#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208544.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_2208544_Fobs loop_ _publ_author_name 'Taylor, Robert E.' 'Raithby, Paul R.' 'Teat, Simon J.' _publ_section_title ; 1-Bromopyrene ; _journal_coeditor_code CF2017 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1604 _journal_page_last o1605 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.163 _cell_angle_gamma 90.000 _cell_length_a 14.5295 _cell_length_b 3.9490 _cell_length_c 20.2772 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8494 _[local]_cod_data_source_file cf2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bath103_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.18 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1382.17 1718.83 60.46 o 3 0 0 2414.04 2236.50 123.14 o 4 0 0 321.78 417.25 37.64 o 5 0 0 602.32 738.50 74.22 o 6 0 0 3797.38 4406.84 436.03 o 7 0 0 4607.49 4545.46 460.37 o 8 0 0 5753.41 6165.13 640.99 o 9 0 0 2278.07 2242.39 303.69 o 10 0 0 2004.14 2052.80 239.63 o 11 0 0 88.75 118.96 33.00 o 12 0 0 70.91 49.58 38.35 o 13 0 0 234.70 160.21 42.44 o 14 0 0 311.14 181.88 64.02 o 15 0 0 229.74 211.60 49.18 o 16 0 0 545.89 608.61 90.11 o 1 1 0 3638.03 3840.92 211.52 o 3 1 0 2859.90 2620.31 172.03 o 4 1 0 6256.74 5590.24 69.07 o 5 1 0 5753.38 5709.18 412.12 o 6 1 0 3370.01 3151.37 226.91 o 7 1 0 818.05 801.61 67.50 o 8 1 0 78.88 68.56 13.72 o 9 1 0 557.87 535.27 27.41 o 10 1 0 1341.65 1370.44 74.17 o 11 1 0 110.05 106.03 20.94 o 12 1 0 1304.48 1354.38 108.73 o 13 1 0 796.77 679.29 41.58 o 14 1 0 667.31 667.34 44.01 o 15 1 0 332.20 286.81 44.27 o 0 2 0 8013.93 8147.84 1405.30 o 1 2 0 4818.68 4764.70 458.16 o 2 2 0 8533.01 9043.27 574.38 o 3 2 0 16.47 -5.60 11.41 o 4 2 0 1310.30 1679.69 110.39 o 5 2 0 29.58 20.81 13.06 o 6 2 0 1195.99 1304.67 90.11 o 7 2 0 2343.39 2311.37 143.81 o 8 2 0 3343.58 3511.50 211.93 o 9 2 0 158.27 177.21 18.88 o 10 2 0 650.27 715.18 42.54 o 11 2 0 691.02 733.84 54.83 o 12 2 0 16.39 13.76 22.18 o 13 2 0 6.13 -0.74 29.57 o 14 2 0 111.08 107.79 34.66 o 1 3 0 233.06 237.63 35.92 o 2 3 0 1018.82 1150.55 109.76 o 3 3 0 1847.54 1944.72 216.12 o 4 3 0 3142.88 3350.00 273.78 o 5 3 0 514.09 500.90 49.04 o 6 3 0 1034.39 1081.33 100.44 o 7 3 0 3.71 2.93 19.33 o 8 3 0 109.51 97.55 22.42 o 9 3 0 84.15 51.85 21.58 o 10 3 0 166.71 184.24 37.22 o 11 3 0 118.02 101.60 31.08 o 12 3 0 388.00 441.09 89.79 o 0 4 0 468.84 508.14 132.18 o 1 4 0 407.27 398.77 52.06 o 2 4 0 422.44 370.27 50.23 o 3 4 0 91.39 99.82 23.60 o 4 4 0 115.99 105.51 24.07 o 5 4 0 398.44 382.38 54.09 o 6 4 0 942.12 968.42 114.78 o 7 4 0 19.00 0.57 22.76 o 8 4 0 173.64 185.50 27.48 o -16 1 1 21.20 -7.95 31.63 o -15 1 1 0.90 7.44 29.53 o -14 1 1 190.00 133.73 36.68 o -13 1 1 41.07 30.04 27.28 o -12 1 1 789.53 718.27 40.50 o -11 1 1 90.60 72.78 20.09 o -10 1 1 243.96 267.61 18.12 o -9 1 1 293.26 290.51 21.25 o -8 1 1 48.81 67.04 13.40 o -7 1 1 111.49 109.86 13.39 o -6 1 1 90.33 114.27 13.17 o -5 1 1 0.10 10.19 10.60 o -4 1 1 6.81 12.19 10.47 o -3 1 1 10644.19 12346.92 1189.70 o -2 1 1 30.47 13.16 9.68 o 0 1 1 2517.08 2866.10 214.75 o 1 1 1 5409.33 5495.75 372.48 o 2 1 1 1338.82 1695.16 89.64 o 3 1 1 348.34 392.79 15.41 o 4 1 1 58.72 56.05 11.55 o 5 1 1 200.01 244.18 14.76 o 6 1 1 2.26 6.91 11.66 o 7 1 1 23.95 26.29 12.74 o 8 1 1 0.56 -2.43 12.91 o 9 1 1 45.13 29.00 14.57 o 10 1 1 97.17 108.90 16.46 o 11 1 1 0.55 4.31 15.74 o 12 1 1 10.69 2.88 20.26 o 13 1 1 23.96 7.20 31.60 o 14 1 1 43.63 38.20 30.25 o 15 1 1 6.46 -16.13 34.83 o -14 2 1 52.82 26.84 32.06 o -13 2 1 19.41 11.26 34.65 o -12 2 1 63.88 59.91 23.17 o -11 2 1 38.07 10.47 20.59 o -10 2 1 477.03 514.41 37.49 o -9 2 1 418.31 410.29 22.80 o -8 2 1 166.56 161.07 17.14 o -7 2 1 466.62 538.33 27.67 o -6 2 1 50.45 54.72 14.15 o -5 2 1 4236.77 4604.74 242.82 o -4 2 1 960.52 992.63 44.68 o -3 2 1 3576.08 4431.41 235.10 o -2 2 1 22.42 12.89 13.21 o -1 2 1 180.38 224.94 24.61 o 0 2 1 230.32 203.29 17.85 o 1 2 1 198.90 207.83 15.27 o 2 2 1 829.35 846.62 59.24 o 3 2 1 867.42 830.73 47.90 o 4 2 1 33.01 42.98 13.36 o 5 2 1 46.46 42.20 13.72 o 6 2 1 8.24 3.68 13.62 o 7 2 1 15.81 17.30 14.29 o 8 2 1 85.21 68.63 16.18 o 9 2 1 3.42 -0.18 15.63 o 10 2 1 11.78 17.13 17.43 o 11 2 1 140.68 174.00 21.30 o 12 2 1 133.93 158.10 25.91 o 13 2 1 29.40 32.08 24.45 o 14 2 1 45.55 49.55 38.55 o -12 3 1 22.19 40.16 29.38 o -11 3 1 24.07 51.74 28.72 o -10 3 1 84.88 95.88 28.07 o -9 3 1 2.56 -12.98 19.80 o -8 3 1 102.39 77.05 22.14 o -7 3 1 1860.94 1944.93 192.38 o -6 3 1 628.35 637.21 73.95 o -5 3 1 1832.40 2033.94 198.44 o -4 3 1 254.77 273.02 27.30 o -3 3 1 71.07 58.54 19.37 o -2 3 1 347.82 396.65 42.46 o -1 3 1 234.16 257.69 39.21 o 0 3 1 185.14 171.30 25.05 o 1 3 1 178.07 169.83 21.20 o 2 3 1 8.01 -14.61 17.86 o 3 3 1 63.55 59.40 19.58 o 4 3 1 109.54 126.33 21.22 o 5 3 1 211.13 230.30 29.16 o 6 3 1 28.77 40.97 19.89 o 7 3 1 34.06 31.57 20.76 o 8 3 1 228.85 273.46 37.33 o 9 3 1 63.69 68.07 22.47 o 10 3 1 14.24 17.36 23.03 o 11 3 1 32.57 38.12 29.52 o 12 3 1 40.81 0.55 29.66 o -8 4 1 16.87 -11.37 23.09 o -7 4 1 148.37 173.44 27.01 o -6 4 1 171.23 156.97 26.60 o -5 4 1 275.43 293.74 35.93 o -4 4 1 93.76 147.15 24.62 o -3 4 1 27.45 21.42 21.69 o -2 4 1 2.08 6.86 20.90 o -1 4 1 33.31 33.84 21.37 o 0 4 1 90.95 66.95 22.20 o 1 4 1 185.23 175.04 24.52 o 2 4 1 103.60 98.68 26.49 o 3 4 1 324.50 353.19 63.49 o 4 4 1 28.00 3.24 21.57 o 5 4 1 51.57 41.58 24.21 o 6 4 1 259.48 216.62 33.16 o 7 4 1 23.48 29.20 23.63 o 8 4 1 15.85 33.83 31.02 o -16 0 2 8.14 22.45 42.82 o -15 0 2 392.58 411.83 55.50 o -14 0 2 15.83 4.65 38.75 o -13 0 2 668.52 707.22 57.99 o -12 0 2 5008.90 4417.40 463.51 o -11 0 2 4587.57 4304.51 529.32 o -10 0 2 2114.84 2432.50 327.34 o -9 0 2 2611.52 2884.81 362.82 o -8 0 2 369.50 476.88 24.85 o -7 0 2 1.67 7.42 14.85 o -6 0 2 1590.45 1935.01 177.67 o -5 0 2 5092.57 4415.56 548.96 o -1 0 2 696.83 510.00 55.47 o 0 0 2 576.51 449.49 21.17 o 1 0 2 1406.60 1301.95 22.05 o 2 0 2 3484.56 3578.15 337.11 o 3 0 2 118.82 150.72 14.69 o 4 0 2 7437.95 6475.83 96.72 o 5 0 2 3029.63 2930.39 349.14 o 6 0 2 8422.05 7374.58 224.76 o 7 0 2 9061.87 7488.93 99.06 o 8 0 2 1290.45 1421.61 170.44 o 9 0 2 659.74 675.99 64.89 o 10 0 2 211.51 245.74 39.50 o 11 0 2 802.66 813.63 118.23 o 12 0 2 908.74 917.39 142.63 o 13 0 2 842.21 754.71 61.88 o 14 0 2 976.68 911.18 66.80 o 15 0 2 444.86 369.54 78.74 o -16 1 2 228.51 245.96 37.80 o -15 1 2 13.55 7.78 29.38 o -14 1 2 852.23 761.48 44.75 o -13 1 2 446.80 441.87 36.83 o -12 1 2 632.34 590.70 43.67 o -11 1 2 559.06 658.48 70.63 o -10 1 2 1854.94 1925.46 116.80 o -9 1 2 2155.71 2434.12 169.96 o -8 1 2 4183.47 4477.33 362.82 o -7 1 2 5365.61 5813.00 420.10 o -6 1 2 6725.75 7034.09 643.25 o -5 1 2 4039.57 4157.78 305.76 o -4 1 2 3970.32 4444.67 250.54 o -3 1 2 362.81 453.41 15.30 o -1 1 2 861.41 762.56 39.23 o 0 1 2 9699.24 8626.20 751.18 o 1 1 2 4928.25 4374.99 263.74 o 2 1 2 8294.29 7381.84 392.67 o 3 1 2 3734.25 3478.10 208.79 o 4 1 2 1712.72 1652.56 114.86 o 5 1 2 1765.09 1757.08 135.87 o 6 1 2 244.88 282.54 16.58 o 7 1 2 82.39 79.75 13.76 o 8 1 2 3811.53 3810.13 297.95 o 9 1 2 4648.89 4579.94 254.51 o 10 1 2 1999.99 2026.58 125.45 o 11 1 2 1406.97 1410.85 110.97 o 12 1 2 468.51 559.87 59.61 o 13 1 2 89.48 74.82 28.98 o 14 1 2 17.92 8.23 41.02 o 15 1 2 60.17 53.01 37.85 o -15 2 2 88.82 86.97 33.67 o -14 2 2 112.17 86.22 32.19 o -13 2 2 187.06 187.46 42.48 o -12 2 2 634.25 741.40 56.30 o -11 2 2 513.35 568.45 35.34 o -10 2 2 2945.45 3104.37 328.98 o -9 2 2 1629.35 1698.21 174.28 o -8 2 2 53.07 67.43 15.29 o -7 2 2 2.09 -1.60 13.19 o -6 2 2 123.72 104.14 14.69 o -5 2 2 1786.26 1937.69 102.08 o -4 2 2 14373.73 14742.38 750.25 o -3 2 2 2748.40 2466.32 148.84 o -2 2 2 2316.21 2461.61 142.36 o -1 2 2 2537.13 2465.37 198.64 o 0 2 2 212.42 184.01 15.06 o 1 2 2 495.97 495.21 20.43 o 2 2 2 293.69 298.48 21.54 o 3 2 2 1028.28 1089.02 56.96 o 4 2 2 3562.65 3731.87 210.05 o 5 2 2 1719.16 1656.69 98.24 o 6 2 2 3208.91 3187.19 214.21 o 7 2 2 2189.11 2102.57 139.07 o 8 2 2 846.57 813.78 47.91 o 9 2 2 713.08 711.45 63.69 o 10 2 2 191.72 193.73 21.22 o 11 2 2 334.78 333.59 38.52 o 12 2 2 502.01 565.20 55.65 o 13 2 2 498.42 532.62 69.20 o 14 2 2 518.24 550.05 52.32 o -12 3 2 51.20 60.71 29.48 o -11 3 2 0.78 15.75 27.13 o -10 3 2 34.04 33.05 28.08 o -9 3 2 142.75 134.72 23.70 o -8 3 2 1117.99 1255.16 111.83 o -7 3 2 800.68 869.72 92.61 o -6 3 2 4183.74 4433.50 436.86 o -5 3 2 771.89 784.45 59.83 o -4 3 2 126.65 119.38 20.78 o -3 3 2 45.98 34.94 19.14 o -2 3 2 480.85 537.87 64.01 o -1 3 2 419.52 399.40 27.23 o 0 3 2 1449.39 1511.93 156.13 o 1 3 2 1411.15 1362.87 163.15 o 2 3 2 1435.79 1447.23 132.56 o 3 3 2 1409.03 1342.13 105.87 o 4 3 2 524.40 506.57 32.56 o 5 3 2 19.03 -7.20 18.84 o 6 3 2 105.31 124.01 22.34 o 7 3 2 30.44 23.94 19.98 o 8 3 2 611.73 595.46 82.98 o 9 3 2 365.33 442.64 53.52 o 10 3 2 924.18 1101.20 196.98 o 11 3 2 769.36 837.61 166.39 o -8 4 2 764.60 692.41 105.76 o -7 4 2 95.66 59.15 24.11 o -6 4 2 1106.24 1066.87 119.39 o -5 4 2 123.29 108.08 24.23 o -4 4 2 360.62 422.41 59.46 o -3 4 2 391.66 401.12 53.22 o -2 4 2 360.09 395.92 40.95 o -1 4 2 256.92 245.28 25.93 o 0 4 2 50.54 47.34 21.73 o 1 4 2 81.23 76.59 22.71 o 2 4 2 24.85 51.59 23.00 o 3 4 2 163.48 175.51 25.90 o 4 4 2 447.90 509.11 55.43 o 5 4 2 209.53 195.35 26.76 o 6 4 2 295.87 290.05 52.13 o 7 4 2 165.37 184.66 27.19 o -16 1 3 119.38 137.15 35.26 o -15 1 3 133.85 146.51 33.04 o -14 1 3 359.03 351.35 36.03 o -13 1 3 140.51 105.11 29.25 o -12 1 3 51.83 71.87 26.57 o -11 1 3 336.15 394.48 32.75 o -10 1 3 28.26 27.35 17.05 o -9 1 3 1.25 10.84 15.31 o -8 1 3 21.34 21.50 11.73 o -7 1 3 268.17 292.47 16.69 o -6 1 3 35.02 45.29 10.96 o -5 1 3 151.06 153.08 14.98 o -4 1 3 32.07 33.91 10.30 o -3 1 3 17.89 25.20 9.94 o -2 1 3 40.36 98.09 10.76 o -1 1 3 283.61 394.82 16.30 o 0 1 3 1918.07 2184.47 86.35 o 1 1 3 48.83 69.99 11.12 o 2 1 3 406.09 502.63 23.22 o 3 1 3 105.18 94.71 12.34 o 4 1 3 910.93 941.08 59.35 o 5 1 3 5.06 8.26 11.87 o 6 1 3 344.97 434.88 23.24 o 7 1 3 302.52 310.74 18.00 o 8 1 3 244.26 293.80 22.55 o 9 1 3 114.79 130.61 19.51 o 10 1 3 30.48 46.37 16.35 o 11 1 3 20.76 38.27 17.23 o 12 1 3 24.51 31.53 21.73 o 13 1 3 13.07 19.82 24.37 o 14 1 3 9.92 -7.47 33.20 o 15 1 3 25.23 3.32 59.84 o -15 2 3 9.40 3.38 31.29 o -14 2 3 12.29 11.90 30.63 o -13 2 3 8.68 -6.46 27.44 o -12 2 3 29.02 23.21 21.43 o -11 2 3 0.72 0.88 19.86 o -10 2 3 23.96 33.99 19.15 o -9 2 3 595.44 660.06 31.78 o -8 2 3 153.57 178.06 17.60 o -7 2 3 124.69 132.18 15.61 o -6 2 3 3.81 18.06 13.12 o -5 2 3 387.88 448.57 19.11 o -4 2 3 9.86 2.87 12.12 o -3 2 3 211.38 232.28 16.88 o -2 2 3 17.30 25.18 13.51 o -1 2 3 33.63 32.64 13.27 o 0 2 3 128.34 130.24 19.70 o 1 2 3 70.03 59.16 13.94 o 2 2 3 1370.24 1406.33 70.75 o 3 2 3 51.40 37.32 14.28 o 4 2 3 99.08 126.07 14.97 o 5 2 3 12.50 28.24 13.87 o 6 2 3 188.21 206.23 17.28 o 7 2 3 21.98 11.84 15.45 o 8 2 3 6.09 -0.52 15.82 o 9 2 3 579.41 533.15 50.42 o 10 2 3 297.28 316.34 24.65 o 11 2 3 41.43 38.75 20.06 o 12 2 3 0.28 14.12 25.44 o 13 2 3 19.86 15.64 27.74 o -12 3 3 22.37 25.34 28.63 o -11 3 3 131.59 120.11 30.83 o -10 3 3 19.52 -1.40 26.55 o -9 3 3 10.42 14.34 21.41 o -8 3 3 21.20 16.10 20.84 o -7 3 3 984.06 1047.18 94.29 o -6 3 3 91.89 120.16 21.55 o -5 3 3 4.15 12.41 18.99 o -4 3 3 205.64 234.83 22.92 o -3 3 3 123.40 104.87 19.98 o -2 3 3 1.10 -12.59 17.58 o -1 3 3 23.51 39.05 18.56 o 0 3 3 194.22 209.96 28.46 o 1 3 3 13.89 8.61 17.95 o 2 3 3 73.38 76.27 19.68 o 3 3 3 173.11 187.64 22.50 o 4 3 3 482.83 496.53 45.76 o 5 3 3 117.85 103.93 22.31 o 6 3 3 68.07 74.69 21.25 o 7 3 3 56.32 57.50 21.86 o 8 3 3 2.29 29.89 21.26 o 9 3 3 0.85 -3.18 22.15 o 10 3 3 1.09 18.74 23.08 o 11 3 3 280.33 243.77 73.52 o -8 4 3 86.88 86.40 25.62 o -7 4 3 124.03 78.65 24.35 o -6 4 3 22.58 12.36 22.47 o -5 4 3 3.58 0.71 21.24 o -4 4 3 22.08 17.90 21.67 o -3 4 3 48.51 42.16 21.93 o -2 4 3 75.48 105.21 23.35 o -1 4 3 149.78 140.42 30.44 o 0 4 3 2.63 13.06 20.84 o 1 4 3 36.13 67.39 23.46 o 2 4 3 318.14 307.51 28.06 o 3 4 3 12.30 2.81 21.82 o 4 4 3 5.14 0.99 21.80 o 5 4 3 4.50 -1.31 21.70 o 6 4 3 20.89 40.89 23.53 o 7 4 3 99.75 95.49 25.07 o -16 0 4 279.81 375.74 79.43 o -15 0 4 197.75 213.11 47.42 o -14 0 4 2182.84 2150.82 275.15 o -13 0 4 2002.92 1874.33 76.88 o -12 0 4 313.91 266.57 43.26 o -11 0 4 298.25 350.39 54.97 o -10 0 4 199.79 244.15 38.12 o -9 0 4 332.06 335.63 42.88 o -8 0 4 4326.57 4010.33 217.98 o -7 0 4 2128.04 1906.90 226.42 o -6 0 4 2027.65 1762.87 319.12 o -5 0 4 10029.93 9644.97 1012.69 o -4 0 4 4141.86 3417.24 672.13 o -2 0 4 1254.79 1062.43 173.64 o -1 0 4 2326.38 2647.43 277.13 o 0 0 4 4227.58 2490.09 421.95 o 1 0 4 3578.02 3380.39 43.73 o 3 0 4 8290.88 7744.13 523.57 o 4 0 4 12458.20 10766.90 753.75 o 5 0 4 14616.81 13531.80 229.84 o 6 0 4 699.35 833.85 80.98 o 7 0 4 1043.74 1307.84 175.34 o 8 0 4 267.16 245.97 30.45 o 9 0 4 1753.04 1733.11 243.10 o 10 0 4 2081.62 2077.84 310.41 o 11 0 4 1731.57 1716.10 215.89 o 12 0 4 788.02 810.97 97.27 o 13 0 4 489.75 426.66 76.06 o 14 0 4 164.79 125.41 65.57 o 15 0 4 0.68 -0.21 59.15 o -16 1 4 479.00 428.22 40.62 o -15 1 4 461.82 432.34 38.81 o -14 1 4 150.47 156.81 31.35 o -13 1 4 111.52 150.95 29.79 o -12 1 4 1348.41 1312.42 61.39 o -11 1 4 1677.40 1820.79 161.70 o -10 1 4 2590.33 2784.71 227.41 o -9 1 4 2328.70 2534.68 148.27 o -8 1 4 824.83 790.61 45.12 o -7 1 4 892.93 997.09 63.03 o -6 1 4 407.56 552.29 28.91 o -5 1 4 554.40 676.18 44.81 o -4 1 4 699.68 655.07 43.05 o -3 1 4 10319.71 10499.28 550.00 o -2 1 4 9434.47 9066.65 711.12 o -1 1 4 9277.57 8003.23 335.50 o 0 1 4 7797.15 6516.36 368.79 o 1 1 4 4281.77 4108.43 201.91 o 2 1 4 775.52 865.44 47.15 o 3 1 4 879.86 979.53 59.34 o 4 1 4 3940.43 3834.48 212.61 o 5 1 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