#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011485.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_2011485_Fobs loop_ _publ_author_name 'Burke, Jacquelyn M.' 'Howard, Judith A. K.' 'Marder, Todd B.' 'Wilson, Claire' _publ_section_title ; Tris(2-methylphenyl)phosphonium tetrachloroborate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1354 _journal_page_last 1355 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 118.281 _cell_angle_beta 90.114 _cell_angle_gamma 93.444 _cell_length_a 9.4160 _cell_length_b 11.4361 _cell_length_c 11.5642 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7009 _cod_data_source_file bj1003Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'PC21H22.BCl4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.16 _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' 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 0 0 279.96 301.71 5.32 o 2 0 0 6143.07 7144.78 78.98 o 3 0 0 714.49 797.02 29.06 o 4 0 0 2153.63 2475.43 38.74 o 5 0 0 986.77 1108.74 35.32 o 6 0 0 401.60 473.10 13.41 o 7 0 0 1967.77 2030.10 31.99 o 8 0 0 1421.36 1421.31 83.14 o 9 0 0 61.22 79.88 7.73 o 10 0 0 188.12 175.45 10.83 o 11 0 0 0.04 21.24 11.98 o 12 0 0 408.32 390.66 30.00 o -13 1 0 315.34 297.54 21.75 o -12 1 0 30.83 41.47 47.42 o -11 1 0 183.47 196.12 24.63 o -10 1 0 4.30 14.23 10.97 o -9 1 0 1.14 12.45 12.12 o -8 1 0 277.99 315.97 11.10 o -7 1 0 1260.08 1297.75 17.56 o -6 1 0 1517.11 1605.57 40.90 o -5 1 0 381.03 417.48 9.02 o -4 1 0 664.21 721.43 29.02 o -3 1 0 753.84 802.77 32.58 o -2 1 0 618.95 632.61 10.41 o -1 1 0 791.10 813.86 6.83 o 0 1 0 133.86 132.26 2.32 o 1 1 0 1.52 4.62 2.36 o 2 1 0 2340.45 2583.00 50.87 o 3 1 0 6310.81 7116.50 67.16 o 4 1 0 777.29 869.74 13.92 o 5 1 0 436.97 456.58 11.89 o 6 1 0 76.22 78.95 16.13 o 7 1 0 1325.18 1389.53 16.16 o 8 1 0 201.32 192.60 10.68 o 9 1 0 168.46 184.10 11.03 o 10 1 0 358.10 348.12 11.94 o 11 1 0 14.65 6.26 32.02 o 12 1 0 171.00 164.56 28.78 o -13 2 0 4.38 31.67 22.30 o -12 2 0 402.11 392.16 22.06 o -11 2 0 64.19 49.23 15.87 o -10 2 0 158.92 166.58 17.97 o -9 2 0 25.38 34.36 11.12 o -8 2 0 44.78 64.55 12.55 o -7 2 0 276.24 307.83 10.50 o -6 2 0 1717.72 1737.34 35.80 o -5 2 0 4196.66 4562.30 51.90 o -4 2 0 30.64 29.51 5.30 o -3 2 0 28.41 34.45 4.72 o -2 2 0 3601.05 3643.14 80.10 o -1 2 0 273.70 269.95 11.88 o 0 2 0 10878.59 10159.46 122.53 o 1 2 0 12315.36 12581.36 358.86 o 2 2 0 1031.01 1060.03 23.87 o 3 2 0 756.02 823.87 17.46 o 4 2 0 192.87 235.39 9.46 o 5 2 0 4.72 5.33 4.80 o 6 2 0 2870.62 3038.89 34.45 o 7 2 0 1224.95 1245.04 15.58 o 8 2 0 2811.32 2739.23 23.75 o 9 2 0 1.28 -1.12 8.23 o 10 2 0 82.17 89.45 16.59 o 11 2 0 340.77 290.74 19.90 o 12 2 0 35.48 28.44 28.63 o -13 3 0 0.94 23.74 21.01 o -12 3 0 699.64 674.33 26.33 o -11 3 0 13.69 11.95 21.87 o -10 3 0 10.81 15.79 14.73 o -9 3 0 182.51 212.71 15.59 o -8 3 0 0.09 -6.33 13.12 o -7 3 0 2485.98 2551.64 39.65 o -6 3 0 73.66 85.51 7.03 o -5 3 0 610.33 620.03 9.83 o -4 3 0 0.10 -2.94 4.39 o -3 3 0 2794.45 2684.77 29.84 o -2 3 0 0.45 -0.41 3.52 o -1 3 0 2978.12 2873.11 23.73 o 0 3 0 1864.52 1745.54 28.29 o 1 3 0 655.66 644.76 11.68 o 2 3 0 1408.68 1352.41 22.38 o 3 3 0 130.01 136.25 5.73 o 4 3 0 1737.36 1953.86 26.56 o 5 3 0 1014.19 1084.40 14.56 o 6 3 0 561.49 582.32 12.44 o 7 3 0 332.53 349.93 12.01 o 8 3 0 77.24 80.02 13.10 o 9 3 0 24.57 41.02 14.93 o 10 3 0 134.51 120.76 17.17 o 11 3 0 156.85 169.76 37.25 o 12 3 0 142.37 129.55 21.00 o -12 4 0 19.91 17.99 18.14 o -11 4 0 79.66 100.71 23.53 o -10 4 0 130.47 119.98 18.33 o -9 4 0 84.83 106.43 15.72 o -8 4 0 2.01 -11.77 13.27 o -7 4 0 351.24 325.77 15.21 o -6 4 0 36.32 42.63 9.14 o -5 4 0 261.10 281.21 6.57 o -4 4 0 939.84 969.12 21.82 o -3 4 0 528.41 570.45 16.62 o -2 4 0 6.42 16.94 4.44 o -1 4 0 37.56 35.95 5.10 o 0 4 0 1872.78 1696.49 48.37 o 1 4 0 1959.09 1958.15 34.26 o 2 4 0 8.93 12.21 4.01 o 3 4 0 1571.94 1615.46 25.71 o 4 4 0 1211.31 1215.12 29.56 o 5 4 0 489.05 475.80 17.83 o 6 4 0 83.87 79.71 8.32 o 7 4 0 4.57 10.92 15.00 o 8 4 0 165.19 146.09 14.26 o 9 4 0 112.09 109.96 15.16 o 10 4 0 15.71 43.42 17.08 o 11 4 0 8.40 -3.46 18.29 o 12 4 0 7.03 0.37 31.47 o -12 5 0 428.81 420.85 25.88 o -11 5 0 128.11 91.44 19.30 o -10 5 0 260.56 270.19 19.31 o -9 5 0 585.01 602.21 29.42 o -8 5 0 15.31 13.21 13.85 o -7 5 0 542.85 576.48 22.24 o -6 5 0 2299.44 2252.33 40.19 o -5 5 0 360.67 370.70 14.20 o -4 5 0 1969.99 1960.12 61.65 o -3 5 0 540.15 572.79 12.54 o -2 5 0 34.91 16.25 5.26 o -1 5 0 191.68 186.48 6.73 o 0 5 0 454.66 400.40 8.09 o 1 5 0 3628.93 3618.22 38.57 o 2 5 0 9.17 17.44 5.61 o 3 5 0 2.88 22.09 6.19 o 4 5 0 409.78 412.63 20.04 o 5 5 0 1007.59 1011.76 30.02 o 6 5 0 228.99 223.16 15.89 o 7 5 0 813.53 788.10 22.55 o 8 5 0 1113.79 1110.44 26.59 o 9 5 0 221.20 235.77 16.86 o 10 5 0 38.92 33.18 16.12 o 11 5 0 12.72 7.91 16.58 o 12 5 0 91.40 118.06 30.19 o -12 6 0 78.92 110.24 33.18 o -11 6 0 1.81 13.22 17.28 o -10 6 0 73.59 80.85 18.64 o -9 6 0 0.03 19.06 14.35 o -8 6 0 49.84 39.49 13.54 o -7 6 0 23.95 30.72 10.77 o -6 6 0 1102.41 1089.95 26.61 o -5 6 0 106.15 96.32 9.38 o -4 6 0 236.63 242.58 10.59 o -3 6 0 126.02 115.83 5.32 o -2 6 0 1805.86 1711.32 14.74 o -1 6 0 1105.94 1007.96 27.71 o 0 6 0 672.25 633.17 9.98 o 1 6 0 183.53 173.71 7.89 o 2 6 0 85.46 87.22 5.75 o 3 6 0 269.05 296.30 10.92 o 4 6 0 340.52 341.57 11.78 o 5 6 0 226.56 229.31 11.05 o 6 6 0 517.38 504.22 25.74 o 7 6 0 0.95 -11.25 13.44 o 8 6 0 556.80 566.63 22.85 o 9 6 0 2.47 6.01 16.77 o 10 6 0 801.63 724.27 29.29 o 11 6 0 2.57 -8.67 26.06 o -12 7 0 6.02 -8.49 32.63 o -11 7 0 208.27 199.53 26.55 o -10 7 0 21.30 11.20 16.77 o -9 7 0 33.05 47.75 17.53 o -8 7 0 55.26 41.38 24.66 o -7 7 0 12.14 10.21 9.06 o -6 7 0 1662.46 1679.76 23.50 o -5 7 0 81.65 73.63 8.86 o -4 7 0 2932.53 2815.07 33.47 o -3 7 0 896.28 875.42 16.21 o -2 7 0 116.87 106.03 6.45 o -1 7 0 184.98 177.43 9.47 o 0 7 0 310.38 302.57 12.76 o 1 7 0 7.97 5.74 5.63 o 2 7 0 3185.34 3207.03 29.63 o 3 7 0 34.04 34.94 9.68 o 4 7 0 68.36 55.89 11.76 o 5 7 0 64.73 79.35 8.94 o 6 7 0 135.91 131.54 12.10 o 7 7 0 187.51 179.25 17.13 o 8 7 0 1.15 15.47 14.39 o 9 7 0 162.77 167.24 18.75 o 10 7 0 28.69 35.73 18.57 o -11 8 0 652.85 670.84 42.78 o -10 8 0 111.39 93.17 18.53 o -9 8 0 137.18 137.74 19.25 o -8 8 0 14.57 -12.87 21.33 o -7 8 0 982.05 978.85 21.75 o -6 8 0 20.11 11.63 13.77 o -5 8 0 73.30 73.41 9.36 o -4 8 0 3.76 14.64 8.65 o -3 8 0 266.05 253.54 11.33 o -2 8 0 788.19 816.88 24.12 o -1 8 0 12.64 8.52 6.69 o 0 8 0 6.75 7.89 6.93 o 1 8 0 691.02 696.24 15.69 o 2 8 0 273.04 267.45 16.40 o 3 8 0 95.36 87.02 10.30 o 4 8 0 683.57 707.01 16.98 o 5 8 0 1115.77 1149.05 27.77 o 6 8 0 806.28 801.39 32.76 o 7 8 0 0.78 16.26 13.62 o 8 8 0 23.12 43.67 15.55 o 9 8 0 311.36 306.98 29.36 o 10 8 0 76.72 125.82 31.23 o -10 9 0 11.00 24.53 18.42 o -9 9 0 220.78 218.43 21.17 o -8 9 0 394.64 402.82 17.15 o -7 9 0 0.51 -4.44 11.08 o -6 9 0 0.26 8.43 11.25 o -5 9 0 82.60 85.65 12.68 o -4 9 0 119.76 131.67 10.36 o -3 9 0 232.09 228.54 11.85 o -2 9 0 349.51 354.53 13.16 o -1 9 0 13.26 14.55 10.42 o 0 9 0 119.50 107.96 9.76 o 1 9 0 98.99 97.89 10.15 o 2 9 0 165.60 157.94 11.47 o 3 9 0 86.44 89.57 11.04 o 4 9 0 1.56 -8.41 11.68 o 5 9 0 82.05 120.14 13.04 o 6 9 0 32.40 27.10 34.56 o 7 9 0 154.04 157.41 18.57 o 8 9 0 145.39 109.35 21.15 o 9 9 0 8.98 27.80 28.48 o -9 10 0 2.54 2.68 26.22 o -8 10 0 3.14 -3.70 15.29 o -7 10 0 158.25 153.55 16.10 o -6 10 0 1.13 4.15 13.03 o -5 10 0 35.02 39.56 11.75 o -4 10 0 252.28 252.93 13.01 o -3 10 0 15.61 10.59 9.62 o -2 10 0 146.62 135.47 15.07 o -1 10 0 428.67 420.42 18.42 o 0 10 0 492.02 522.09 19.41 o 1 10 0 70.42 83.54 11.87 o 2 10 0 18.39 21.63 13.90 o 3 10 0 7.58 -6.30 12.82 o 4 10 0 131.47 130.18 15.39 o 5 10 0 41.88 54.49 15.18 o 6 10 0 161.17 183.54 18.72 o 7 10 0 51.55 52.86 19.04 o 8 10 0 1.26 -26.16 30.16 o -8 11 0 51.47 35.80 18.40 o -7 11 0 390.59 435.78 19.36 o -6 11 0 34.86 38.77 15.67 o -5 11 0 3.71 2.88 16.00 o -4 11 0 8.02 -0.84 24.08 o -3 11 0 6.42 23.73 17.05 o -2 11 0 174.36 245.22 16.94 o -1 11 0 12.69 20.84 14.04 o 0 11 0 220.86 219.75 19.67 o 1 11 0 279.44 261.51 16.73 o 2 11 0 272.38 301.98 25.01 o 3 11 0 6.17 10.58 12.09 o 4 11 0 86.18 97.24 14.59 o 5 11 0 0.04 -11.84 19.49 o 6 11 0 272.38 277.79 22.45 o 7 11 0 12.02 -1.41 35.20 o -7 12 0 60.37 56.86 25.54 o -6 12 0 171.23 169.68 19.33 o -5 12 0 132.53 66.60 18.07 o -4 12 0 26.17 4.68 32.36 o -3 12 0 1.54 -14.14 14.14 o -2 12 0 25.67 7.73 16.24 o -1 12 0 19.21 32.43 16.70 o 0 12 0 48.19 14.55 16.24 o 1 12 0 6.18 -4.44 28.11 o 2 12 0 22.92 10.80 15.96 o 3 12 0 70.68 65.88 16.10 o 4 12 0 377.90 376.00 23.65 o 5 12 0 17.03 8.16 21.49 o 6 12 0 9.06 7.76 35.81 o -6 13 0 365.80 398.54 35.50 o -5 13 0 11.16 43.94 33.24 o -4 13 0 26.32 44.20 17.37 o -3 13 0 159.32 153.13 26.28 o -2 13 0 42.03 50.29 18.44 o -1 13 0 57.54 67.45 28.97 o 0 13 0 35.47 60.54 18.05 o 1 13 0 217.25 219.44 23.63 o 2 13 0 87.97 94.47 20.85 o 3 13 0 0.18 -25.79 25.79 o -2 -14 1 3.94 37.70 29.45 o -1 -14 1 2.67 20.84 28.42 o 0 -14 1 200.62 251.08 26.54 o 1 -14 1 53.50 55.49 20.17 o 2 -14 1 57.07 60.49 22.16 o 3 -14 1 36.13 61.96 35.38 o -5 -13 1 84.34 77.30 30.37 o -4 -13 1 1.18 0.16 16.10 o -3 -13 1 0.07 -18.32 18.32 o -2 -13 1 1.59 10.18 20.26 o -1 -13 1 33.58 43.84 17.76 o 0 -13 1 54.57 56.65 18.28 o 1 -13 1 6.99 -7.51 19.52 o 2 -13 1 0.67 20.65 20.50 o 3 -13 1 71.10 102.74 19.37 o 4 -13 1 320.65 340.13 28.78 o 5 -13 1 182.05 176.35 21.15 o 6 -13 1 72.89 59.15 30.00 o -6 -12 1 74.35 96.50 21.60 o -5 -12 1 361.50 359.44 29.46 o -4 -12 1 0.26 -5.65 13.43 o -3 -12 1 145.53 141.30 15.56 o -2 -12 1 43.84 47.00 16.72 o -1 -12 1 5.35 19.01 18.29 o 0 -12 1 79.12 77.53 16.13 o 1 -12 1 488.13 491.63 23.81 o 2 -12 1 2.51 11.68 16.09 o 3 -12 1 101.42 116.53 16.80 o 4 -12 1 66.41 91.10 19.43 o 5 -12 1 12.13 -2.39 17.72 o 6 -12 1 69.24 59.44 14.65 o 7 -12 1 56.26 39.67 14.81 o 8 -12 1 121.66 155.09 33.36 o -7 -11 1 123.81 122.47 19.49 o -6 -11 1 10.54 26.47 27.90 o -5 -11 1 167.85 154.19 16.17 o -4 -11 1 222.00 203.89 15.23 o -3 -11 1 105.73 115.80 12.89 o -2 -11 1 330.87 358.96 16.60 o -1 -11 1 17.02 -5.11 16.96 o 0 -11 1 1162.31 1168.28 83.96 o 1 -11 1 718.26 755.43 24.07 o 2 -11 1 443.00 476.57 21.92 o 3 -11 1 7.92 11.67 13.13 o 4 -11 1 245.03 267.55 14.61 o 5 -11 1 61.85 64.47 12.49 o 6 -11 1 68.48 71.49 14.17 o 7 -11 1 78.48 70.75 13.51 o 8 -11 1 177.12 168.62 15.92 o 9 -11 1 26.17 63.12 26.40 o -8 -10 1 3.46 3.63 16.98 o -7 -10 1 69.38 67.40 18.71 o -6 -10 1 0.23 20.53 15.07 o -5 -10 1 361.67 366.83 23.23 o -4 -10 1 31.77 21.80 15.01 o -3 -10 1 141.83 159.60 12.37 o -2 -10 1 45.51 46.11 10.61 o -1 -10 1 0.11 -9.84 9.84 o 0 -10 1 1043.73 1062.50 26.69 o 1 -10 1 114.37 94.76 13.75 o 2 -10 1 34.78 38.95 11.44 o 3 -10 1 13.09 1.03 10.65 o 4 -10 1 68.73 70.51 11.31 o 5 -10 1 0.16 -12.05 12.05 o 6 -10 1 232.11 254.84 21.38 o 7 -10 1 566.74 541.99 27.88 o 8 -10 1 6.75 5.83 12.59 o 9 -10 1 22.35 2.29 21.55 o 10 -10 1 8.70 9.84 36.54 o -9 -9 1 48.58 65.00 19.13 o -8 -9 1 501.47 501.96 25.57 o -7 -9 1 58.13 74.59 18.59 o -6 -9 1 218.60 254.65 14.70 o -5 -9 1 45.91 49.72 10.81 o -4 -9 1 625.77 632.01 16.47 o -3 -9 1 15.25 9.89 8.92 o -2 -9 1 31.02 20.66 8.53 o -1 -9 1 7.54 9.59 9.26 o 0 -9 1 450.76 485.27 13.66 o 1 -9 1 2658.37 2596.67 27.65 o 2 -9 1 33.99 37.59 9.02 o 3 -9 1 98.22 92.62 9.47 o 4 -9 1 119.86 131.11 10.89 o 5 -9 1 12.17 21.39 10.43 o 6 -9 1 11.86 9.61 11.74 o 7 -9 1 190.37 198.59 14.14 o 8 -9 1 1021.46 1007.33 22.32 o 9 -9 1 30.14 4.53 24.75 o 10 -9 1 42.23 1.41 23.59 o 11 -9 1 28.71 47.85 28.29 o -10 -8 1 15.46 13.88 18.17 o -9 -8 1 23.91 22.38 16.26 o -8 -8 1 36.28 26.89 15.25 o -7 -8 1 280.11 280.49 20.32 o -6 -8 1 886.99 893.88 24.54 o -5 -8 1 1876.37 1876.02 46.19 o -4 -8 1 4.10 13.91 8.61 o -3 -8 1 21.15 5.48 8.61 o -2 -8 1 538.59 532.03 14.43 o -1 -8 1 51.76 59.71 8.19 o 0 -8 1 4.98 14.19 9.97 o 1 -8 1 1734.48 1615.98 20.97 o 2 -8 1 16.42 18.97 6.90 o 3 -8 1 280.67 264.74 13.53 o 4 -8 1 294.25 260.11 10.96 o 5 -8 1 113.83 92.03 10.33 o 6 -8 1 288.96 268.93 20.30 o 7 -8 1 68.22 55.37 17.57 o 8 -8 1 722.18 777.03 31.56 o 9 -8 1 126.46 120.54 17.72 o 10 -8 1 56.41 61.11 30.31 o 11 -8 1 2.43 13.48 17.59 o -11 -7 1 179.51 109.87 31.29 o -10 -7 1 28.83 22.08 17.29 o -9 -7 1 242.02 257.18 19.42 o -8 -7 1 37.49 18.24 15.87 o -7 -7 1 327.25 323.14 22.46 o -6 -7 1 105.92 119.16 10.97 o -5 -7 1 28.97 33.32 8.84 o -4 -7 1 183.51 172.71 11.32 o -3 -7 1 3.28 7.16 7.92 o -2 -7 1 67.53 58.39 7.88 o -1 -7 1 842.39 796.24 13.82 o 0 -7 1 33.75 35.83 7.57 o 1 -7 1 60.12 62.19 5.65 o 2 -7 1 2904.74 2657.53 77.05 o 3 -7 1 1545.77 1404.01 18.74 o 4 -7 1 118.74 116.97 9.07 o 5 -7 1 636.57 570.25 14.98 o 6 -7 1 1.88 -9.87 9.87 o 7 -7 1 67.34 71.29 10.54 o 8 -7 1 85.28 87.31 13.88 o 9 -7 1 467.74 455.64 40.36 o 10 -7 1 5.69 -22.85 22.85 o 11 -7 1 26.75 22.41 21.36 o -11 -6 1 804.33 784.74 43.26 o -10 -6 1 8.42 8.24 22.61 o -9 -6 1 20.32 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