#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200836.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_2200836_Fobs loop_ _publ_author_name 'Eriksson, Johan' 'Eriksson, Lars' 'Hu, Jiwei' _publ_section_title ; 4-Bromophenyl 2,6-dibromophenyl ether ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o263 _journal_page_last o265 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.429 _cell_angle_gamma 90.000 _cell_length_a 11.9355 _cell_length_b 4.9785 _cell_length_c 22.1515 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file bt6108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W15 STOE IPDS measurement; test in P21/n (14)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3578.14 3306.42 60.58 o 4 0 0 17093.74 17181.98 452.46 o 6 0 0 243.31 291.09 53.91 o 8 0 0 59.33 47.45 51.24 o 10 0 0 4528.12 4500.86 73.07 o 12 0 0 685.25 615.42 55.23 o 14 0 0 185.57 168.49 61.00 o 1 1 0 33963.20 32418.37 390.10 o 2 1 0 358.20 353.21 51.83 o 3 1 0 4627.93 4569.16 69.70 o 4 1 0 161.49 167.77 42.17 o 5 1 0 2587.54 2507.56 45.16 o 6 1 0 56.56 98.35 38.74 o 7 1 0 845.86 857.24 38.79 o 8 1 0 6.51 38.70 43.00 o 9 1 0 3787.20 3654.40 68.55 o 10 1 0 5.13 21.86 42.16 o 11 1 0 1363.63 1336.05 39.91 o 12 1 0 59.88 66.25 36.80 o 13 1 0 280.39 253.91 36.31 o 14 1 0 27.25 17.49 40.82 o 1 2 0 27.16 46.63 69.36 o 2 2 0 362.74 340.36 55.03 o 3 2 0 179.79 195.65 45.81 o 4 2 0 1673.97 1714.32 47.47 o 5 2 0 556.21 651.82 43.03 o 6 2 0 0.78 9.80 41.15 o 7 2 0 240.20 222.38 46.97 o 8 2 0 96.59 73.74 37.51 o 9 2 0 208.48 240.09 41.48 o 10 2 0 1734.61 1639.84 43.71 o 11 2 0 54.55 0.35 36.37 o 12 2 0 223.55 184.78 37.43 o 13 2 0 9.36 34.55 41.77 o 1 3 0 3750.85 3914.38 88.26 o 2 3 0 1143.02 1164.07 68.79 o 3 3 0 157.08 150.42 64.80 o 4 3 0 7.56 28.30 52.65 o 5 3 0 245.13 275.74 48.08 o 6 3 0 246.42 258.41 43.04 o 7 3 0 1.99 -30.68 43.19 o 8 3 0 37.87 67.45 39.78 o 9 3 0 322.50 284.24 41.87 o 10 3 0 23.41 26.97 41.14 o 11 3 0 130.50 111.67 36.38 o 12 3 0 4.39 -8.03 38.48 o 0 4 0 774.80 751.54 158.79 o 1 4 0 130.24 121.79 78.70 o 2 4 0 40.08 78.31 76.76 o 3 4 0 66.43 82.81 65.67 o 4 4 0 2.30 -22.38 65.73 o 5 4 0 90.21 106.41 56.46 o 6 4 0 12.33 78.04 64.10 o 7 4 0 1.42 3.21 53.67 o 8 4 0 3.70 -18.61 51.10 o 9 4 0 78.20 31.94 37.84 o 10 4 0 167.61 124.81 52.51 o 1 5 0 16.91 30.22 108.88 o 2 5 0 22.54 26.16 74.02 o 3 5 0 59.84 87.42 63.88 o 4 5 0 26.75 41.44 64.33 o 5 5 0 14.70 2.25 62.22 o 6 5 0 0.25 3.73 69.85 o 7 5 0 22.22 35.30 69.03 o 8 5 0 0.55 34.94 66.07 o -13 0 1 390.89 305.95 50.61 o -11 0 1 824.94 853.91 60.02 o -9 0 1 603.87 707.69 62.83 o -7 0 1 18786.83 19240.54 86.75 o -5 0 1 4086.69 4309.52 62.11 o -3 0 1 251.92 206.10 51.71 o 1 0 1 81.45 61.25 76.64 o 3 0 1 73945.56 79303.76 1415.29 o 5 0 1 20496.85 20812.19 186.16 o 7 0 1 764.18 819.26 50.67 o 9 0 1 280.93 310.73 51.07 o 11 0 1 89.05 87.99 48.27 o 13 0 1 135.84 98.99 50.92 o -14 1 1 48.35 9.53 36.89 o -13 1 1 22.29 55.58 35.55 o -12 1 1 119.67 116.60 37.40 o -11 1 1 138.76 131.88 37.70 o -10 1 1 151.14 200.33 38.59 o -9 1 1 165.09 207.94 37.14 o -8 1 1 3803.53 3782.61 68.15 o -7 1 1 310.26 355.41 41.71 o -6 1 1 24816.78 25764.50 326.68 o -5 1 1 590.15 637.15 37.03 o -4 1 1 411.46 373.44 31.56 o -3 1 1 3476.11 3717.91 57.35 o -2 1 1 6618.19 6460.46 122.98 o -1 1 1 10771.26 10338.69 159.43 o 0 1 1 1363.31 1173.11 63.52 o 1 1 1 8076.25 7578.87 83.45 o 2 1 1 7605.02 7853.69 91.88 o 3 1 1 119.94 126.79 36.28 o 4 1 1 30956.34 31289.04 408.40 o 5 1 1 276.62 232.42 38.15 o 6 1 1 601.30 621.04 40.46 o 7 1 1 64.83 91.30 38.62 o 8 1 1 3388.11 3559.93 45.40 o 9 1 1 5.62 -0.94 36.10 o 10 1 1 1018.75 983.45 41.51 o 11 1 1 7.08 13.68 32.43 o 12 1 1 162.03 163.22 34.89 o 13 1 1 18.95 17.94 42.96 o 14 1 1 89.96 43.01 37.34 o -13 2 1 29.42 -2.01 39.87 o -12 2 1 193.81 197.76 38.44 o -11 2 1 97.12 116.29 35.62 o -10 2 1 57.72 91.31 33.72 o -9 2 1 252.52 253.74 41.75 o -8 2 1 907.56 911.96 44.07 o -7 2 1 7586.29 7693.37 153.51 o -6 2 1 159.92 162.45 43.45 o -5 2 1 3624.19 3590.77 51.50 o -4 2 1 20.26 52.78 44.71 o -3 2 1 34.35 18.74 45.49 o -2 2 1 3857.70 3825.94 76.19 o -1 2 1 604.37 617.69 64.17 o 0 2 1 493.34 410.45 56.34 o 1 2 1 1048.74 983.10 70.77 o 2 2 1 4471.61 4183.45 153.85 o 3 2 1 16846.68 16575.46 276.07 o 4 2 1 1171.89 1177.04 46.01 o 5 2 1 3868.14 3975.89 50.01 o 6 2 1 329.32 322.92 36.38 o 7 2 1 244.60 287.04 38.88 o 8 2 1 39.27 55.43 37.45 o 9 2 1 152.37 194.36 35.79 o 10 2 1 55.32 50.18 35.49 o 11 2 1 264.56 274.84 36.83 o 12 2 1 31.18 29.57 35.19 o 13 2 1 101.96 87.40 36.63 o -12 3 1 1.36 -27.24 41.01 o -11 3 1 308.73 325.01 40.48 o -10 3 1 9.06 -1.29 40.25 o -9 3 1 232.87 329.47 41.94 o -8 3 1 308.47 288.46 39.28 o -7 3 1 118.83 151.21 45.63 o -6 3 1 2830.51 2938.69 81.21 o -5 3 1 9.89 16.60 46.05 o -4 3 1 1.52 18.73 55.16 o -3 3 1 1159.45 1174.91 61.28 o -2 3 1 703.79 822.95 67.85 o -1 3 1 116.62 100.09 66.78 o 0 3 1 566.14 627.23 74.66 o 1 3 1 4513.98 4322.75 99.77 o 2 3 1 539.11 516.21 68.37 o 3 3 1 699.07 697.63 65.97 o 4 3 1 3119.01 3343.57 111.65 o 5 3 1 367.41 356.62 44.27 o 6 3 1 318.43 288.82 49.43 o 7 3 1 8.85 -12.72 44.49 o 8 3 1 62.95 69.73 40.70 o 9 3 1 10.48 -4.39 43.06 o 10 3 1 42.28 57.90 39.31 o 11 3 1 0.33 -23.69 38.60 o 12 3 1 0.25 4.91 40.96 o -11 4 1 3.62 -17.23 93.88 o -10 4 1 57.95 43.40 42.67 o -9 4 1 47.56 36.12 41.21 o -8 4 1 98.07 138.69 50.96 o -7 4 1 199.53 186.30 57.23 o -6 4 1 14.69 20.39 52.45 o -5 4 1 333.19 288.72 66.19 o -4 4 1 9.97 36.15 65.51 o -3 4 1 81.73 86.63 65.99 o -2 4 1 625.44 607.08 74.35 o -1 4 1 0.23 6.43 83.75 o 0 4 1 401.79 392.57 110.16 o 1 4 1 19.66 49.15 77.50 o 2 4 1 708.57 670.05 70.56 o 3 4 1 323.49 341.31 66.55 o 4 4 1 339.43 352.64 66.56 o 5 4 1 51.82 25.53 56.10 o 6 4 1 21.76 38.74 45.79 o 7 4 1 6.88 -23.88 53.10 o 8 4 1 4.79 12.84 49.43 o 9 4 1 15.13 42.98 39.12 o 10 4 1 18.03 2.88 46.21 o -8 5 1 4.59 -28.66 61.07 o -7 5 1 13.97 40.46 59.72 o -6 5 1 12.21 -14.97 66.32 o -5 5 1 5.06 21.08 61.85 o -4 5 1 0.38 -3.52 62.61 o -3 5 1 98.85 79.29 65.42 o -2 5 1 32.27 47.41 82.19 o -1 5 1 81.27 91.76 116.61 o 1 5 1 338.87 241.14 109.70 o 2 5 1 1.28 -21.92 72.98 o 3 5 1 125.74 105.75 72.55 o 4 5 1 5.12 17.77 62.74 o 5 5 1 40.97 16.04 62.62 o 6 5 1 13.16 22.21 70.13 o 7 5 1 23.13 16.34 63.77 o 8 5 1 42.42 -26.39 66.47 o -14 0 2 113.95 121.22 62.29 o -12 0 2 544.75 461.54 58.12 o -10 0 2 1121.54 1149.15 68.08 o -8 0 2 31.59 44.59 48.38 o -6 0 2 2224.89 2381.68 57.78 o -4 0 2 22836.82 23120.37 480.42 o -2 0 2 745.48 743.31 66.84 o 2 0 2 1293.59 1088.32 61.08 o 4 0 2 17421.55 18017.02 125.48 o 6 0 2 5035.82 4856.97 53.90 o 8 0 2 2082.23 1981.34 66.17 o 10 0 2 161.25 196.88 59.46 o 12 0 2 169.69 289.97 51.11 o 14 0 2 67.15 74.85 53.65 o -14 1 2 47.34 46.65 38.02 o -13 1 2 488.48 436.07 36.30 o -12 1 2 18.87 44.26 33.08 o -11 1 2 68.41 123.80 39.62 o -10 1 2 137.73 114.94 34.13 o -9 1 2 226.61 205.13 40.09 o -8 1 2 654.46 695.53 41.67 o -7 1 2 2.80 27.32 33.84 o -6 1 2 2149.51 2188.87 36.67 o -5 1 2 2212.10 2193.78 37.43 o -4 1 2 1373.92 1322.91 43.53 o -3 1 2 70940.34 78785.16 697.98 o -2 1 2 182.66 161.60 46.26 o -1 1 2 44.03 23.08 50.58 o 0 1 2 7.60 34.09 49.57 o 1 1 2 1527.16 1322.15 53.59 o 2 1 2 38.70 35.92 46.08 o 3 1 2 2140.46 2219.01 48.64 o 4 1 2 3.44 21.97 35.25 o 5 1 2 3054.07 2992.58 42.04 o 6 1 2 2063.31 2245.87 42.58 o 7 1 2 4544.87 4433.12 67.98 o 8 1 2 145.07 189.77 44.19 o 9 1 2 83.98 94.26 38.67 o 10 1 2 30.55 47.95 37.52 o 11 1 2 494.55 569.89 35.01 o 12 1 2 6.62 -28.88 39.10 o 13 1 2 71.50 63.23 42.44 o 14 1 2 1.90 -13.21 49.31 o -13 2 2 5.42 35.55 39.82 o -12 2 2 256.97 191.44 39.82 o -11 2 2 93.35 82.07 41.77 o -10 2 2 226.01 231.74 40.96 o -9 2 2 367.65 350.78 38.53 o -8 2 2 73.92 70.83 39.90 o -7 2 2 1379.57 1489.56 46.91 o -6 2 2 40.57 61.04 36.22 o -5 2 2 3063.73 3103.95 44.86 o -4 2 2 4333.65 4306.45 66.76 o -3 2 2 4345.36 4279.71 84.71 o -2 2 2 10972.10 10680.96 308.63 o -1 2 2 87.69 64.98 52.84 o 0 2 2 154.27 144.61 52.39 o 1 2 2 1627.02 1537.06 60.45 o 2 2 2 29.16 35.58 41.00 o 3 2 2 745.40 709.43 41.83 o 4 2 2 4862.57 4799.97 69.32 o 5 2 2 3470.96 3669.20 50.90 o 6 2 2 747.96 752.72 39.96 o 7 2 2 634.01 797.63 44.65 o 8 2 2 731.77 687.56 39.48 o 9 2 2 1053.15 1085.14 44.12 o 10 2 2 85.06 72.84 36.52 o 11 2 2 5.75 21.57 35.58 o 12 2 2 2.36 12.57 39.96 o 13 2 2 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74.38 o -1 4 2 471.51 515.57 80.67 o 0 4 2 95.43 99.19 99.27 o 1 4 2 566.17 471.97 84.47 o 2 4 2 8.08 -1.60 69.35 o 3 4 2 365.50 387.12 67.07 o 4 4 2 331.80 354.76 58.00 o 5 4 2 451.25 417.84 61.13 o 6 4 2 18.88 41.82 58.69 o 7 4 2 404.24 475.81 49.29 o 8 4 2 1.68 -1.40 48.55 o 9 4 2 139.02 135.26 50.57 o 10 4 2 2.57 -4.82 42.52 o -8 5 2 112.74 58.81 54.52 o -7 5 2 0.02 29.81 59.84 o -6 5 2 178.50 239.24 67.03 o -5 5 2 0.27 -17.78 63.67 o -4 5 2 208.44 195.28 67.55 o -3 5 2 31.69 52.25 65.60 o -2 5 2 243.67 222.35 82.50 o -1 5 2 7.76 9.46 120.34 o 1 5 2 1.66 -15.29 98.00 o 2 5 2 264.14 244.76 79.79 o 3 5 2 59.36 77.69 65.03 o 4 5 2 99.80 135.94 62.98 o 5 5 2 19.14 26.84 62.03 o 6 5 2 266.43 258.53 71.05 o 7 5 2 2.69 -6.97 63.64 o 8 5 2 37.78 15.13 58.16 o 2 6 2 8.59 -10.32 130.57 o -13 0 3 218.57 165.13 50.50 o -11 0 3 24.21 81.01 49.20 o -9 0 3 2585.69 2802.66 67.65 o -7 0 3 1906.90 1716.69 42.64 o -5 0 3 3485.20 3390.85 60.43 o -3 0 3 24354.85 25366.03 278.80 o -1 0 3 4955.46 4661.48 90.03 o 1 0 3 4501.62 4018.22 77.53 o 3 0 3 7357.31 7633.75 118.35 o 5 0 3 4410.10 4364.28 100.40 o 7 0 3 12021.09 12193.81 103.45 o 9 0 3 300.45 372.54 48.81 o 11 0 3 0.35 -22.61 56.60 o 13 0 3 2.90 29.36 47.05 o -14 1 3 78.11 63.75 40.32 o -13 1 3 11.71 57.51 37.59 o -12 1 3 50.39 84.63 35.88 o -11 1 3 95.08 126.62 38.72 o -10 1 3 790.41 786.95 40.28 o -9 1 3 2.65 9.73 38.91 o -8 1 3 250.16 274.20 33.08 o -7 1 3 243.10 202.01 31.06 o -6 1 3 6933.93 6919.58 54.61 o -5 1 3 450.30 452.40 36.01 o -4 1 3 503.79 488.17 41.81 o -3 1 3 8171.26 8164.61 107.04 o -2 1 3 64290.44 70386.65 312.55 o -1 1 3 2050.60 1936.85 50.38 o 0 1 3 26745.10 25592.43 138.11 o 1 1 3 454.22 327.73 42.57 o 2 1 3 826.23 771.96 44.48 o 3 1 3 1234.75 1188.46 44.58 o 4 1 3 44.56 64.93 41.04 o 5 1 3 4.71 1.67 36.38 o 6 1 3 1104.76 1068.51 31.23 o 7 1 3 9.66 45.75 38.00 o 8 1 3 3758.38 3873.92 65.79 o 9 1 3 239.29 255.94 41.31 o 10 1 3 20.04 24.69 34.24 o 11 1 3 19.35 32.05 35.68 o 12 1 3 2.01 -28.75 36.24 o 13 1 3 20.51 24.28 38.42 o -13 2 3 41.88 23.61 38.08 o -12 2 3 145.05 175.84 35.39 o -11 2 3 37.36 38.58 36.58 o -10 2 3 64.24 92.04 38.20 o -9 2 3 872.87 859.82 43.10 o -8 2 3 65.50 54.26 41.49 o -7 2 3 1128.05 1224.06 40.49 o -6 2 3 2980.93 2840.48 35.96 o -5 2 3 580.09 559.55 34.23 o -4 2 3 89.97 159.70 45.42 o -3 2 3 6721.06 6786.00 129.11 o -2 2 3 9241.47 8979.48 132.13 o -1 2 3 37.75 37.11 50.45 o 0 2 3 3827.92 3541.21 60.81 o 1 2 3 4177.13 4133.82 61.13 o 2 2 3 713.66 671.77 48.15 o 3 2 3 1087.33 1051.84 48.28 o 4 2 3 1119.01 1185.30 37.22 o 5 2 3 379.29 431.13 32.14 o 6 2 3 137.74 121.01 38.44 o 7 2 3 5197.65 5004.88 102.42 o 8 2 3 478.18 567.60 37.90 o 9 2 3 16.67 16.85 39.30 o 10 2 3 187.02 223.10 33.70 o 11 2 3 2.15 -0.81 44.33 o 12 2 3 132.01 194.81 35.82 o 13 2 3 1.68 38.95 40.28 o -12 3 3 0.34 3.10 39.95 o -11 3 3 120.81 112.70 36.79 o -10 3 3 237.72 265.01 40.12 o -9 3 3 206.27 165.83 39.23 o -8 3 3 138.93 104.64 39.94 o -7 3 3 5.17 -12.65 47.77 o -6 3 3 448.78 461.59 47.11 o 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