#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/15/2231528.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_2231528_Fobs loop_ _publ_author_name 'Niu, Jun-long' 'Wang, Xia' 'Zhang, Lin-bao' 'Song, Mao-ping' _publ_section_title ; Bis(2-bromo-5-methylphenoxy)methane ; _journal_coeditor_code HB6383 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2539 _journal_volume 67 _journal_year 2011 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.7752 _cell_length_b 15.8690 _cell_length_c 4.3272 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file hb6383Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21212 in P21212' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.13 _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' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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 2 0 0 388.98 429.42 26.03 o 4 0 0 6035.69 6145.17 138.20 o 6 0 0 2910.37 2995.08 119.64 o 8 0 0 1406.79 1261.65 87.42 o 10 0 0 439.61 455.10 60.11 o 12 0 0 5.75 12.84 8.52 o 1 1 0 162.06 190.14 11.56 o 2 1 0 1196.06 1267.98 156.06 o 3 1 0 11299.41 10339.61 244.18 o 4 1 0 19.33 18.35 5.51 o 5 1 0 8.38 9.06 4.33 o 6 1 0 253.62 245.29 24.01 o 7 1 0 2980.64 2853.29 88.79 o 8 1 0 117.69 117.62 18.90 o 9 1 0 1202.11 1191.35 69.61 o 10 1 0 80.90 105.12 20.71 o 11 1 0 293.86 299.87 35.25 o 12 1 0 24.88 28.13 11.21 o 0 2 0 5542.76 5495.73 60.00 o 1 2 0 6786.46 6390.52 71.08 o 2 2 0 285.38 319.15 14.74 o 3 2 0 187.88 184.07 25.80 o 4 2 0 7415.10 6687.41 97.84 o 5 2 0 576.43 552.21 46.11 o 6 2 0 932.61 914.56 46.80 o 7 2 0 20.45 14.36 4.90 o 8 2 0 171.05 162.36 32.22 o 9 2 0 294.19 281.47 27.66 o 10 2 0 279.37 259.41 36.48 o 11 2 0 2.69 -0.70 7.12 o 12 2 0 15.99 6.30 5.84 o 1 3 0 1161.69 1215.19 36.18 o 2 3 0 4676.98 4458.78 81.12 o 3 3 0 1617.94 1556.14 55.91 o 4 3 0 1148.85 1203.36 41.62 o 5 3 0 597.29 720.67 36.19 o 6 3 0 768.89 731.15 57.78 o 7 3 0 832.86 753.91 66.41 o 8 3 0 1743.48 1979.49 128.51 o 9 3 0 101.90 87.57 19.35 o 10 3 0 26.67 31.28 16.11 o 11 3 0 109.74 117.66 28.48 o 12 3 0 210.07 208.58 30.93 o 0 4 0 3767.50 3874.35 70.73 o 1 4 0 7827.75 7730.84 71.74 o 2 4 0 80.94 73.74 8.58 o 3 4 0 3066.19 3161.92 63.93 o 4 4 0 1626.74 1668.17 42.17 o 5 4 0 6696.05 6872.00 155.01 o 6 4 0 600.82 625.31 39.93 o 7 4 0 1.89 8.55 4.58 o 8 4 0 70.79 70.07 17.06 o 9 4 0 487.87 498.53 46.80 o 10 4 0 209.59 185.12 39.45 o 11 4 0 152.65 144.38 31.40 o 12 4 0 5.33 -1.40 3.38 o 1 5 0 9.56 11.70 2.83 o 2 5 0 6138.43 6093.49 85.10 o 3 5 0 1226.01 1289.75 44.52 o 4 5 0 3068.19 3143.19 65.67 o 5 5 0 1.86 2.78 2.59 o 6 5 0 636.47 603.27 43.77 o 7 5 0 22.67 23.34 13.07 o 8 5 0 1240.71 1416.03 78.55 o 9 5 0 94.68 81.14 19.51 o 10 5 0 4.87 -0.35 8.64 o 11 5 0 2.00 -3.74 8.99 o 12 5 0 233.34 263.09 33.15 o 0 6 0 56.25 56.03 10.97 o 1 6 0 6361.58 6429.46 83.04 o 2 6 0 1.42 3.93 2.54 o 3 6 0 1133.24 1123.47 43.78 o 4 6 0 234.54 293.30 19.00 o 5 6 0 3333.04 3363.97 89.81 o 6 6 0 7.60 13.36 5.34 o 7 6 0 72.61 97.46 28.83 o 8 6 0 11.32 7.88 9.05 o 9 6 0 688.09 790.79 82.64 o 10 6 0 27.19 37.35 15.87 o 11 6 0 212.96 222.94 37.12 o 12 6 0 41.53 38.17 12.26 o 1 7 0 712.38 779.24 42.25 o 2 7 0 5314.28 5397.56 155.65 o 3 7 0 244.63 249.22 21.81 o 4 7 0 1263.50 1253.55 46.71 o 5 7 0 32.33 28.95 8.92 o 6 7 0 612.16 731.85 75.40 o 7 7 0 265.98 314.77 27.77 o 8 7 0 1031.17 1086.45 70.20 o 9 7 0 9.65 3.62 9.80 o 10 7 0 17.98 37.70 18.56 o 11 7 0 11.90 18.91 11.09 o 0 8 0 207.73 183.37 23.58 o 1 8 0 1118.12 1027.90 39.45 o 2 8 0 368.39 373.28 37.23 o 3 8 0 313.29 346.37 27.84 o 4 8 0 549.57 577.64 38.45 o 5 8 0 1747.76 1641.92 68.55 o 6 8 0 213.76 259.59 45.99 o 7 8 0 73.43 58.34 12.12 o 8 8 0 67.06 72.35 17.17 o 9 8 0 157.79 162.71 35.25 o 10 8 0 204.45 255.62 41.90 o 11 8 0 133.45 120.34 24.16 o 1 9 0 1964.14 2117.83 60.87 o 2 9 0 356.11 274.41 34.78 o 3 9 0 2396.84 2511.62 107.62 o 4 9 0 531.22 472.36 36.49 o 5 9 0 46.77 49.96 18.79 o 6 9 0 74.32 75.39 13.51 o 7 9 0 561.76 649.43 40.75 o 8 9 0 233.17 222.36 43.30 o 9 9 0 1.68 4.20 5.84 o 10 9 0 10.50 10.62 8.64 o 11 9 0 108.71 129.56 23.34 o 0 10 0 2438.00 2656.12 102.48 o 1 10 0 841.69 867.41 41.65 o 2 10 0 10.27 7.35 7.00 o 4 10 0 1358.45 1321.99 86.02 o 5 10 0 150.61 149.78 21.90 o 6 10 0 1121.53 1093.89 61.74 o 7 10 0 49.93 42.90 12.66 o 8 10 0 78.04 84.27 25.91 o 9 10 0 3.19 3.85 6.07 o 10 10 0 301.86 296.47 39.80 o 1 11 0 793.69 767.93 41.74 o 2 11 0 9.31 9.10 7.12 o 3 11 0 1953.90 1788.65 103.77 o 4 11 0 62.78 42.88 10.94 o 5 11 0 77.04 97.85 15.20 o 6 11 0 0.42 -2.98 2.98 o 7 11 0 694.20 723.32 50.60 o 8 11 0 272.54 255.50 43.30 o 9 11 0 30.86 35.48 14.71 o 10 11 0 20.79 15.76 7.24 o 0 12 0 916.73 899.81 65.95 o 1 12 0 74.44 66.18 18.79 o 2 12 0 387.26 395.16 96.30 o 3 12 0 9.04 19.41 8.55 o 4 12 0 276.34 320.43 27.63 o 5 12 0 4.87 7.89 3.54 o 6 12 0 171.80 174.49 19.99 o 7 12 0 35.40 41.16 11.18 o 8 12 0 0.33 25.33 16.22 o 9 12 0 48.56 53.93 16.81 o 1 13 0 405.59 322.06 33.05 o 2 13 0 707.27 722.28 160.14 o 3 13 0 217.29 190.18 50.66 o 4 13 0 0.04 9.10 9.22 o 5 13 0 5.07 -0.17 2.56 o 6 13 0 332.35 371.29 28.64 o 7 13 0 510.93 501.29 38.91 o 8 13 0 12.82 17.63 8.40 o 9 13 0 64.90 58.36 15.76 o 0 14 0 728.07 738.73 84.97 o 1 14 0 346.22 384.67 31.30 o 2 14 0 104.58 135.86 37.47 o 3 14 0 9.17 11.09 11.09 o 4 14 0 317.25 400.36 59.53 o 5 14 0 168.27 206.61 21.51 o 6 14 0 74.93 74.39 12.12 o 7 14 0 0.48 3.06 4.84 o 8 14 0 3.77 -4.79 4.79 o 1 15 0 16.93 16.62 8.32 o 2 15 0 315.11 456.38 66.30 o 3 15 0 269.07 281.18 50.66 o 4 15 0 15.46 14.77 10.74 o 5 15 0 37.16 42.60 11.27 o 6 15 0 162.63 210.80 33.50 o 7 15 0 38.16 18.74 13.66 o 0 16 0 22.19 40.62 18.91 o 1 16 0 122.33 115.37 21.26 o 2 16 0 5.30 15.52 11.44 o 3 16 0 28.67 29.41 15.64 o 4 16 0 23.58 28.42 9.49 o 5 16 0 93.06 134.11 26.96 o 6 16 0 29.14 47.86 14.82 o 1 17 0 0.77 2.13 2.59 o 2 17 0 235.18 213.48 38.52 o 3 17 0 0.66 0.79 3.68 o 4 17 0 70.12 56.96 16.69 o 5 17 0 40.66 36.53 12.72 o 0 18 0 3.30 0.35 1.75 o 1 18 0 60.21 85.44 20.66 o 2 18 0 2.57 1.50 3.49 o 3 18 0 17.74 22.18 9.92 o 4 18 0 0.22 8.17 5.72 o 0 0 1 13254.81 11672.19 121.04 o 1 0 1 1176.23 1106.77 23.31 o 2 0 1 87.61 98.68 9.52 o 3 0 1 2000.08 2036.72 86.75 o 4 0 1 1714.63 1775.63 43.43 o 5 0 1 335.07 332.31 40.62 o 6 0 1 478.66 366.51 46.46 o 7 0 1 990.33 929.11 76.80 o 8 0 1 414.27 301.96 50.42 o 9 0 1 180.15 180.57 27.07 o 10 0 1 59.79 67.08 16.23 o 11 0 1 0.28 0.35 7.00 o 12 0 1 0.00 2.57 5.84 o -12 1 1 48.46 38.28 13.89 o -11 1 1 127.29 125.71 30.00 o -10 1 1 391.24 389.18 38.08 o -9 1 1 425.63 404.31 39.89 o -8 1 1 98.41 97.93 28.60 o -7 1 1 989.34 889.65 75.40 o -6 1 1 1240.52 1173.17 82.99 o -5 1 1 101.10 87.07 21.24 o -4 1 1 807.75 767.35 55.73 o -3 1 1 1520.99 1553.19 32.48 o -2 1 1 2186.75 2537.69 55.79 o -1 1 1 3500.15 3815.91 56.51 o 0 1 1 2689.60 2398.69 22.97 o 1 1 1 3135.21 2827.02 45.16 o 2 1 1 2253.13 2221.28 51.06 o 3 1 1 1471.76 1439.27 44.26 o 4 1 1 896.29 880.57 30.23 o 5 1 1 84.72 94.47 11.34 o 6 1 1 1200.20 1207.72 83.69 o 7 1 1 991.20 914.63 75.99 o 8 1 1 107.35 108.20 27.90 o 9 1 1 431.60 413.03 40.99 o 10 1 1 411.52 372.34 55.56 o 11 1 1 131.57 82.52 25.21 o 12 1 1 44.22 36.30 13.89 o -12 2 1 8.92 11.44 9.10 o -11 2 1 62.20 80.42 24.63 o -10 2 1 205.92 219.09 43.42 o -9 2 1 177.80 198.34 28.52 o -8 2 1 376.00 352.87 46.16 o -7 2 1 936.65 843.32 74.35 o -6 2 1 696.49 587.69 58.94 o -5 2 1 692.38 597.03 55.56 o -4 2 1 4177.15 4027.02 135.40 o -3 2 1 3395.95 2927.50 49.49 o 0 2 1 5390.70 4765.03 69.10 o 1 2 1 11001.81 9795.28 85.41 o 2 2 1 2598.70 2581.45 149.75 o 3 2 1 3295.58 3536.38 56.78 o 4 2 1 4291.65 4608.00 74.27 o 5 2 1 676.85 689.93 31.78 o 6 2 1 771.65 775.56 45.54 o 7 2 1 922.58 777.95 69.57 o 8 2 1 370.82 366.51 51.94 o 9 2 1 156.72 135.28 23.27 o 10 2 1 193.80 155.47 36.53 o 11 2 1 52.84 44.70 19.96 o 12 2 1 9.65 7.35 6.19 o -12 3 1 73.11 75.40 19.61 o -11 3 1 88.43 98.86 26.85 o -10 3 1 221.91 205.43 41.79 o -9 3 1 91.82 106.68 32.10 o -8 3 1 548.37 586.53 47.30 o -7 3 1 773.74 737.22 70.15 o -6 3 1 1029.07 988.17 77.27 o -5 3 1 1211.83 1131.15 77.62 o 0 3 1 26.07 25.39 3.40 o 1 3 1 3652.94 3388.68 107.50 o 2 3 1 776.11 809.16 39.59 o 3 3 1 811.72 851.30 34.49 o 4 3 1 1610.33 1772.25 53.03 o 5 3 1 1097.92 1156.86 52.14 o 6 3 1 1084.87 1095.36 53.93 o 8 3 1 574.57 608.94 48.61 o 9 3 1 90.87 102.37 28.13 o 10 3 1 232.47 205.44 27.72 o 11 3 1 84.17 63.61 19.73 o 12 3 1 72.86 45.64 13.31 o -12 4 1 56.66 63.73 17.39 o -11 4 1 33.35 44.82 19.49 o -10 4 1 103.75 114.97 31.75 o -9 4 1 207.72 191.07 41.67 o -8 4 1 236.95 201.81 42.37 o -7 4 1 89.83 75.52 22.64 o -6 4 1 371.12 330.21 45.75 o -1 4 1 2553.43 2407.16 65.83 o 0 4 1 269.31 276.98 17.69 o 1 4 1 2571.03 2526.39 39.34 o 2 4 1 3148.82 3143.90 82.18 o 3 4 1 1400.68 1454.26 48.28 o 4 4 1 1185.49 1214.44 46.79 o 5 4 1 1249.05 1414.05 58.83 o 6 4 1 367.26 341.53 31.08 o 7 4 1 69.66 59.18 18.33 o 8 4 1 226.93 221.42 42.25 o 9 4 1 192.85 171.11 38.63 o 10 4 1 106.92 108.82 20.23 o 11 4 1 37.61 38.90 10.39 o 12 4 1 57.62 43.65 13.31 o -12 5 1 93.87 105.05 21.13 o -11 5 1 75.22 78.44 22.64 o -10 5 1 57.36 68.17 23.23 o -9 5 1 402.49 413.20 60.70 o -8 5 1 382.70 382.84 40.87 o -7 5 1 195.64 226.56 42.95 o -3 5 1 450.29 478.21 43.07 o -2 5 1 1573.40 1588.12 67.82 o -1 5 1 1558.07 1722.81 63.15 o 0 5 1 53.10 60.21 6.04 o 1 5 1 1556.32 1521.86 31.32 o 2 5 1 1665.81 1624.84 51.21 o 3 5 1 449.90 474.50 59.35 o 4 5 1 733.85 767.21 35.46 o 5 5 1 1601.14 1709.25 53.73 o 6 5 1 402.70 395.79 27.48 o 7 5 1 182.28 167.38 36.30 o 8 5 1 388.15 445.64 61.75 o 9 5 1 419.52 454.16 61.51 o 10 5 1 59.28 58.98 15.12 o 11 5 1 77.82 73.90 13.61 o -11 6 1 67.94 53.23 17.63 o -10 6 1 11.29 14.82 11.09 o -9 6 1 276.29 301.73 51.47 o -8 6 1 262.56 271.64 34.93 o -7 6 1 50.72 56.97 15.71 o -6 6 1 497.89 515.91 61.51 o -5 6 1 1353.70 1418.52 94.08 o -4 6 1 671.27 720.29 61.05 o -3 6 1 626.51 599.83 50.54 o -2 6 1 2733.07 2889.71 116.37 o -1 6 1 1477.77 1510.28 119.93 o 0 6 1 274.64 320.47 17.82 o 1 6 1 1310.30 1293.61 41.87 o 2 6 1 2789.25 2862.98 68.30 o 3 6 1 627.00 676.42 48.15 o 4 6 1 648.43 700.89 33.03 o 5 6 1 1332.21 1302.17 48.24 o 6 6 1 491.13 480.01 37.48 o 7 6 1 44.65 39.89 13.33 o 8 6 1 261.47 310.95 51.94 o 9 6 1 266.70 316.43 51.12 o 10 6 1 11.70 3.78 6.19 o 11 6 1 65.96 59.80 17.04 o -11 7 1 123.16 118.82 25.33 o -10 7 1 19.51 11.44 8.75 o -9 7 1 128.15 156.41 36.30 o -8 7 1 283.13 288.75 35.65 o -7 7 1 176.60 154.44 25.37 o -6 7 1 253.38 281.42 46.81 o -5 7 1 717.37 727.64 70.03 o -4 7 1 586.66 635.78 60.93 o -3 7 1 289.66 341.29 41.20 o -2 7 1 2124.76 2287.75 92.79 o -1 7 1 1040.70 1080.48 78.67 o 0 7 1 1109.84 1092.94 37.69 o 1 7 1 958.33 1008.18 41.59 o 2 7 1 2164.05 2235.81 83.86 o 3 7 1 329.94 327.87 26.77 o 4 7 1 568.72 591.85 37.76 o 5 7 1 728.89 726.09 44.40 o 6 7 1 253.26 341.76 51.24 o 7 7 1 179.47 213.80 40.21 o 8 7 1 302.32 336.39 54.28 o 9 7 1 122.05 153.96 35.60 o 10 7 1 21.99 15.57 7.95 o 11 7 1 128.21 128.86 24.28 o -11 8 1 82.99 97.35 21.24 o -10 8 1 80.04 85.21 23.81 o -9 8 1 119.24 148.82 34.32 o -8 8 1 202.32 277.10 48.21 o -7 8 1 231.20 244.35 25.91 o -6 8 1 292.31 353.40 37.10 o -5 8 1 638.67 706.87 73.42 o -4 8 1 618.36 702.43 66.30 o -3 8 1 597.06 577.07 54.51 o -2 8 1 1605.81 1639.01 82.64 o 0 8 1 122.60 112.74 20.09 o 1 8 1 1081.22 1118.98 50.60 o 2 8 1 1575.62 1595.22 57.15 o 3 8 1 586.57 539.98 36.21 o 4 8 1 601.63 569.16 32.49 o 5 8 1 629.02 591.41 42.55 o 6 8 1 304.51 336.63 52.99 o 7 8 1 225.62 231.34 45.17 o 8 8 1 199.15 227.26 44.59 o 9 8 1 114.42 121.27 29.76 o 10 8 1 74.56 92.09 23.34 o 11 8 1 84.94 74.94 17.74 o -11 9 1 74.49 89.99 18.21 o -10 9 1 58.25 74.35 20.66 o -9 9 1 72.69 93.84 26.50 o -8 9 1 161.67 158.04 35.37 o -7 9 1 250.02 261.40 26.14 o -6 9 1 283.93 309.43 40.62 o -5 9 1 588.75 631.35 68.63 o -4 9 1 728.81 744.69 68.75 o -3 9 1 832.40 861.64 68.87 o -1 9 1 709.00 734.65 51.12 o 0 9 1 576.00 512.29 45.05 o 1 9 1 699.96 672.60 105.34 o 2 9 1 377.94 383.44 30.87 o 3 9 1 816.02 799.90 46.80 o 4 9 1 733.09 702.49 36.88 o 5 9 1 576.00 568.80 45.55 o 6 9 1 298.55 282.11 25.23 o 7 9 1 280.95 291.99 25.95 o 8 9 1 164.23 192.36 39.45 o 9 9 1 66.09 64.31 20.89 o 10 9 1 56.16 59.76 17.51 o 11 9 1 72.01 62.45 14.59 o -10 10 1 93.46 124.19 24.16 o -9 10 1 21.49 24.51 13.07 o -8 10 1 62.35 99.10 26.73 o -7 10 1 71.96 102.39 19.88 o -6 10 1 391.76 478.66 55.50 o -5 10 1 13.75 17.17 14.06 o -4 10 1 123.36 125.01 29.41 o -2 10 1 260.22 260.41 34.90 o -1 10 1 216.88 219.79 30.11 o 0 10 1 586.19 554.66 49.96 o 1 10 1 187.58 195.13 57.19 o 2 10 1 238.97 215.70 34.08 o 3 10 1 463.17 473.14 40.09 o 4 10 1 139.94 129.79 29.88 o 5 10 1 8.44 -1.30 3.36 o 6 10 1 374.02 369.65 29.37 o 7 10 1 67.86 100.56 24.57 o 8 10 1 60.12 52.64 22.29 o 9 10 1 20.23 24.51 13.07 o 10 10 1 97.96 105.63 22.53 o -10 11 1 45.52 57.31 14.47 o -9 11 1 10.27 0.82 6.30 o -8 11 1 52.02 61.28 20.08 o -7 11 1 278.00 308.38 47.97 o -6 11 1 274.28 403.04 56.26 o -5 11 1 103.12 173.45 37.23 o -4 11 1 260.43 343.25 38.27 o -3 11 1 954.81 1033.02 267.58 o -2 11 1 114.52 119.76 24.98 o 0 11 1 810.70 769.08 63.61 o 1 11 1 275.65 251.07 36.53 o 2 11 1 97.34 92.09 23.81 o 3 11 1 1022.97 962.53 56.18 o 4 11 1 268.41 261.95 30.84 o 5 11 1 92.70 98.49 14.93 o 6 11 1 267.12 266.74 30.06 o 7 11 1 282.25 250.75 28.33 o 8 11 1 47.98 69.33 22.99 o 9 11 1 11.44 2.33 4.44 o 10 11 1 44.25 42.25 12.96 o -7 12 1 249.57 258.66 42.60 o -6 12 1 142.00 203.45 39.45 o -5 12 1 31.61 42.14 17.86 o -4 12 1 270.24 330.86 51.43 o -3 12 1 418.85 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