1 116.34 86.21 98.87 o 9 6 1 72.13 20.16 99.14 o -7 7 1 94.81 154.95 98.40 o -6 7 1 1346.37 1415.51 83.75 o -5 7 1 17.55 28.20 79.88 o -4 7 1 2790.65 2639.04 129.87 o -3 7 1 0.26 74.00 75.41 o -2 7 1 1942.68 2110.57 108.66 o -1 7 1 414.52 502.88 41.95 o 0 7 1 3452.72 3359.11 103.58 o 1 7 1 216.67 247.80 35.89 o 2 7 1 1536.63 1428.17 70.47 o 3 7 1 24.82 25.92 76.35 o 4 7 1 1154.26 1041.20 68.77 o 5 7 1 33.31 89.77 83.84 o 6 7 1 407.38 412.75 46.81 o 7 7 1 4.48 34.82 90.39 o -5 8 1 797.82 864.43 56.76 o -4 8 1 290.41 251.26 48.80 o -3 8 1 1628.40 1599.73 86.61 o -2 8 1 561.79 443.41 50.62 o -1 8 1 2018.93 2094.89 124.13 o 0 8 1 362.49 302.55 42.10 o 1 8 1 1526.30 1457.20 78.71 o 2 8 1 472.45 430.29 45.56 o 3 8 1 709.50 757.65 50.91 o 4 8 1 307.81 207.09 48.02 o 5 8 1 460.90 500.54 52.11 o -1 9 1 488.91 457.82 56.54 o 0 9 1 207.72 133.85 45.74 o 1 9 1 550.31 472.65 51.92 o -12 0 2 606.47 484.93 54.12 o -10 0 2 1350.77 1238.07 72.57 o -8 0 2 8539.75 8055.58 177.27 o -6 0 2 11144.02 10854.15 184.46 o -4 0 2 11138.26 11123.36 165.55 o -2 0 2 16382.35 15914.38 189.97 o 0 0 2 21815.27 20431.92 322.77 o 2 0 2 97.13 96.40 10.24 o 4 0 2 6147.68 5735.93 104.01 o 6 0 2 2944.93 2818.46 87.11 o 8 0 2 750.41 773.48 51.44 o 10 0 2 411.35 432.00 40.45 o 12 0 2 134.95 148.65 100.52 o -12 1 2 94.75 33.41 107.26 o -11 1 2 367.36 300.06 48.69 o -10 1 2 671.17 619.27 46.83 o -9 1 2 1945.03 1957.10 103.88 o -8 1 2 1854.89 1943.58 97.72 o -7 1 2 5063.49 4720.14 125.56 o -6 1 2 2770.04 2871.41 91.21 o -5 1 2 11579.60 11330.65 179.22 o -4 1 2 5654.23 6131.32 112.70 o -3 1 2 9055.47 9316.42 136.86 o -2 1 2 12427.03 12956.93 164.65 o -1 1 2 7311.88 7429.86 103.35 o 0 1 2 5702.91 5768.27 124.21 o 1 1 2 17901.35 17123.11 198.83 o 2 1 2 5988.68 5470.11 87.65 o 3 1 2 91.90 106.94 13.10 o 4 1 2 178.10 178.64 16.32 o 5 1 2 58.56 75.54 38.63 o 6 1 2 481.26 485.00 29.52 o 7 1 2 1179.73 1145.42 74.67 o 8 1 2 132.74 65.35 60.36 o 9 1 2 217.45 256.19 34.95 o 10 1 2 169.45 144.93 80.60 o 11 1 2 143.01 49.50 89.66 o 12 1 2 26.29 114.00 93.73 o -11 2 2 226.38 260.50 47.38 o -10 2 2 188.22 163.29 42.52 o -9 2 2 921.73 862.03 52.62 o -8 2 2 951.56 908.77 60.56 o -7 2 2 2923.84 2830.28 104.12 o -6 2 2 2144.49 2405.57 89.76 o -5 2 2 4675.62 4748.09 112.35 o -4 2 2 480.80 447.87 26.07 o -3 2 2 1821.71 1753.48 57.27 o -2 2 2 5393.32 5698.37 100.35 o -1 2 2 562.53 584.18 35.57 o 0 2 2 876.37 858.39 28.85 o 1 2 2 6296.33 6135.51 99.69 o 2 2 2 53.56 12.28 25.81 o 3 2 2 196.44 202.35 15.46 o 4 2 2 219.42 231.78 19.07 o 5 2 2 1349.08 1351.24 62.47 o 6 2 2 24.24 13.84 47.53 o 7 2 2 1024.67 1089.95 70.95 o 8 2 2 6.19 8.59 63.72 o 9 2 2 570.73 561.24 39.99 o 10 2 2 5.10 10.90 79.06 o 11 2 2 80.32 163.54 86.52 o -11 3 2 25.03 96.82 86.35 o -10 3 2 715.09 736.29 50.75 o -9 3 2 64.34 74.63 75.89 o -8 3 2 2568.81 2608.50 111.97 o -7 3 2 469.34 520.75 35.67 o -6 3 2 3988.72 4075.07 120.35 o -5 3 2 843.93 1002.41 48.71 o -4 3 2 7274.61 7449.81 143.04 o -3 3 2 319.70 340.59 22.61 o -2 3 2 7540.80 7850.54 136.03 o -1 3 2 438.96 460.09 28.78 o 0 3 2 3480.59 3544.76 60.95 o 1 3 2 160.98 165.49 16.48 o 2 3 2 1511.74 1452.96 55.81 o 3 3 2 581.83 615.73 32.99 o 4 3 2 110.08 81.47 41.58 o 5 3 2 69.48 72.95 44.55 o 6 3 2 62.31 91.50 48.40 o 7 3 2 22.82 11.53 61.29 o 8 3 2 54.44 22.00 69.49 o 9 3 2 14.38 -66.20 76.78 o 10 3 2 56.42 123.18 82.16 o 11 3 2 33.01 40.55 93.88 o -11 4 2 328.69 391.95 50.92 o -10 4 2 3.28 93.29 51.02 o -9 4 2 1139.92 1160.86 74.39 o -8 4 2 118.02 143.51 76.80 o -7 4 2 2350.04 2352.15 108.71 o -6 4 2 5.68 41.88 63.18 o -5 4 2 4655.69 5025.28 130.48 o -4 4 2 265.29 355.43 29.27 o -3 4 2 4988.91 4916.62 118.63 o -2 4 2 164.55 172.92 23.54 o -1 4 2 3976.13 3784.32 101.34 o 0 4 2 233.99 268.13 16.49 o 1 4 2 3149.13 2977.50 87.08 o 2 4 2 371.76 391.07 23.27 o 3 4 2 2067.28 2011.82 78.86 o 4 4 2 112.35 143.79 25.02 o 5 4 2 457.51 468.65 30.61 o 6 4 2 35.87 39.53 55.81 o 7 4 2 484.02 488.39 38.34 o 8 4 2 10.06 -72.27 74.04 o 9 4 2 259.33 250.67 43.66 o 10 4 2 7.12 33.18 88.90 o -10 5 2 384.06 169.60 113.58 o -9 5 2 237.22 -82.22 104.73 o -8 5 2 1050.72 965.98 61.42 o -7 5 2 535.60 653.39 44.31 o -6 5 2 2675.35 2916.35 121.40 o -5 5 2 656.21 713.57 40.20 o -4 5 2 3442.83 3447.06 116.77 o -3 5 2 855.98 957.28 52.83 o -2 5 2 2550.44 2607.08 97.57 o -1 5 2 1007.89 1101.01 70.73 o 0 5 2 1692.26 1549.33 68.09 o 1 5 2 1764.50 1709.35 79.49 o 2 5 2 638.62 547.95 35.22 o 3 5 2 1293.11 1256.03 77.44 o 4 5 2 1117.44 1119.58 55.75 o 5 5 2 197.36 215.24 32.75 o 6 5 2 264.16 319.88 37.82 o 7 5 2 291.84 302.08 39.31 o 8 5 2 499.00 513.78 45.17 o 9 5 2 301.90 220.51 46.13 o 10 5 2 166.88 266.12 49.42 o -9 6 2 182.16 219.30 50.95 o -8 6 2 1012.74 987.87 65.22 o -7 6 2 103.76 113.42 88.56 o -6 6 2 2184.66 2071.88 122.10 o -5 6 2 434.01 479.11 41.55 o -4 6 2 2873.99 2821.13 119.31 o -3 6 2 1146.09 1144.14 64.04 o -2 6 2 3374.70 3562.13 123.66 o -1 6 2 384.45 349.98 35.47 o 0 6 2 2654.82 2721.45 77.89 o 1 6 2 72.07 70.75 30.63 o 2 6 2 1993.40 1884.33 96.59 o 3 6 2 433.38 405.68 34.61 o 4 6 2 507.76 473.88 38.34 o 5 6 2 1.82 59.65 68.15 o 6 6 2 658.33 586.60 45.30 o 7 6 2 3.13 -85.53 85.53 o 8 6 2 236.24 291.02 44.80 o 9 6 2 0.76 56.00 96.43 o -7 7 2 677.62 665.52 58.83 o -6 7 2 8.62 -62.31 99.57 o -5 7 2 848.94 712.86 51.70 o -4 7 2 25.94 -13.92 82.78 o -3 7 2 1079.47 1151.96 68.57 o -2 7 2 85.54 52.59 77.03 o -1 7 2 1216.24 1186.36 69.69 o 0 7 2 372.88 373.56 29.56 o 1 7 2 429.64 381.88 38.77 o 2 7 2 173.34 156.35 36.28 o 3 7 2 649.73 698.70 42.08 o 4 7 2 58.87 30.08 79.57 o 5 7 2 453.27 458.61 44.97 o 6 7 2 79.31 -91.89 91.89 o 7 7 2 158.12 205.92 47.46 o -5 8 2 97.51 146.17 97.34 o -4 8 2 371.34 433.99 51.94 o -3 8 2 77.63 157.66 44.79 o -2 8 2 362.76 416.65 47.55 o -1 8 2 329.91 261.79 48.88 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