#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224575.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_2224575_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Hill, Nicholas J.' 'Van Hout, Matthew R.' _publ_section_title ; 1,4-Bis(4-bromo-2,6-diisopropylphenyl)-1,4-diazabuta-1,3-diene ; _journal_coeditor_code BX2248 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o40 _journal_page_last o41 _journal_volume 66 _journal_year 2010 _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 104.260 _cell_angle_gamma 90.000 _cell_length_a 8.9608 _cell_length_b 17.8482 _cell_length_c 8.6202 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8469 _[local]_cod_data_source_file bx2248Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5_NICK_4 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.25 _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 0 0 2 12960.56 13050.28 745.92 o 0 0 4 7493.59 5993.24 391.69 o 0 0 6 87.40 99.17 12.37 o 0 0 8 61.05 24.08 23.79 o 0 -1 1 3850.46 3751.85 140.92 o 0 -1 2 615.34 746.16 32.07 o 0 -1 3 1244.23 1106.15 39.96 o 0 -1 4 3142.19 3285.10 152.95 o 0 -1 5 579.86 595.54 23.46 o 0 -1 6 730.24 824.10 40.91 o 0 -1 7 2.75 0.09 7.86 o 0 -1 8 109.52 68.20 24.58 o 0 -1 9 6.70 -2.57 17.54 o 0 -2 0 4438.42 1830.35 209.41 o 0 -2 1 8900.29 9084.65 296.64 o 0 -2 2 10238.56 10686.66 426.58 o 0 -2 3 1812.69 1888.10 62.01 o 0 -2 4 259.36 206.40 9.24 o 0 -2 5 497.56 492.11 18.67 o 0 -2 6 244.97 207.31 11.97 o 0 -2 7 57.60 79.37 9.53 o 0 -2 8 45.88 51.91 24.06 o 0 -2 9 9.20 -1.05 17.86 o 0 -3 1 262.46 244.41 8.44 o 0 -3 2 9.73 12.19 2.27 o 0 -3 3 625.41 638.29 21.52 o 0 -3 4 185.84 164.08 9.84 o 0 -3 5 508.18 465.89 20.00 o 0 -3 6 356.69 318.71 19.60 o 0 -3 7 118.05 100.06 11.95 o 0 -3 8 105.52 107.66 25.73 o 0 -3 9 18.00 34.53 25.14 o 0 -4 0 4635.47 5215.93 240.40 o 0 -4 1 28307.21 28849.42 940.94 o 0 -4 2 2081.39 2469.29 84.82 o 0 -4 3 7938.27 8284.52 296.16 o 0 -4 4 154.77 173.86 9.05 o 0 -4 5 991.96 1038.13 48.82 o 0 -4 6 45.11 45.67 9.29 o 0 -4 7 78.70 92.42 11.89 o 0 -4 8 9.96 14.71 17.37 o 0 -4 9 5.12 29.78 27.25 o 0 -5 1 76.53 88.73 4.02 o 0 -5 2 936.24 1135.16 40.70 o 0 -5 3 2205.04 2430.40 91.84 o 0 -5 4 49.23 68.92 5.13 o 0 -5 5 268.38 254.15 12.07 o 0 -5 6 36.55 38.95 9.49 o 0 -5 7 119.63 137.68 13.60 o 0 -5 8 8.76 61.63 13.13 o 0 -5 9 22.74 4.88 27.17 o 0 -6 0 644.75 778.99 35.82 o 0 -6 1 2300.67 2360.71 84.38 o 0 -6 2 4426.69 4560.24 212.55 o 0 -6 3 798.55 745.91 28.95 o 0 -6 4 371.06 385.24 17.83 o 0 -6 5 155.06 129.78 7.33 o 0 -6 6 240.56 162.34 14.62 o 0 -6 7 58.77 64.87 13.30 o 0 -6 8 81.05 115.87 15.42 o 0 -6 9 11.96 12.57 28.44 o 0 -7 1 53.29 58.27 3.81 o 0 -7 2 497.57 497.07 20.29 o 0 -7 3 169.61 188.40 8.62 o 0 -7 4 305.79 287.06 15.74 o 0 -7 5 321.47 298.64 15.03 o 0 -7 6 118.81 98.89 14.12 o 0 -7 7 159.64 103.98 17.20 o 0 -7 8 14.46 16.18 15.62 o 0 -7 9 22.99 19.95 29.37 o 0 -8 0 850.08 737.09 41.99 o 0 -8 1 6.73 6.37 3.22 o 0 -8 2 5573.23 5470.09 274.87 o 0 -8 3 5.31 10.40 3.55 o 0 -8 4 844.90 814.89 39.43 o 0 -8 5 6.23 7.29 5.50 o 0 -8 6 413.45 373.10 21.41 o 0 -8 7 21.66 44.12 11.76 o 0 -8 8 77.13 62.35 17.68 o 0 -8 9 3.77 16.54 24.52 o 0 -9 1 164.87 161.49 8.89 o 0 -9 2 449.56 581.95 32.18 o 0 -9 3 219.90 215.77 11.37 o 0 -9 4 274.55 250.40 16.62 o 0 -9 5 101.28 92.29 8.55 o 0 -9 6 98.24 62.37 8.91 o 0 -9 7 42.51 43.37 15.13 o 0 -9 8 47.39 56.07 18.12 o 0 -10 0 1420.80 1444.31 94.68 o 0 -10 1 279.57 273.86 13.81 o 0 -10 2 353.90 395.05 21.19 o 0 -10 3 324.08 249.86 12.85 o 0 -10 4 435.96 441.20 22.40 o 0 -10 5 1.41 -0.59 6.36 o 0 -10 6 123.22 101.87 10.32 o 0 -10 7 75.87 81.74 16.97 o 0 -10 8 19.14 27.94 17.92 o 0 -11 1 138.54 149.24 9.85 o 0 -11 2 432.60 444.44 23.40 o 0 -11 3 19.09 28.19 5.39 o 0 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24.38 8.90 o 0 -16 2 10.67 3.50 8.98 o 0 -16 3 19.03 27.37 9.35 o 0 -16 4 23.79 28.36 12.15 o 0 -16 5 1.95 5.88 15.41 o 0 -16 6 9.15 6.63 28.27 o 0 -17 1 7.09 8.45 9.46 o 0 -17 2 8.38 21.76 11.80 o 0 -17 3 12.30 17.92 9.83 o 0 -17 4 41.94 40.85 13.52 o 0 -17 5 10.98 -9.85 16.63 o 0 -18 0 0.78 3.74 13.43 o 0 -18 1 10.42 15.59 10.41 o 0 -18 2 3.67 19.31 10.86 o 0 -18 3 10.75 11.72 11.81 o 0 -18 4 23.04 13.93 14.12 o 0 -18 5 11.64 8.30 17.56 o 0 -19 1 0.45 -7.47 11.13 o 0 -19 2 1.61 14.64 11.85 o 0 -19 3 9.21 17.48 12.94 o 0 -19 4 42.48 50.80 15.62 o 0 -20 0 6.57 21.60 16.89 o 0 -20 1 0.13 -9.21 11.98 o 0 -20 2 10.61 17.07 14.23 o 0 -20 3 9.42 60.89 33.83 o 1 0 -10 74.67 0.06 63.00 o 1 0 -8 343.02 251.46 56.14 o 1 0 -6 1042.48 939.11 56.47 o 1 0 -4 4641.44 4500.72 257.48 o 1 0 -2 14206.59 14635.61 748.00 o 1 0 2 6557.34 7232.45 458.06 o 1 0 4 285.66 312.73 19.96 o 1 0 6 328.02 220.96 21.85 o 1 0 8 54.02 99.75 35.36 o 1 -1 -9 0.91 -18.21 24.48 o 1 -1 -8 60.81 42.94 32.43 o 1 -1 -7 6.62 -1.17 7.04 o 1 -1 -6 326.77 327.62 23.10 o 1 -1 -5 29.48 18.22 3.90 o 1 -1 -4 42.12 61.72 4.51 o 1 -1 -3 23.06 20.33 2.29 o 1 -1 -2 198.50 261.68 10.98 o 1 -1 -1 18.85 39.81 1.89 o 1 -1 0 101.56 84.23 4.91 o 1 -1 1 612.09 644.11 28.52 o 1 -1 2 14562.64 16321.44 931.56 o 1 -1 3 662.23 657.97 24.45 o 1 -1 4 2937.36 2912.79 117.16 o 1 -1 5 12.50 33.44 5.98 o 1 -1 6 433.25 404.97 18.76 o 1 -1 7 86.48 93.44 9.46 o 1 -1 8 66.32 84.87 21.19 o 1 -1 9 2.52 10.74 17.64 o 1 -2 -9 96.18 52.20 17.59 o 1 -2 -8 129.02 112.55 14.30 o 1 -2 -7 136.04 133.85 12.30 o 1 -2 -6 278.73 240.16 17.11 o 1 -2 -5 30.13 25.01 4.40 o 1 -2 -4 2235.28 2221.96 103.08 o 1 -2 -3 3466.95 3651.46 136.94 o 1 -2 -2 3025.77 3516.52 201.19 o 1 -2 -1 1624.64 1570.48 59.70 o 1 -2 0 1440.38 1406.65 50.40 o 1 -2 1 327.87 392.61 13.33 o 1 -2 2 249.35 263.62 10.94 o 1 -2 3 4.54 6.09 3.13 o 1 -2 4 472.72 411.14 19.50 o 1 -2 5 0.01 -3.66 6.17 o 1 -2 6 471.54 671.45 48.01 o 1 -2 7 39.70 35.16 10.33 o 1 -2 8 74.46 72.96 21.03 o 1 -2 9 3.95 -3.25 17.86 o 1 -3 -9 7.65 23.44 16.35 o 1 -3 -8 108.61 108.89 13.56 o 1 -3 -7 6.77 -7.80 7.80 o 1 -3 -6 104.71 109.64 10.69 o 1 -3 -5 20.74 25.02 4.37 o 1 -3 -4 564.26 618.50 25.48 o 1 -3 -3 723.45 829.03 30.07 o 1 -3 -2 18.80 17.27 2.82 o 1 -3 -1 187.24 253.17 8.88 o 1 -3 0 12633.87 14320.71 466.82 o 1 -3 1 9322.71 9921.16 353.05 o 1 -3 2 1365.17 1398.79 57.45 o 1 -3 3 1057.63 890.63 36.97 o 1 -3 4 1328.64 1342.95 62.24 o 1 -3 5 1089.41 1045.50 46.33 o 1 -3 6 272.07 330.84 24.03 o 1 -3 7 90.35 85.71 11.07 o 1 -3 8 0.65 -1.78 24.23 o 1 -3 9 26.74 25.97 18.87 o 1 -4 -9 86.06 84.30 24.37 o 1 -4 -8 8.15 14.91 11.44 o 1 -4 -7 358.35 359.10 22.44 o 1 -4 -6 401.27 479.05 26.91 o 1 -4 -5 2397.63 2514.68 106.56 o 1 -4 -4 1184.38 1346.98 58.63 o 1 -4 -3 2291.65 2257.74 90.20 o 1 -4 -2 4350.11 4711.72 213.80 o 1 -4 -1 14625.20 14833.18 484.09 o 1 -4 0 658.76 675.54 22.41 o 1 -4 1 2692.33 2715.01 88.93 o 1 -4 2 265.23 270.28 11.18 o 1 -4 3 613.86 520.44 25.78 o 1 -4 4 146.48 120.88 8.73 o 1 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194.95 204.17 9.81 o 1 -6 3 62.66 59.13 4.73 o 1 -6 4 191.59 142.64 9.77 o 1 -6 5 0.40 10.59 5.27 o 1 -6 6 176.81 139.16 14.27 o 1 -6 7 71.49 52.38 13.32 o 1 -6 8 44.10 93.26 24.80 o 1 -6 9 1.43 -14.90 27.20 o 1 -7 -9 9.76 2.47 23.65 o 1 -7 -8 49.78 20.60 14.92 o 1 -7 -7 162.42 121.98 12.72 o 1 -7 -6 38.86 45.42 9.65 o 1 -7 -5 188.15 176.46 12.35 o 1 -7 -4 129.24 142.10 9.30 o 1 -7 -3 70.07 66.70 5.43 o 1 -7 -2 240.02 240.65 10.59 o 1 -7 -1 2308.11 2332.64 88.21 o 1 -7 0 3235.04 3305.15 113.21 o 1 -7 1 2430.64 2633.41 94.97 o 1 -7 2 182.83 161.13 7.80 o 1 -7 3 1582.43 1808.95 73.21 o 1 -7 4 581.59 582.23 24.35 o 1 -7 5 188.50 185.06 12.01 o 1 -7 6 169.94 156.69 14.28 o 1 -7 7 60.77 61.19 14.44 o 1 -7 8 8.75 53.47 24.97 o 1 -8 -9 0.23 -23.60 23.60 o 1 -8 -8 27.02 16.56 15.61 o 1 -8 -7 12.45 29.88 11.40 o 1 -8 -6 733.36 648.88 34.65 o 1 -8 -5 389.01 317.52 22.21 o 1 -8 -4 973.52 988.46 46.87 o 1 -8 -3 2996.40 2897.01 125.04 o 1 -8 -2 5076.70 5088.51 204.37 o 1 -8 -1 86.34 69.38 4.71 o 1 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333.66 18.65 o 1 -10 1 182.34 169.74 10.96 o 1 -10 2 292.40 308.71 17.91 o 1 -10 3 0.59 3.40 5.89 o 1 -10 4 240.70 232.68 15.51 o 1 -10 5 30.32 31.53 7.38 o 1 -10 7 2.02 7.75 19.21 o 1 -10 8 47.42 7.17 26.53 o 1 -11 -8 21.19 28.82 18.34 o 1 -11 -7 33.33 25.78 12.70 o 1 -11 -6 22.49 25.00 13.56 o 1 -11 -5 103.72 109.73 10.72 o 1 -11 -4 30.04 48.34 6.78 o 1 -11 -3 2.18 16.93 4.75 o 1 -11 -2 1080.45 944.04 41.16 o 1 -11 -1 481.63 457.18 21.53 o 1 -11 0 555.83 513.57 25.46 o 1 -11 1 22.16 23.06 6.57 o 1 -11 2 741.72 813.74 42.90 o 1 -11 3 269.10 261.34 15.09 o 1 -11 4 605.16 596.90 32.94 o 1 -11 5 0.57 3.35 7.29 o 1 -11 6 44.96 58.72 13.37 o 1 -11 7 29.71 33.18 23.57 o 1 -11 8 57.91 87.24 21.28 o 1 -12 -8 27.15 7.71 19.45 o 1 -12 -7 69.00 54.64 13.91 o 1 -12 -6 36.61 39.50 14.09 o 1 -12 -5 62.44 61.33 8.75 o 1 -12 -4 602.68 550.91 25.86 o 1 -12 -3 964.11 822.87 37.15 o 1 -12 -2 34.03 41.64 5.86 o 1 -12 -1 86.42 82.40 7.94 o 1 -12 0 800.83 650.72 31.72 o 1 -12 1 397.09 369.95 19.65 o 1 -12 2 13.92 26.80 7.77 o 1 -12 3 11.49 17.00 7.00 o 1 -12 4 9.26 21.85 9.64 o 1 -12 5 31.99 8.53 8.50 o 1 -12 6 71.77 64.52 25.00 o 1 -12 7 10.80 -14.19 16.91 o 1 -13 -7 4.53 6.62 17.36 o 1 -13 -6 13.66 23.31 15.39 o 1 -13 -5 7.53 21.01 8.30 o 1 -13 -4 144.42 167.12 11.43 o 1 -13 -3 733.88 650.14 29.88 o 1 -13 -2 12.82 14.84 6.84 o 1 -13 -1 133.59 127.31 10.06 o 1 -13 0 263.49 246.35 14.44 o 1 -13 1 381.37 312.14 17.72 o 1 -13 2 39.26 35.37 7.99 o 1 -13 3 5.26 18.88 7.78 o 1 -13 4 34.56 44.26 10.41 o 1 -13 5 11.02 6.85 8.86 o 1 -13 6 35.21 7.15 18.18 o 1 -13 7 0.84 15.15 17.79 o 1 -14 -7 1.31 -14.07 18.12 o 1 -14 -6 13.58 42.65 16.44 o 1 -14 -5 182.27 160.34 14.30 o 1 -14 -4 16.53 12.78 9.80 o 1 -14 -3 10.08 11.86 7.37 o 1 -14 -2 12.16 30.70 7.79 o 1 -14 -1 223.13 180.81 12.58 o 1 -14 0 50.51 49.46 7.70 o 1 -14 1 2.36 10.29 7.69 o 1 -14 2 1.94 8.77 8.90 o 1 -14 3 2.56 -1.10 8.49 o 1 -14 4 93.67 67.79 10.68 o 1 -14 5 1.67 4.78 8.95 o 1 -14 6 4.43 -19.60 19.60 o 1 -14 7 0.03 7.92 19.34 o 1 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