#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237105.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_2237105_Fobs loop_ _publ_author_name 'Muller, Alfred' 'Holzapfel, Cedric W.' _publ_section_title ; (Biphenyl-2,2'-diyl)di-tert-butylphosphonium trifluoromethanesulfonate ; _journal_coeditor_code AA2079 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o20 _journal_volume 69 _journal_year 2013 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.1339 _cell_length_b 12.1339 _cell_length_c 30.0573 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7479 _[local]_cod_data_source_file aa2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9fch1m_0m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.98 _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+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-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 1 1 0 140.82 205.89 8.07 o 0 2 0 126014.21 111020.85 3899.05 o 1 2 0 4537.52 4641.09 102.69 o 2 2 0 99.72 91.04 9.78 o 1 3 0 31583.15 30013.74 455.62 o 2 3 0 514.06 583.02 16.63 o 3 3 0 1889.46 1547.98 36.66 o 0 4 0 706.70 598.72 34.64 o 1 4 0 504.94 503.87 17.89 o 2 4 0 4195.15 3459.05 61.33 o 3 4 0 2250.46 2144.99 43.16 o 4 4 0 2950.90 2792.25 88.19 o 1 5 0 11591.43 11436.02 191.82 o 2 5 0 49.25 67.82 10.38 o 3 5 0 1300.44 1057.11 34.95 o 4 5 0 5.71 14.16 15.60 o 5 5 0 690.72 620.37 101.58 o 0 6 0 0.27 -7.49 17.82 o 1 6 0 1035.21 1039.00 73.07 o 2 6 0 25.61 82.08 15.72 o 3 6 0 1229.48 1185.29 60.73 o 4 6 0 549.67 564.08 57.69 o 5 6 0 2.40 -14.75 25.00 o 6 6 0 3452.30 3423.93 119.35 o 1 7 0 5245.57 5222.83 184.44 o 2 7 0 97.36 140.66 26.34 o 3 7 0 233.09 248.63 22.28 o 4 7 0 835.60 795.37 34.65 o 5 7 0 303.33 243.08 26.94 o 6 7 0 949.34 899.18 38.57 o 7 7 0 44.72 26.56 36.73 o 0 8 0 450.67 403.70 53.85 o 1 8 0 104.20 123.31 23.46 o 2 8 0 583.38 582.48 36.46 o 3 8 0 13.14 36.18 28.86 o 4 8 0 3553.36 3388.48 84.83 o 5 8 0 549.18 500.29 31.84 o 6 8 0 4035.62 3897.48 93.04 o 7 8 0 3281.94 3012.44 79.50 o 8 8 0 611.55 549.92 54.35 o 1 9 0 2279.76 2316.32 69.27 o 2 9 0 144.39 145.12 38.94 o 3 9 0 390.61 458.84 38.01 o 4 9 0 45.34 59.01 29.11 o 5 9 0 295.26 292.66 29.53 o 6 9 0 10.08 3.19 43.91 o 7 9 0 165.36 133.21 29.66 o 8 9 0 636.10 595.76 60.41 o 9 9 0 2818.44 2915.17 171.53 o 0 10 0 150.78 145.05 47.53 o 1 10 0 59.74 15.43 28.18 o 2 10 0 1997.91 2184.23 71.40 o 3 10 0 6.34 -7.75 32.80 o 4 10 0 3576.71 3418.75 91.82 o 5 10 0 12.29 9.50 32.34 o 6 10 0 830.25 950.02 50.75 o 7 10 0 0.26 -24.37 29.43 o 8 10 0 99.27 129.74 35.88 o 9 10 0 5.93 23.22 60.44 o 10 10 0 266.76 166.65 68.43 o 1 11 0 1043.72 1198.91 55.54 o 2 11 0 11.33 -15.19 32.64 o 3 11 0 356.28 340.54 42.95 o 4 11 0 3.61 -4.15 32.84 o 5 11 0 126.12 138.38 40.42 o 6 11 0 50.94 -36.14 36.14 o 7 11 0 108.14 160.98 39.26 o 8 11 0 12.41 -23.73 38.14 o 9 11 0 839.94 850.42 88.59 o 10 11 0 10.97 -14.20 42.61 o 11 11 0 24.14 67.02 66.23 o 0 12 0 100.22 186.13 53.29 o 1 12 0 14.40 27.68 35.71 o 2 12 0 134.52 163.24 37.09 o 3 12 0 20.41 -32.75 59.13 o 4 12 0 0.83 11.29 35.97 o 5 12 0 6.30 58.95 41.89 o 6 12 0 2.85 73.72 42.86 o 7 12 0 15.72 -33.31 41.07 o 8 12 0 33.60 31.77 47.95 o 9 12 0 83.14 124.13 44.25 o 10 12 0 0.00 100.18 49.75 o 1 13 0 49.24 15.92 47.61 o 2 13 0 1.04 10.01 38.20 o 3 13 0 350.80 320.61 51.14 o 4 13 0 2.30 -31.36 57.13 o 5 13 0 176.23 203.69 58.00 o 6 13 0 30.10 34.23 47.00 o 7 13 0 81.07 104.97 59.27 o 8 13 0 256.43 232.24 54.79 o 9 13 0 87.85 161.19 87.17 o 0 14 0 318.00 163.14 64.33 o 1 14 0 27.73 74.31 49.13 o 2 14 0 67.05 74.75 44.20 o 3 14 0 63.22 97.39 49.14 o 4 14 0 0.34 -36.55 49.14 o 5 14 0 6.01 -23.33 47.07 o 6 14 0 127.04 86.42 53.19 o 7 14 0 149.71 198.76 60.74 o 8 14 0 83.50 138.10 58.01 o 1 15 0 211.26 251.93 47.03 o 2 15 0 59.06 98.73 57.44 o 3 15 0 170.28 213.05 52.95 o 4 15 0 123.49 140.04 59.41 o 5 15 0 35.10 -53.74 53.99 o 6 15 0 2.68 -44.90 59.31 o 0 16 0 10.37 -30.14 145.44 o 1 16 0 44.88 86.60 56.47 o 2 16 0 0.99 -1.44 61.10 o 0 1 1 123.06 131.43 9.01 o 1 1 1 469.30 435.08 9.40 o -1 2 1 57.79 79.19 7.41 o 0 2 1 26694.33 25022.73 722.54 o 1 2 1 58.87 70.57 10.05 o 2 2 1 3.48 4.03 8.16 o -2 3 1 2244.56 2202.68 42.04 o -1 3 1 1965.34 2182.16 41.46 o 0 3 1 72.71 80.63 12.79 o 1 3 1 1968.69 2172.40 38.36 o 2 3 1 2251.55 2203.73 47.13 o 3 3 1 2153.11 2095.73 37.87 o -3 4 1 2659.96 2659.67 51.72 o -2 4 1 2826.93 2833.60 53.85 o -1 4 1 1607.47 1644.32 43.87 o 0 4 1 91.82 82.13 12.44 o 1 4 1 1634.26 1756.42 38.46 o 2 4 1 2843.47 2802.88 53.59 o 3 4 1 2615.35 2543.47 44.93 o 4 4 1 3616.96 3626.10 64.13 o -4 5 1 6219.46 5831.30 116.73 o -3 5 1 485.44 512.37 59.45 o -2 5 1 2520.47 2439.09 51.49 o -1 5 1 1072.36 1191.65 37.51 o 0 5 1 14.50 -3.59 10.63 o 1 5 1 1069.03 1140.91 30.60 o 2 5 1 2472.95 2195.42 43.19 o 3 5 1 485.68 487.66 18.01 o 4 5 1 6262.33 5778.53 92.50 o 5 5 1 1569.33 1611.69 59.61 o -5 6 1 2339.71 2286.25 60.03 o -4 6 1 185.19 218.58 25.36 o -3 6 1 1793.03 1866.62 50.10 o -2 6 1 1108.43 1260.15 43.04 o -1 6 1 668.68 718.53 36.86 o 0 6 1 2815.82 2997.26 62.18 o 1 6 1 675.00 638.78 25.23 o 2 6 1 1103.86 1201.70 61.55 o 3 6 1 1760.58 1813.41 35.08 o 4 6 1 185.12 197.83 15.35 o 5 6 1 2272.51 2245.08 58.61 o 6 6 1 189.12 198.91 25.58 o -6 7 1 127.60 116.21 39.10 o -5 7 1 190.24 154.87 24.91 o -4 7 1 253.36 282.42 27.21 o -3 7 1 146.03 136.78 24.89 o -2 7 1 1355.61 1343.19 46.98 o -1 7 1 5295.70 5317.66 112.99 o 0 7 1 1562.91 1723.28 61.15 o 1 7 1 5316.54 5320.81 106.54 o 2 7 1 1333.65 1312.88 37.22 o 3 7 1 143.43 125.57 14.38 o 4 7 1 262.44 347.77 26.94 o 5 7 1 187.31 153.14 24.99 o 6 7 1 130.08 162.31 22.60 o 7 7 1 285.34 281.30 31.19 o -7 8 1 245.82 251.89 31.77 o -6 8 1 836.43 827.65 41.32 o -5 8 1 1698.43 1670.27 51.89 o -4 8 1 308.11 286.14 26.39 o -3 8 1 668.64 592.38 56.75 o -2 8 1 798.24 816.17 54.32 o -1 8 1 915.87 949.96 56.73 o 0 8 1 5696.87 5617.15 106.38 o 1 8 1 909.62 975.44 48.23 o 2 8 1 813.59 835.21 24.75 o 3 8 1 660.71 680.68 75.64 o 4 8 1 308.85 276.47 26.77 o 5 8 1 1683.64 1611.52 50.99 o 6 8 1 851.70 784.87 40.62 o 7 8 1 245.71 242.73 31.96 o 8 8 1 1779.01 1826.33 59.78 o -8 9 1 130.60 134.78 34.92 o -7 9 1 133.88 126.48 29.16 o -6 9 1 640.15 592.55 39.57 o -5 9 1 163.97 242.17 28.03 o -4 9 1 712.80 707.58 42.29 o -3 9 1 349.19 365.53 35.07 o -2 9 1 180.80 185.84 30.76 o -1 9 1 1245.15 1309.60 102.88 o 0 9 1 349.06 350.99 30.63 o 1 9 1 1236.60 1206.17 49.56 o 2 9 1 178.70 206.37 36.86 o 3 9 1 336.55 366.05 52.40 o 4 9 1 713.69 802.87 45.51 o 5 9 1 161.75 134.87 26.25 o 6 9 1 648.50 631.25 38.07 o 7 9 1 135.77 131.21 29.23 o 8 9 1 134.07 91.24 33.64 o 9 9 1 313.84 407.56 42.66 o -9 10 1 132.95 140.62 36.31 o -8 10 1 438.32 422.89 42.02 o -7 10 1 205.21 212.28 35.45 o -6 10 1 453.64 505.64 39.48 o -5 10 1 231.55 262.05 38.63 o -4 10 1 37.75 96.23 31.17 o -3 10 1 491.81 494.94 42.47 o -2 10 1 1578.15 1516.42 57.43 o -1 10 1 217.99 257.91 40.06 o 0 10 1 573.82 510.77 41.29 o 1 10 1 218.45 297.25 40.38 o 2 10 1 1576.42 1494.37 58.55 o 3 10 1 495.72 457.65 44.53 o 4 10 1 34.95 26.25 30.22 o 5 10 1 235.50 240.11 46.38 o 6 10 1 444.21 323.69 37.59 o 7 10 1 207.73 235.04 32.75 o 8 10 1 429.57 498.83 58.27 o 9 10 1 135.26 116.72 37.18 o 10 10 1 5.59 43.33 42.68 o -10 11 1 13.59 2.68 43.80 o -9 11 1 45.24 10.31 37.84 o -8 11 1 11.65 1.80 39.49 o -7 11 1 213.82 165.55 43.07 o -6 11 1 9.64 -5.77 62.11 o -5 11 1 262.16 323.33 41.44 o -4 11 1 7.05 6.01 31.10 o -3 11 1 5.04 -35.22 35.22 o -2 11 1 251.62 296.53 70.67 o -1 11 1 270.76 277.52 94.06 o 0 11 1 133.68 103.54 36.70 o 1 11 1 273.61 274.58 35.23 o 2 11 1 247.63 206.42 37.48 o 3 11 1 5.88 -26.01 36.86 o 4 11 1 7.43 7.97 30.46 o 5 11 1 266.94 251.09 41.35 o 6 11 1 9.67 87.75 41.57 o 7 11 1 213.03 211.34 37.09 o 8 11 1 12.30 -17.05 39.08 o 9 11 1 44.87 74.14 36.25 o 10 11 1 12.95 -1.75 49.36 o 11 11 1 17.18 3.37 49.53 o -10 12 1 3.76 12.11 66.29 o -9 12 1 121.06 68.87 50.94 o -8 12 1 66.92 62.83 45.45 o -7 12 1 32.75 -2.38 46.47 o -6 12 1 126.21 62.72 41.40 o -5 12 1 46.90 12.15 59.61 o -4 12 1 341.29 291.87 43.89 o -3 12 1 30.82 46.92 37.90 o -2 12 1 95.69 113.02 46.79 o -1 12 1 105.05 108.93 44.55 o 0 12 1 74.04 63.76 35.61 o 1 12 1 105.38 162.41 38.49 o 2 12 1 97.57 98.52 36.69 o 3 12 1 31.84 59.68 51.12 o 4 12 1 334.01 426.40 51.46 o 5 12 1 48.95 38.25 54.63 o 6 12 1 124.73 166.52 74.67 o 7 12 1 32.29 -47.59 47.59 o 8 12 1 64.35 24.12 47.26 o 9 12 1 118.18 138.97 69.92 o 10 12 1 3.14 71.13 48.72 o -9 13 1 70.13 99.97 86.21 o -8 13 1 21.05 47.52 54.25 o -7 13 1 39.63 72.93 50.36 o -6 13 1 203.88 227.33 64.90 o -5 13 1 1.51 -10.57 46.66 o -4 13 1 149.16 139.83 47.75 o -3 13 1 41.18 54.50 45.58 o -2 13 1 38.25 65.90 38.20 o -1 13 1 56.76 46.84 79.32 o 0 13 1 53.83 32.59 38.85 o 1 13 1 55.52 50.09 48.65 o 2 13 1 38.49 27.03 36.57 o 3 13 1 38.91 34.96 45.71 o 4 13 1 147.90 187.60 53.51 o 5 13 1 1.74 20.96 46.10 o 6 13 1 205.56 157.05 47.91 o 7 13 1 38.47 19.96 65.54 o 8 13 1 21.50 11.46 54.96 o 9 13 1 68.96 117.68 74.67 o -8 14 1 31.95 36.61 53.87 o -7 14 1 51.53 -12.64 85.09 o -6 14 1 0.26 -52.09 52.09 o -5 14 1 143.51 55.35 73.71 o -4 14 1 7.59 -26.52 49.24 o -3 14 1 124.18 169.05 48.13 o -2 14 1 41.38 64.88 46.39 o -1 14 1 211.59 172.65 52.69 o 0 14 1 21.54 78.64 89.74 o 1 14 1 214.61 282.50 52.22 o 2 14 1 38.86 7.77 91.18 o 3 14 1 125.97 161.37 49.79 o 4 14 1 7.46 22.73 44.94 o 5 14 1 145.11 100.39 66.64 o 6 14 1 0.33 -52.07 74.83 o 7 14 1 52.83 7.39 56.39 o 8 14 1 32.20 -26.40 56.61 o -6 15 1 163.55 154.80 61.39 o -5 15 1 40.54 65.46 58.05 o -4 15 1 130.42 102.69 55.75 o -3 15 1 27.44 61.40 49.27 o -2 15 1 88.00 26.40 57.21 o -1 15 1 21.49 81.52 46.04 o 0 15 1 138.61 188.54 57.51 o 1 15 1 21.86 -18.32 63.30 o 2 15 1 85.89 120.39 80.90 o 3 15 1 27.22 121.16 53.08 o 4 15 1 128.07 113.82 59.36 o 5 15 1 40.00 37.87 58.59 o 6 15 1 161.64 104.74 62.13 o -2 16 1 10.41 -2.34 61.92 o -1 16 1 114.36 49.54 56.26 o 0 16 1 16.34 -53.83 62.47 o 1 16 1 115.28 30.43 56.17 o 2 16 1 9.75 -27.45 58.72 o 0 1 2 7.62 19.25 3.68 o 1 1 2 149.63 144.89 6.25 o -1 2 2 4719.65 4627.86 64.42 o 0 2 2 3237.90 2904.01 46.84 o 1 2 2 4714.13 4507.26 64.43 o 2 2 2 108.61 116.34 12.85 o -2 3 2 1419.58 1365.44 38.73 o -1 3 2 1419.00 1322.71 33.57 o 0 3 2 476.29 425.41 14.03 o 1 3 2 1438.14 1320.73 26.95 o 2 3 2 1425.29 1365.30 29.89 o 3 3 2 51.62 35.87 11.73 o -3 4 2 2018.71 2026.45 42.55 o -2 4 2 694.78 720.92 20.03 o -1 4 2 812.52 772.37 23.40 o 0 4 2 1202.49 1116.87 24.83 o 1 4 2 804.20 797.32 25.66 o 2 4 2 714.67 713.08 22.36 o 3 4 2 2024.53 2033.98 42.78 o 4 4 2 136.22 109.71 12.29 o -4 5 2 1448.54 1465.75 33.16 o -3 5 2 1620.29 1728.46 36.46 o -2 5 2 2518.49 2671.24 53.65 o -1 5 2 1799.11 1921.53 39.80 o 0 5 2 1152.75 1318.02 34.71 o 1 5 2 1757.58 1985.21 44.70 o 2 5 2 2494.25 2559.68 48.17 o 3 5 2 1601.20 1632.32 37.82 o 4 5 2 1433.21 1472.84 32.77 o 5 5 2 14.71 9.95 13.02 o -5 6 2 219.42 246.37 23.39 o -4 6 2 1636.97 1649.06 48.99 o -3 6 2 2865.79 2688.52 64.05 o -2 6 2 164.24 131.90 22.72 o -1 6 2 359.37 356.71 26.91 o 0 6 2 7.47 32.64 15.70 o 1 6 2 354.30 436.81 22.94 o 2 6 2 171.69 196.90 18.47 o 3 6 2 2832.52 2700.41 55.69 o 4 6 2 1628.04 1691.64 36.64 o 5 6 2 214.75 242.83 17.94 o 6 6 2 311.01 297.30 27.65 o -6 7 2 1127.91 1162.80 43.91 o -5 7 2 374.42 406.73 29.56 o -4 7 2 1363.18 1386.16 44.60 o -3 7 2 280.93 290.64 31.41 o -2 7 2 1753.60 1625.88 52.07 o -1 7 2 288.73 304.29 26.20 o 0 7 2 4940.08 4827.65 92.85 o 1 7 2 286.92 314.98 25.06 o 2 7 2 1787.66 1755.86 45.31 o 3 7 2 286.26 319.69 19.73 o 4 7 2 1383.52 1322.35 31.24 o 5 7 2 372.88 361.27 23.80 o 6 7 2 1141.78 1130.53 42.29 o 7 7 2 597.28 584.42 37.63 o -7 8 2 34.69 36.59 27.67 o -6 8 2 498.48 490.52 36.39 o -5 8 2 345.91 295.76 27.22 o -4 8 2 233.76 237.60 31.89 o -3 8 2 2983.09 3087.52 112.82 o -2 8 2 154.87 160.79 27.31 o -1 8 2 2495.23 2492.13 59.12 o 0 8 2 412.36 392.45 35.91 o 1 8 2 2503.60 2441.51 58.01 o 2 8 2 160.80 176.51 20.21 o 3 8 2 2964.13 3065.45 68.49 o 4 8 2 232.86 265.81 19.24 o 5 8 2 335.59 283.53 26.10 o 6 8 2 504.29 404.83 33.43 o 7 8 2 35.06 -9.89 25.70 o 8 8 2 20.81 40.30 26.50 o -8 9 2 94.44 99.22 49.03 o -7 9 2 199.38 160.12 51.51 o -6 9 2 528.55 602.66 40.61 o -5 9 2 336.52 324.65 30.24 o -4 9 2 300.88 342.07 36.52 o -3 9 2 486.83 513.40 36.12 o -2 9 2 46.56 19.02 27.26 o -1 9 2 1722.83 1896.20 62.46 o 0 9 2 5.74 53.41 32.18 o 1 9 2 1721.51 1670.13 116.34 o 2 9 2 43.36 5.43 27.88 o 3 9 2 483.10 483.84 38.84 o 4 9 2 305.40 326.60 36.18 o 5 9 2 351.44 256.15 44.27 o 6 9 2 524.56 565.23 38.73 o 7 9 2 203.85 197.68 37.98 o 8 9 2 94.67 80.68 33.59 o 9 9 2 42.40 4.68 33.58 o -9 10 2 12.33 70.53 36.14 o -8 10 2 54.06 81.51 35.16 o -7 10 2 224.24 238.47 41.41 o -6 10 2 492.96 585.32 47.52 o -5 10 2 78.50 13.77 35.19 o -4 10 2 48.39 72.80 32.21 o -3 10 2 63.91 12.55 36.06 o -2 10 2 1084.07 1069.86 49.84 o -1 10 2 68.31 62.75 29.21 o 0 10 2 5274.29 5006.56 120.96 o 1 10 2 68.59 91.98 29.29 o 2 10 2 1103.75 1100.38 65.27 o 3 10 2 63.39 29.14 35.46 o 4 10 2 51.61 160.20 33.65 o 5 10 2 79.95 141.68 35.80 o 6 10 2 502.54 531.40 42.81 o 7 10 2 225.05 227.48 31.48 o 8 10 2 53.34 124.34 35.90 o 9 10 2 12.28 13.46 34.63 o 10 10 2 3.07 5.79 44.73 o -10 11 2 12.16 120.91 42.62 o -9 11 2 55.98 2.96 50.85 o -8 11 2 56.38 45.33 39.48 o -7 11 2 62.42 78.26 55.60 o -6 11 2 9.56 -48.39 48.39 o -5 11 2 144.03 204.10 47.91 o -4 11 2 463.68 447.09 43.30 o -3 11 2 131.81 85.03 35.86 o -2 11 2 409.74 473.32 98.18 o -1 11 2 507.05 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