#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219707.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_2219707_Fobs loop_ _publ_author_name 'Li, Ying-Fei' 'Xu, Chen' 'Cen, Fei-Fei' 'Wang, Zhi-Qiang' 'Zhang, Yu-Qing' _publ_section_title ; 1,4-Dibromo-2,5-bis(hexyloxy)benzene ; _journal_coeditor_code SI2104 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1930 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.012 _cell_angle_beta 106.981 _cell_angle_gamma 99.193 _cell_length_a 6.9638 _cell_length_b 8.2581 _cell_length_c 9.7321 _exptl_crystal_F_000 222.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file si2104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 143.82 _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 3223.28 3410.55 42.03 o 2 0 0 1364.25 1476.19 15.28 o 3 0 0 32.32 36.42 1.42 o 4 0 0 75.52 81.08 2.66 o 5 0 0 316.55 314.84 6.65 o 6 0 0 220.42 213.88 5.93 o 7 0 0 89.28 89.06 4.64 o -7 1 0 131.36 121.80 6.47 o -6 1 0 7.34 5.99 2.09 o -5 1 0 137.63 131.15 3.15 o -4 1 0 59.05 59.09 2.05 o -3 1 0 83.21 76.34 1.90 o -2 1 0 1731.48 1797.94 18.43 o -1 1 0 2302.31 2373.43 29.60 o 0 1 0 3144.48 3287.21 59.53 o 1 1 0 3173.95 3399.26 41.90 o 2 1 0 565.16 601.40 6.93 o 3 1 0 1.85 -0.07 0.84 o 4 1 0 43.87 47.35 2.01 o 5 1 0 68.21 73.99 3.56 o 6 1 0 243.89 236.98 6.36 o 7 1 0 61.01 65.19 4.16 o -8 2 0 27.78 30.72 4.96 o -7 2 0 109.49 98.95 6.23 o -6 2 0 192.61 190.80 4.20 o -5 2 0 158.17 161.62 4.86 o -4 2 0 16.53 18.12 1.42 o -3 2 0 205.12 202.55 3.27 o -2 2 0 1423.38 1449.58 15.19 o -1 2 0 20685.30 18855.00 359.64 o 0 2 0 2842.88 3033.48 36.27 o 1 2 0 1998.27 2059.61 26.73 o 2 2 0 274.00 283.72 3.90 o 3 2 0 4.10 5.16 0.93 o 4 2 0 222.10 252.02 9.60 o 5 2 0 195.63 203.32 6.57 o 6 2 0 132.08 136.79 5.40 o 7 2 0 68.08 77.27 4.81 o -7 3 0 1.75 1.71 2.26 o -6 3 0 89.62 86.98 5.36 o -5 3 0 99.46 100.09 2.95 o -4 3 0 1.90 3.81 1.62 o -3 3 0 251.08 254.24 5.94 o -2 3 0 1087.65 1039.46 11.48 o -1 3 0 2160.90 2134.83 22.13 o 0 3 0 1648.17 1695.91 17.76 o 1 3 0 898.18 898.76 10.09 o 2 3 0 94.53 90.40 2.15 o 3 3 0 7.30 7.37 1.72 o 4 3 0 165.83 175.21 5.13 o 5 3 0 196.46 191.57 5.95 o 6 3 0 65.18 62.11 9.53 o -7 4 0 64.91 70.76 5.65 o -6 4 0 83.47 85.28 4.08 o -5 4 0 47.19 52.07 4.51 o -4 4 0 1.79 3.02 1.17 o -3 4 0 274.29 274.75 4.32 o -2 4 0 3366.48 3380.89 48.97 o -1 4 0 1103.85 1117.90 26.19 o 0 4 0 962.69 952.80 10.89 o 1 4 0 361.62 360.45 5.12 o 2 4 0 78.00 73.37 3.13 o 3 4 0 25.48 23.65 2.43 o 4 4 0 57.94 65.14 4.49 o 5 4 0 89.55 100.99 4.95 o 6 4 0 58.65 64.32 4.40 o -7 5 0 21.24 26.95 4.82 o -6 5 0 45.26 52.19 3.65 o -5 5 0 22.25 26.96 5.31 o -4 5 0 14.52 10.20 2.12 o -3 5 0 166.86 141.80 4.53 o -2 5 0 515.07 452.72 11.41 o -1 5 0 477.62 483.32 6.56 o 0 5 0 443.91 422.61 5.98 o 1 5 0 131.15 139.04 4.52 o 2 5 0 63.19 55.83 3.13 o 3 5 0 148.15 142.90 4.94 o 4 5 0 60.99 63.17 4.07 o 5 5 0 34.00 40.67 4.17 o -7 6 0 19.33 21.33 4.96 o -6 6 0 21.90 24.12 3.20 o -5 6 0 3.83 3.15 2.30 o -4 6 0 27.87 25.99 3.98 o -3 6 0 511.65 475.34 36.20 o -2 6 0 230.33 227.70 7.65 o -1 6 0 246.39 240.90 6.09 o 0 6 0 154.33 153.68 4.84 o 1 6 0 76.20 75.70 4.27 o 2 6 0 2.82 2.64 2.09 o 3 6 0 2.41 2.47 2.40 o 4 6 0 26.09 28.53 3.63 o -6 7 0 10.39 8.77 3.23 o -5 7 0 0.06 -1.10 3.24 o -4 7 0 7.44 7.07 2.72 o -3 7 0 50.31 50.42 4.19 o -2 7 0 80.05 93.54 5.44 o -1 7 0 93.25 96.73 4.49 o 0 7 0 56.39 57.96 3.47 o 1 7 0 53.89 56.88 6.27 o 2 7 0 82.96 82.01 7.88 o 3 7 0 5.17 7.25 2.88 o -6 8 0 1.75 3.63 3.30 o -5 8 0 1.92 0.54 3.21 o -4 8 0 64.22 52.52 4.56 o -3 8 0 28.36 29.54 3.63 o -2 8 0 32.26 34.06 3.71 o -1 8 0 27.61 29.53 3.38 o 0 8 0 27.61 26.23 5.92 o 1 8 0 6.58 11.80 5.49 o 2 8 0 0.71 -2.92 4.65 o -4 9 0 2.53 1.86 4.67 o -3 9 0 6.78 3.10 3.33 o -2 9 0 8.92 5.99 3.42 o -1 9 0 10.66 10.57 5.63 o 0 9 0 17.63 25.31 6.21 o -1 -9 1 0.34 -1.51 4.90 o 0 -9 1 11.13 12.25 6.00 o 1 -9 1 11.28 7.82 5.29 o 2 -9 1 1.00 3.51 3.33 o 3 -9 1 1.08 -1.85 3.15 o 4 -9 1 11.41 7.54 3.63 o -2 -8 1 23.37 27.46 6.25 o -1 -8 1 38.45 41.26 6.78 o 0 -8 1 41.35 43.85 6.31 o 1 -8 1 28.65 33.65 3.53 o 2 -8 1 0.13 0.49 4.24 o 3 -8 1 13.50 11.15 3.14 o 4 -8 1 65.82 57.71 4.53 o 5 -8 1 19.54 25.05 7.05 o 6 -8 1 6.20 6.64 4.47 o -4 -7 1 2.28 5.32 3.18 o -3 -7 1 31.17 35.01 3.62 o -2 -7 1 6.44 9.35 2.59 o -1 -7 1 113.82 115.45 8.29 o 0 -7 1 117.48 120.58 4.57 o 1 -7 1 32.61 33.37 5.83 o 2 -7 1 0.03 0.20 2.23 o 3 -7 1 48.69 41.04 3.55 o 4 -7 1 60.62 70.10 4.29 o 5 -7 1 38.65 40.37 3.71 o 6 -7 1 12.89 10.98 4.41 o -5 -6 1 0.07 2.85 3.72 o -4 -6 1 17.38 18.41 3.19 o -3 -6 1 78.76 82.47 5.45 o -2 -6 1 155.79 153.66 8.18 o -1 -6 1 318.04 323.49 7.01 o 0 -6 1 227.71 242.62 7.05 o 1 -6 1 41.33 38.70 2.49 o 2 -6 1 12.26 9.38 2.25 o 3 -6 1 258.81 246.79 6.48 o 4 -6 1 96.29 100.51 4.49 o 5 -6 1 62.04 71.40 3.93 o 6 -6 1 35.53 35.36 5.02 o 7 -6 1 12.43 7.41 4.55 o -5 -5 1 0.03 1.55 2.74 o -4 -5 1 54.00 55.14 3.77 o -3 -5 1 17.92 19.35 2.74 o -2 -5 1 488.07 494.36 9.10 o -1 -5 1 638.64 645.30 8.24 o 0 -5 1 315.69 312.14 4.81 o 1 -5 1 61.96 61.88 2.20 o 2 -5 1 98.34 89.68 2.89 o 3 -5 1 249.02 248.61 4.66 o 4 -5 1 157.12 166.98 8.52 o 5 -5 1 125.32 124.14 4.56 o 6 -5 1 68.77 82.58 6.06 o 7 -5 1 28.04 18.84 4.59 o -6 -4 1 9.22 10.22 4.20 o -5 -4 1 7.17 7.86 2.69 o -4 -4 1 109.27 107.88 4.33 o -3 -4 1 317.87 308.47 8.57 o -2 -4 1 1122.37 1151.69 16.69 o -1 -4 1 1064.97 1068.52 14.45 o 0 -4 1 487.26 492.10 6.28 o 1 -4 1 10.31 10.36 1.03 o 2 -4 1 642.32 637.60 8.15 o 3 -4 1 232.14 235.51 4.09 o 4 -4 1 276.61 285.64 4.82 o 5 -4 1 238.86 245.47 4.68 o 6 -4 1 102.32 98.70 5.73 o 7 -4 1 67.52 53.90 5.33 o -7 -3 1 12.45 7.05 3.13 o -6 -3 1 7.38 3.98 2.55 o -5 -3 1 28.02 31.80 4.48 o -4 -3 1 8.66 9.50 3.06 o -3 -3 1 942.56 987.41 14.69 o -2 -3 1 1721.53 1795.62 18.89 o -1 -3 1 1311.91 1362.37 21.17 o 0 -3 1 707.60 708.90 9.06 o 1 -3 1 66.45 69.63 1.82 o 2 -3 1 497.81 497.70 6.32 o 3 -3 1 275.27 270.39 4.18 o 4 -3 1 539.12 521.68 7.04 o 5 -3 1 329.99 335.71 5.55 o 6 -3 1 171.77 174.96 5.09 o 7 -3 1 88.83 86.03 6.27 o -7 -2 1 30.46 24.74 8.78 o -6 -2 1 0.75 -0.53 2.25 o -5 -2 1 42.04 43.91 2.97 o -4 -2 1 273.57 282.24 6.17 o -3 -2 1 1823.89 1869.08 24.88 o -2 -2 1 2393.96 2555.48 44.24 o -1 -2 1 2017.76 2104.25 26.63 o 0 -2 1 344.32 351.22 4.21 o 1 -2 1 955.54 948.83 12.78 o 2 -2 1 190.02 208.87 3.15 o 3 -2 1 521.81 523.07 6.58 o 4 -2 1 794.53 798.04 9.69 o 5 -2 1 398.60 366.79 5.96 o 6 -2 1 339.70 328.82 7.00 o 7 -2 1 49.04 60.14 5.51 o -7 -1 1 25.01 29.19 4.99 o -6 -1 1 0.27 -2.47 3.10 o -5 -1 1 1.58 0.82 5.10 o -4 -1 1 750.65 815.25 17.65 o -3 -1 1 2198.50 2319.77 29.37 o -2 -1 1 2357.15 2506.08 38.74 o -1 -1 1 2385.48 2583.77 32.04 o 0 -1 1 5.15 3.30 0.58 o 1 -1 1 371.41 376.49 5.38 o 2 -1 1 114.13 113.65 2.66 o 3 -1 1 1050.61 1049.74 11.69 o 4 -1 1 786.91 775.82 10.74 o 5 -1 1 540.96 531.24 7.52 o 6 -1 1 313.69 312.35 9.88 o 7 -1 1 17.28 24.54 4.65 o -8 0 1 31.83 27.19 4.74 o -7 0 1 12.15 12.08 3.81 o -6 0 1 0.02 -2.67 1.89 o -5 0 1 76.31 74.93 5.18 o -4 0 1 1241.60 1278.23 14.10 o -3 0 1 2034.91 2151.39 22.19 o -2 0 1 2955.52 3127.98 35.35 o -1 0 1 1193.47 1250.65 21.37 o 1 0 1 2.52 -0.77 0.51 o 2 0 1 256.02 259.82 5.47 o 3 0 1 1220.71 1253.16 13.77 o 4 0 1 734.49 723.04 9.07 o 5 0 1 934.23 898.20 14.07 o 6 0 1 178.87 184.32 5.67 o 7 0 1 6.41 2.86 3.92 o -8 1 1 24.05 21.17 3.29 o -7 1 1 8.01 11.18 2.61 o -6 1 1 12.23 8.76 2.10 o -5 1 1 233.56 245.13 4.32 o -4 1 1 1190.99 1226.48 13.63 o -3 1 1 1608.19 1670.72 17.54 o -2 1 1 2650.16 2753.70 27.73 o -1 1 1 105.29 104.59 2.17 o 0 1 1 2.09 0.55 0.41 o 1 1 1 20.39 22.57 0.95 o 2 1 1 835.72 865.55 9.79 o 3 1 1 867.26 900.58 10.55 o 4 1 1 816.59 830.04 11.78 o 5 1 1 587.85 586.61 10.58 o 6 1 1 73.70 78.41 4.23 o 7 1 1 0.60 2.31 4.12 o -8 2 1 11.93 8.23 3.92 o -7 2 1 13.68 13.25 2.45 o -6 2 1 2.82 4.12 1.49 o -5 2 1 344.45 344.34 9.37 o -4 2 1 762.79 775.10 9.27 o -3 2 1 1478.28 1483.69 15.82 o -2 2 1 1233.84 1238.17 23.41 o -1 2 1 107.30 95.94 2.54 o 0 2 1 173.37 162.58 2.66 o 1 2 1 0.78 0.14 0.85 o 2 2 1 737.32 745.67 8.78 o 3 2 1 618.09 612.36 7.86 o 4 2 1 1298.99 1263.53 18.56 o 5 2 1 299.02 301.56 7.21 o 6 2 1 32.42 36.05 3.47 o -7 3 1 15.99 17.54 3.94 o -6 3 1 24.86 25.39 2.67 o -5 3 1 284.76 273.53 4.70 o -4 3 1 512.64 490.84 6.56 o -3 3 1 1081.46 1075.21 13.30 o -2 3 1 202.21 186.64 9.55 o -1 3 1 189.39 173.11 3.98 o 0 3 1 177.94 183.61 2.96 o 1 3 1 167.79 173.96 3.21 o 2 3 1 408.40 392.49 5.55 o 3 3 1 575.25 584.54 10.11 o 4 3 1 556.65 564.64 32.03 o 5 3 1 120.07 126.18 5.19 o 6 3 1 6.47 9.73 3.18 o -7 4 1 0.97 0.07 2.46 o -6 4 1 36.58 35.76 3.05 o -5 4 1 148.25 137.09 4.68 o -4 4 1 348.17 324.15 6.96 o -3 4 1 481.87 468.23 14.01 o -2 4 1 184.73 169.13 4.48 o -1 4 1 269.36 259.29 3.90 o 0 4 1 55.61 55.29 1.89 o 1 4 1 139.18 143.07 3.17 o 2 4 1 240.76 244.02 4.29 o 3 4 1 859.09 841.37 21.87 o 4 4 1 240.24 248.43 6.79 o 5 4 1 50.55 51.07 4.12 o -7 5 1 0.32 -0.75 2.64 o -6 5 1 35.84 40.07 3.29 o -5 5 1 83.87 77.10 4.06 o -4 5 1 217.08 215.80 6.07 o -3 5 1 80.00 73.01 3.56 o -2 5 1 148.09 151.06 4.70 o -1 5 1 145.53 144.77 4.49 o 0 5 1 0.42 -0.51 1.20 o 1 5 1 76.75 83.51 4.20 o 2 5 1 190.09 191.45 7.54 o 3 5 1 271.57 257.40 6.74 o 4 5 1 84.31 82.21 4.52 o 5 5 1 9.20 7.83 3.15 o -7 6 1 0.88 -2.95 2.90 o -6 6 1 14.73 10.62 2.94 o -5 6 1 38.02 32.26 3.25 o -4 6 1 91.75 96.18 4.74 o -3 6 1 66.27 60.32 3.71 o -2 6 1 112.42 111.44 9.44 o -1 6 1 63.02 63.86 3.61 o 0 6 1 2.98 5.55 2.21 o 1 6 1 44.63 40.03 5.25 o 2 6 1 293.32 292.10 7.12 o 3 6 1 96.72 96.33 4.87 o 4 6 1 32.73 37.45 5.63 o -6 7 1 7.55 7.84 3.15 o -5 7 1 21.07 19.04 3.39 o -4 7 1 6.88 11.38 3.12 o -3 7 1 37.50 34.79 7.30 o -2 7 1 41.33 40.02 3.52 o -1 7 1 7.47 8.92 3.07 o 0 7 1 5.24 4.34 3.44 o 1 7 1 28.01 28.27 5.37 o 2 7 1 70.18 85.66 7.78 o 3 7 1 26.84 27.32 6.06 o -5 8 1 8.73 11.73 5.08 o -4 8 1 8.31 6.11 3.24 o -3 8 1 21.93 20.19 3.51 o -2 8 1 24.51 28.34 3.67 o -1 8 1 1.54 -1.12 2.81 o 0 8 1 4.19 8.12 5.16 o 1 8 1 60.75 61.45 7.82 o -4 9 1 3.70 2.09 3.40 o -3 9 1 5.46 1.33 3.52 o -2 9 1 3.58 2.91 9.21 o -1 9 1 0.09 3.53 4.96 o -1 -9 2 0.31 -0.06 5.21 o 0 -9 2 0.61 -4.76 5.19 o 1 -9 2 26.87 22.05 6.47 o 2 -9 2 16.39 16.83 4.19 o 3 -9 2 9.58 7.36 3.35 o 4 -9 2 0.22 -2.45 3.92 o -3 -8 2 13.27 9.54 3.29 o -2 -8 2 55.31 64.08 7.35 o -1 -8 2 7.29 8.84 5.06 o 0 -8 2 6.56 10.72 4.80 o 1 -8 2 13.13 15.68 2.94 o 2 -8 2 39.14 42.29 3.83 o 3 -8 2 50.97 43.09 3.91 o 4 -8 2 21.04 24.62 3.96 o 5 -8 2 7.56 7.13 4.10 o -4 -7 2 35.10 34.36 5.79 o -3 -7 2 16.31 20.15 3.18 o -2 -7 2 16.76 16.16 2.69 o -1 -7 2 3.29 3.30 2.14 o 0 -7 2 70.69 69.33 2.86 o 1 -7 2 58.17 57.50 3.56 o 2 -7 2 90.41 91.66 5.71 o 3 -7 2 6.79 6.75 2.61 o 4 -7 2 37.99 43.41 3.62 o 5 -7 2 14.16 15.27 4.41 o 6 -7 2 0.04 -2.29 4.02 o -5 -6 2 44.11 48.79 4.34 o -4 -6 2 53.68 55.79 4.05 o -3 -6 2 291.14 291.74 7.29 o -2 -6 2 89.85 89.31 4.08 o -1 -6 2 2.31 4.34 1.86 o 0 -6 2 16.43 18.82 1.63 o 1 -6 2 146.37 138.41 3.45 o 2 -6 2 349.63 349.38 14.14 o 3 -6 2 194.06 191.53 12.28 o 4 -6 2 104.45 96.74 4.11 o 5 -6 2 80.43 77.54 5.90 o 6 -6 2 0.39 -4.62 3.08 o 7 -6 2 8.26 7.06 4.47 o -6 -5 2 47.25 53.85 7.03 o -5 -5 2 86.38 89.37 4.60 o -4 -5 2 61.78 66.44 4.23 o -3 -5 2 117.18 125.20 5.53 o -2 -5 2 104.05 104.34 3.85 o -1 -5 2 106.94 109.42 5.11 o 0 -5 2 62.70 63.49 3.66 o 1 -5 2 389.19 362.50 7.79 o 2 -5 2 34.58 31.70 1.95 o 3 -5 2 344.87 336.89 10.06 o 4 -5 2 199.00 201.93 4.30 o 5 -5 2 15.63 16.41 2.31 o 6 -5 2 0.02 -3.29 2.96 o 7 -5 2 4.51 6.35 4.41 o -6 -4 2 60.78 53.50 4.09 o -5 -4 2 93.92 91.65 4.48 o -4 -4 2 824.86 822.94 13.66 o -3 -4 2 386.89 371.40 8.31 o -2 -4 2 39.87 38.91 2.37 o -1 -4 2 47.50 49.98 2.31 o 0 -4 2 236.43 232.90 3.72 o 1 -4 2 1360.97 1327.34 14.78 o 2 -4 2 865.18 827.83 18.15 o 3 -4 2 684.42 666.82 9.24 o 4 -4 2 506.07 529.42 7.41 o 5 -4 2 24.32 23.97 2.52 o 6 -4 2 6.71 6.16 4.87 o 7 -4 2 102.96 102.05 4.89 o -7 -3 2 34.72 37.98 5.91 o -6 -3 2 97.09 97.00 4.83 o -5 -3 2 85.96 90.06 4.12 o -4 -3 2 282.29 282.32 11.91 o -3 -3 2 526.79 514.93 8.81 o -2 -3 2 198.86 248.40 5.91 o -1 -3 2 0.10 -0.28 0.58 o 0 -3 2 719.82 699.16 8.03 o 1 -3 2 21.02 25.00 1.26 o 2 -3 2 1518.79 1454.23 20.64 o 3 -3 2 1029.37 1036.24 11.92 o 4 -3 2 170.01 172.46 3.63 o 5 -3 2 26.93 28.28 3.47 o 6 -3 2 0.22 3.78 2.29 o 7 -3 2 38.24 37.56 5.23 o -7 -2 2 32.21 27.62 3.33 o -6 -2 2 69.01 81.32 4.18 o -5 -2 2 1105.76 1101.40 16.85 o -4 -2 2 691.00 693.28 23.06 o -3 -2 2 378.25 353.40 10.36 o -2 -2 2 993.25 1083.82 14.87 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