#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233033.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_2233033_Fobs loop_ _publ_author_name 'Ibrahim, Hamisu' 'Koorbanally, Neil' 'Ramjugernath, Deresh' 'Bala, Muhammad D.' 'Nyamori, Vincent O.' _publ_section_title ; [1,4-Phenylenebis(methylene)]bis(triphenylphosphonium) bis(tetrafluoroborate) ; _journal_coeditor_code YK2028 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3391 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.898 _cell_angle_gamma 90.000 _cell_length_a 21.8874 _cell_length_b 14.4610 _cell_length_c 15.2818 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file yk2028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9m_kznd_hi3_0f in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.35 _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' 'x+1/2, y+1/2, z' 'x+1/2, -y+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 0 0 12172.28 11841.36 151.66 o 4 0 0 18644.44 18297.24 358.89 o 6 0 0 1552.63 1541.93 32.44 o 8 0 0 12354.59 13092.81 122.92 o 10 0 0 1071.15 1138.17 44.92 o 12 0 0 4131.48 3974.65 86.05 o 14 0 0 5847.46 6075.46 134.18 o 16 0 0 1689.90 1824.96 86.37 o 18 0 0 8.87 -12.72 29.45 o 20 0 0 431.45 419.84 64.32 o 22 0 0 34.85 79.80 64.67 o 24 0 0 15.01 -31.37 59.73 o 1 1 0 9524.13 9501.82 78.67 o 3 1 0 465.13 308.89 8.92 o 5 1 0 4333.28 4856.36 68.32 o 7 1 0 10.24 9.89 7.15 o 9 1 0 229.50 142.95 21.00 o 11 1 0 525.51 453.27 26.60 o 13 1 0 56.38 59.91 17.53 o 15 1 0 812.71 754.97 41.12 o 17 1 0 44.32 84.04 23.29 o 19 1 0 272.99 240.03 31.68 o 21 1 0 10.95 21.64 32.51 o 23 1 0 270.13 172.15 80.44 o 0 2 0 31207.70 29492.07 212.20 o 2 2 0 58580.07 62028.51 352.01 o 4 2 0 3552.45 3799.02 27.95 o 6 2 0 2461.24 2569.42 30.51 o 8 2 0 727.38 891.85 26.33 o 10 2 0 3681.46 3831.47 54.70 o 12 2 0 1178.00 1072.84 37.65 o 14 2 0 833.07 707.63 33.64 o 16 2 0 3097.23 3221.66 73.15 o 18 2 0 13.94 30.71 22.03 o 20 2 0 154.80 143.75 38.00 o 22 2 0 23.70 -3.99 38.57 o 1 3 0 3656.15 3693.67 28.15 o 3 3 0 54328.20 55747.83 402.88 o 5 3 0 5500.04 5687.39 47.38 o 7 3 0 2728.64 2716.79 32.58 o 9 3 0 1281.74 1374.43 32.23 o 11 3 0 1108.22 1261.94 33.90 o 13 3 0 1052.73 1093.94 38.44 o 15 3 0 298.93 325.27 29.91 o 17 3 0 198.65 254.55 30.21 o 19 3 0 18.49 18.75 25.43 o 21 3 0 217.25 257.52 52.30 o 23 3 0 224.61 218.56 85.37 o 0 4 0 19810.98 20304.17 145.62 o 2 4 0 3089.54 3085.08 30.64 o 4 4 0 9835.92 10639.83 85.97 o 6 4 0 3465.84 3223.92 38.67 o 8 4 0 813.74 948.48 27.39 o 10 4 0 1463.81 1490.51 38.11 o 12 4 0 1881.77 1903.48 46.30 o 14 4 0 5194.64 5079.08 84.53 o 16 4 0 1657.39 1730.55 57.14 o 18 4 0 655.20 570.28 44.47 o 20 4 0 29.81 32.08 32.04 o 22 4 0 96.42 78.85 52.12 o 1 5 0 10888.38 12023.97 83.57 o 3 5 0 4851.34 4776.32 45.49 o 5 5 0 784.85 885.82 24.72 o 7 5 0 702.82 764.11 24.93 o 9 5 0 752.06 851.88 32.87 o 11 5 0 740.31 702.17 33.53 o 13 5 0 304.41 316.85 28.19 o 15 5 0 99.92 93.42 25.35 o 17 5 0 447.10 519.83 42.25 o 19 5 0 242.20 250.37 49.38 o 21 5 0 18.10 48.15 39.65 o 23 5 0 9.96 17.02 49.75 o 0 6 0 34447.04 34437.69 279.61 o 2 6 0 116.81 133.42 12.27 o 4 6 0 3144.04 3231.89 44.09 o 6 6 0 478.03 460.31 21.60 o 8 6 0 15.40 48.57 12.86 o 10 6 0 687.03 647.37 32.34 o 12 6 0 3775.72 3641.24 70.13 o 14 6 0 2728.26 2693.37 72.83 o 16 6 0 16.21 21.21 22.61 o 18 6 0 214.40 214.44 47.79 o 20 6 0 197.89 167.99 49.39 o 22 6 0 77.76 109.86 56.93 o 1 7 0 5354.10 6061.58 72.08 o 3 7 0 2251.60 2357.83 40.79 o 5 7 0 2652.43 2851.82 47.42 o 7 7 0 2307.40 2330.81 44.92 o 9 7 0 62.61 73.91 17.54 o 11 7 0 646.62 685.59 39.21 o 13 7 0 526.19 502.56 37.41 o 15 7 0 71.82 22.83 21.69 o 17 7 0 569.47 491.15 59.12 o 19 7 0 378.81 385.12 60.29 o 21 7 0 14.05 -22.05 38.11 o 0 8 0 46.07 25.48 25.19 o 2 8 0 22905.05 23195.60 148.01 o 4 8 0 7401.76 7381.48 93.69 o 6 8 0 502.86 498.72 30.91 o 8 8 0 162.80 265.92 25.68 o 10 8 0 2911.37 3101.44 71.17 o 12 8 0 1422.55 1309.66 52.96 o 14 8 0 274.94 329.33 34.45 o 16 8 0 557.34 669.75 64.75 o 18 8 0 67.29 85.85 40.77 o 20 8 0 73.40 108.28 48.24 o 1 9 0 358.98 275.12 24.27 o 3 9 0 10183.79 9756.26 103.69 o 5 9 0 79.55 60.09 18.76 o 7 9 0 28.35 49.98 19.56 o 9 9 0 17.05 8.27 17.68 o 11 9 0 1200.22 1072.45 49.00 o 13 9 0 763.50 763.37 54.16 o 15 9 0 337.17 362.35 44.80 o 17 9 0 413.82 389.59 59.33 o 19 9 0 204.92 206.88 57.94 o 21 9 0 222.74 196.55 65.43 o 0 10 0 3318.77 3147.97 96.04 o 2 10 0 168.27 131.62 21.10 o 4 10 0 401.50 415.37 29.24 o 6 10 0 207.43 230.23 27.44 o 8 10 0 835.56 908.56 44.63 o 10 10 0 215.80 204.69 28.58 o 12 10 0 1717.00 1778.99 75.71 o 14 10 0 490.00 446.54 48.24 o 16 10 0 231.60 180.42 48.04 o 18 10 0 314.59 187.04 51.97 o 20 10 0 201.81 237.36 59.56 o 1 11 0 6496.77 6592.78 94.92 o 3 11 0 854.42 777.50 38.94 o 5 11 0 2114.88 2082.02 63.12 o 7 11 0 122.09 91.27 24.56 o 9 11 0 1996.30 1878.81 61.86 o 11 11 0 761.56 766.58 56.29 o 13 11 0 570.36 650.94 55.75 o 15 11 0 233.04 251.49 52.81 o 17 11 0 73.07 96.71 46.17 o 19 11 0 169.00 143.39 55.05 o 0 12 0 56.27 31.96 25.76 o 2 12 0 426.36 405.24 32.21 o 4 12 0 940.72 876.33 42.60 o 6 12 0 195.86 207.44 29.96 o 8 12 0 32.65 67.29 29.27 o 10 12 0 524.62 541.19 50.88 o 12 12 0 454.02 375.02 47.33 o 14 12 0 410.54 489.11 63.77 o 16 12 0 412.27 379.27 63.10 o 18 12 0 170.57 274.13 71.51 o 1 13 0 1664.44 1523.12 51.09 o 3 13 0 284.80 301.63 30.86 o 5 13 0 430.71 332.24 35.42 o 7 13 0 2216.55 2304.10 86.64 o 9 13 0 827.30 786.37 59.12 o 11 13 0 496.80 488.29 52.55 o 13 13 0 410.20 446.32 63.31 o 15 13 0 308.28 321.80 62.14 o 17 13 0 75.64 103.98 59.04 o 0 14 0 826.25 920.41 62.35 o 2 14 0 1020.33 1058.08 46.65 o 4 14 0 209.07 196.00 32.77 o 6 14 0 945.87 955.22 62.75 o 8 14 0 675.91 665.92 57.99 o 10 14 0 691.60 641.97 58.63 o 12 14 0 27.74 26.08 38.86 o 14 14 0 266.61 250.59 58.58 o 16 14 0 102.36 190.01 63.92 o 1 15 0 492.64 458.11 36.96 o 3 15 0 170.35 162.18 28.32 o 5 15 0 474.71 510.03 52.56 o 7 15 0 23.18 18.38 30.04 o 9 15 0 225.75 271.69 46.64 o 11 15 0 584.31 592.95 61.56 o 13 15 0 324.33 295.18 68.92 o 0 16 0 2067.05 2267.71 98.76 o 2 16 0 766.20 776.21 50.45 o 4 16 0 251.18 254.10 40.79 o 6 16 0 100.92 57.44 35.26 o 8 16 0 70.52 99.43 39.49 o 10 16 0 2.04 -7.17 37.94 o 12 16 0 118.89 190.93 63.45 o 1 17 0 142.41 167.32 42.82 o 3 17 0 425.90 493.24 57.32 o 5 17 0 486.16 574.36 54.54 o 7 17 0 90.05 80.62 38.80 o 9 17 0 6.14 36.64 42.16 o 0 18 0 80.87 41.12 59.22 o 2 18 0 118.03 99.68 54.01 o 4 18 0 149.72 210.39 54.23 o 6 18 0 115.64 105.13 47.22 o 8 18 0 4.96 -3.72 49.69 o 1 19 0 213.63 296.71 87.68 o -23 1 1 796.38 808.10 75.02 o -21 1 1 545.59 576.54 48.81 o -19 1 1 279.63 305.78 35.18 o -17 1 1 400.11 398.29 34.65 o -15 1 1 2231.02 2261.28 86.89 o -13 1 1 1413.17 1333.18 42.77 o -11 1 1 2246.75 2063.03 55.75 o -9 1 1 1050.68 966.75 28.83 o -7 1 1 9411.23 9210.25 92.51 o -5 1 1 55863.70 54722.76 1074.02 o -3 1 1 11676.52 11208.69 69.48 o -1 1 1 2342.81 2197.42 64.94 o 1 1 1 718.59 753.73 11.53 o 3 1 1 2053.55 2007.05 33.45 o 5 1 1 5132.69 5197.90 47.21 o 7 1 1 11084.45 10630.63 106.78 o 9 1 1 64.97 54.29 11.67 o 11 1 1 453.13 479.99 23.85 o 13 1 1 1094.41 1013.32 37.63 o 15 1 1 1086.49 1081.31 45.29 o 17 1 1 942.55 977.70 46.84 o 19 1 1 615.56 690.21 58.55 o 21 1 1 441.74 483.09 66.73 o 23 1 1 130.72 146.71 56.17 o -24 2 1 37.60 35.93 65.21 o -22 2 1 12.10 -1.50 35.83 o -20 2 1 38.58 15.68 22.43 o -18 2 1 586.22 567.72 39.28 o -16 2 1 30.64 12.45 20.38 o -14 2 1 26.52 6.19 17.10 o -12 2 1 3181.31 2626.55 54.07 o -10 2 1 2526.72 2233.62 42.81 o -8 2 1 15605.00 16636.53 401.85 o -6 2 1 8896.62 9696.83 89.54 o -4 2 1 56812.31 59381.76 464.00 o -2 2 1 745.71 778.16 10.78 o 0 2 1 28.45 49.35 3.90 o 2 2 1 8825.57 8680.62 51.95 o 4 2 1 603.40 522.42 13.23 o 6 2 1 14500.74 14888.20 145.81 o 8 2 1 2351.49 2748.73 39.53 o 10 2 1 91.16 79.10 11.64 o 12 2 1 19.55 15.55 12.88 o 14 2 1 1030.31 911.12 82.14 o 16 2 1 29.27 34.85 18.42 o 18 2 1 20.27 36.11 22.97 o 20 2 1 23.33 -2.22 29.02 o 22 2 1 340.02 369.67 64.99 o -23 3 1 314.46 458.93 76.38 o -21 3 1 718.12 741.52 59.60 o -19 3 1 417.99 395.84 36.16 o -17 3 1 2908.80 2964.62 72.89 o -15 3 1 1786.35 2092.95 58.35 o -13 3 1 545.81 508.34 28.23 o -11 3 1 486.24 467.25 25.72 o -9 3 1 11580.71 11476.73 131.57 o -7 3 1 190.51 218.53 13.50 o -5 3 1 3805.44 3590.59 39.20 o -3 3 1 14962.14 15340.14 108.13 o -1 3 1 15980.65 16330.50 67.45 o 1 3 1 41018.50 42201.07 636.29 o 3 3 1 256.86 237.17 12.39 o 5 3 1 6739.47 6762.60 64.35 o 7 3 1 646.70 689.55 20.45 o 9 3 1 3123.83 2863.70 44.59 o 11 3 1 82.88 149.37 17.65 o 13 3 1 1319.57 1362.12 41.99 o 15 3 1 300.62 294.25 28.76 o 17 3 1 99.67 70.63 26.50 o 19 3 1 1023.71 1087.33 68.05 o 21 3 1 1416.03 1430.37 94.32 o -24 4 1 48.82 23.69 52.59 o -22 4 1 81.51 34.70 39.96 o -20 4 1 135.83 135.37 32.63 o -18 4 1 64.93 85.02 24.64 o -16 4 1 248.26 346.71 31.75 o -14 4 1 3.24 4.94 15.75 o -12 4 1 1002.31 917.21 34.60 o -10 4 1 4750.21 4616.04 56.64 o -8 4 1 556.50 684.75 22.59 o -6 4 1 1651.65 2018.98 54.77 o -4 4 1 3761.31 3703.21 36.33 o -2 4 1 1607.72 1766.29 23.39 o 0 4 1 6464.93 6960.53 54.13 o 2 4 1 6787.92 6857.56 67.74 o 4 4 1 3398.65 3207.55 36.78 o 6 4 1 23.09 14.96 8.98 o 8 4 1 2486.93 2746.82 43.28 o 10 4 1 195.85 273.42 19.97 o 12 4 1 215.22 187.54 20.32 o 14 4 1 1099.86 1080.07 44.49 o 16 4 1 112.19 122.62 25.41 o 18 4 1 71.36 39.75 30.91 o 20 4 1 39.09 20.29 36.49 o 22 4 1 1.64 41.25 65.55 o -23 5 1 65.98 31.49 49.90 o -21 5 1 464.63 582.01 66.05 o -19 5 1 1491.79 1627.61 77.49 o -17 5 1 378.32 362.79 32.80 o -15 5 1 1517.12 1485.40 57.67 o -13 5 1 341.29 394.15 32.25 o -11 5 1 78.87 133.03 19.08 o -9 5 1 1312.23 1487.40 34.57 o -7 5 1 18942.00 19014.11 153.83 o -5 5 1 729.35 723.62 20.32 o -3 5 1 3847.21 3930.84 40.18 o -1 5 1 11712.73 12245.26 84.77 o 1 5 1 5223.11 5068.60 45.63 o 3 5 1 6636.84 6823.81 66.71 o 5 5 1 7660.48 8321.69 82.13 o 7 5 1 11351.96 11753.09 105.15 o 9 5 1 1866.95 1893.59 46.15 o 11 5 1 13.97 4.76 15.10 o 13 5 1 123.21 128.69 22.96 o 15 5 1 152.34 157.12 28.57 o 17 5 1 391.04 395.05 46.32 o 19 5 1 1717.91 1857.83 99.12 o 21 5 1 743.14 783.88 91.08 o -22 6 1 17.27 11.82 40.59 o -20 6 1 91.31 151.05 46.29 o -18 6 1 878.54 931.02 61.43 o -16 6 1 35.07 42.00 22.93 o -14 6 1 1868.40 1864.36 60.58 o -12 6 1 408.34 481.47 33.00 o -10 6 1 56.90 39.22 13.25 o -8 6 1 1017.20 930.05 29.03 o -6 6 1 4705.58 4779.70 52.75 o -4 6 1 2937.52 3004.71 38.76 o -2 6 1 8969.04 9594.92 68.23 o 0 6 1 1162.30 1147.36 29.59 o 2 6 1 3929.51 3998.93 51.74 o 4 6 1 1357.97 1327.56 34.29 o 6 6 1 1078.78 1194.64 32.94 o 8 6 1 346.77 356.77 24.44 o 10 6 1 315.76 407.02 27.88 o 12 6 1 481.93 468.40 31.64 o 14 6 1 51.12 42.89 20.25 o 16 6 1 70.02 64.28 31.01 o 18 6 1 91.90 140.35 43.66 o 20 6 1 128.70 120.58 54.72 o -23 7 1 339.46 387.92 80.50 o -21 7 1 244.98 173.13 50.10 o -19 7 1 97.34 43.45 37.58 o -17 7 1 154.70 182.64 37.22 o -15 7 1 42.83 25.82 21.71 o -13 7 1 37.13 41.64 21.86 o -11 7 1 631.95 660.29 31.82 o -9 7 1 7680.45 7739.80 137.63 o -7 7 1 4600.49 4404.20 49.35 o -5 7 1 3155.41 3102.00 47.60 o -3 7 1 3922.52 4109.05 49.25 o -1 7 1 4971.43 4905.58 57.29 o 1 7 1 425.27 459.79 23.64 o 3 7 1 2622.96 2676.55 87.71 o 5 7 1 2607.27 2474.11 51.42 o 7 7 1 6726.09 6460.00 83.71 o 9 7 1 1528.72 1323.20 43.67 o 11 7 1 1053.37 1066.67 43.52 o 13 7 1 169.17 163.23 28.07 o 15 7 1 286.92 265.49 39.79 o 17 7 1 66.33 68.73 38.21 o 19 7 1 493.70 487.60 64.56 o 21 7 1 211.44 179.70 66.97 o -22 8 1 76.95 42.56 47.06 o -20 8 1 165.44 121.50 48.30 o -18 8 1 16.46 3.74 32.67 o -16 8 1 195.75 157.58 35.33 o -14 8 1 64.58 77.59 28.85 o -12 8 1 585.07 576.40 37.53 o -10 8 1 233.32 223.93 20.98 o -8 8 1 3487.83 3607.02 68.76 o -6 8 1 779.48 840.08 44.62 o -4 8 1 1437.99 1481.15 36.96 o -2 8 1 2556.83 2761.43 52.88 o 0 8 1 1340.29 1306.78 41.20 o 2 8 1 5161.02 5585.02 73.92 o 4 8 1 1311.63 1337.04 45.14 o 6 8 1 2377.53 2346.50 54.69 o 8 8 1 720.20 704.56 35.06 o 10 8 1 995.48 1030.44 46.90 o 12 8 1 245.28 255.78 31.38 o 14 8 1 283.21 260.30 33.80 o 16 8 1 105.12 87.93 38.55 o 18 8 1 168.25 108.45 44.59 o 20 8 1 162.94 193.42 56.07 o -21 9 1 329.59 384.73 68.58 o -19 9 1 109.87 151.19 48.36 o -17 9 1 176.89 194.99 48.07 o -15 9 1 197.08 142.98 35.54 o -13 9 1 138.45 122.21 32.25 o -11 9 1 1712.29 1562.41 52.52 o -9 9 1 5268.52 5122.51 82.63 o -7 9 1 5459.79 5755.01 87.55 o -5 9 1 8966.42 8945.00 99.15 o -3 9 1 1526.53 1695.63 46.03 o -1 9 1 1247.32 1204.39 39.40 o 1 9 1 273.41 271.83 24.75 o 3 9 1 1393.01 1379.16 47.61 o 5 9 1 5847.70 5724.03 92.43 o 7 9 1 1405.79 1208.49 48.77 o 9 9 1 4163.53 4156.59 85.72 o 11 9 1 17.00 1.61 19.97 o 13 9 1 106.38 80.93 30.01 o 15 9 1 196.51 268.29 50.39 o 17 9 1 104.62 66.74 41.17 o 19 9 1 79.71 144.30 51.25 o -20 10 1 21.42 19.16 43.76 o -18 10 1 11.09 -11.88 35.49 o -16 10 1 149.06 100.94 36.23 o -14 10 1 534.83 557.43 51.05 o -12 10 1 183.13 168.86 34.85 o -10 10 1 2020.26 2124.87 59.63 o -8 10 1 669.52 610.06 37.18 o -6 10 1 5220.21 5335.79 88.79 o -4 10 1 4140.76 3891.72 70.44 o -2 10 1 1287.95 1300.72 43.79 o 0 10 1 137.87 150.29 21.10 o 2 10 1 475.12 463.61 29.89 o 4 10 1 3554.86 3521.72 76.78 o 6 10 1 762.03 762.59 42.01 o 8 10 1 302.27 360.12 31.30 o 10 10 1 937.31 944.91 49.15 o 12 10 1 102.00 94.18 31.79 o 14 10 1 316.62 251.98 49.53 o 16 10 1 52.57 58.17 39.19 o 18 10 1 15.79 14.50 40.95 o -19 11 1 754.91 821.25 83.38 o -17 11 1 340.48 358.95 60.46 o -15 11 1 561.08 489.99 52.36 o -13 11 1 113.78 103.93 33.51 o -11 11 1 104.47 90.88 31.24 o -9 11 1 1386.86 1429.06 66.75 o -7 11 1 5862.74 5806.45 102.53 o -5 11 1 684.71 654.75 36.22 o -3 11 1 2883.15 2756.29 63.38 o -1 11 1 801.48 775.82 37.74 o 1 11 1 812.80 765.97 35.26 o 3 11 1 350.92 391.26 33.59 o 5 11 1 4363.24 4103.22 87.66 o 7 11 1 4857.09 5001.22 97.73 o 9 11 1 314.15 241.93 31.19 o 11 11 1 82.07 94.91 31.64 o 13 11 1 377.22 452.50 60.98 o 15 11 1 116.26 158.82 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