#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205777.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_2205777_Fobs loop_ _publ_author_name 'Hashizume, Daisuke' 'Koshino, Hiroyuki' 'Lee, In-Kyoung' 'Yoo, Ick-Dong' _publ_section_title ; 2,3,5-Trichloro-4-methoxy-6-[2,3,5-trichloro-4-methoxy-6-(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenoxy]phenol ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1367 _journal_page_last o1369 _journal_volume 61 _journal_year 2005 _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 99.894 _cell_angle_gamma 90.000 _cell_length_a 7.5031 _cell_length_b 19.6099 _cell_length_c 18.4009 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ob6499Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title OB6499 _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.44 _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 0 573.26 667.14 10.52 o 3 0 0 7838.97 7370.13 84.12 o 4 0 0 3293.82 3690.91 68.93 o 5 0 0 77.28 68.93 18.69 o 6 0 0 6408.82 6463.47 191.61 o 7 0 0 357.57 331.82 35.05 o 8 0 0 16.77 52.58 19.86 o 9 0 0 37.85 57.25 16.36 o 2 1 0 11242.34 11305.23 317.80 o 3 1 0 1497.46 1638.07 49.07 o 4 1 0 1236.16 1215.11 50.24 o 5 1 0 1198.10 1209.27 40.89 o 6 1 0 624.25 570.17 37.39 o 7 1 0 816.20 830.72 42.06 o 8 1 0 2082.71 2166.17 31.55 o 9 1 0 9.19 35.05 22.20 o 1 2 0 686.76 698.69 17.53 o 2 2 0 18599.46 17690.41 239.52 o 3 2 0 3514.98 3794.89 107.49 o 4 2 0 133.39 93.47 16.36 o 5 2 0 5701.81 5503.06 140.21 o 6 2 0 1909.19 1891.60 73.61 o 7 2 0 320.99 345.84 43.23 o 8 2 0 1166.06 1145.01 58.42 o 9 2 0 98.76 134.36 39.72 o 1 3 0 2335.75 2300.54 78.28 o 2 3 0 7412.74 7343.26 100.48 o 3 3 0 1722.76 1792.29 51.41 o 4 3 0 34.18 22.20 14.02 o 5 3 0 111.02 182.27 25.70 o 6 3 0 99.74 119.17 15.19 o 7 3 0 1070.22 1044.53 33.88 o 8 3 0 780.26 810.85 54.91 o 9 3 0 1210.91 1308.58 47.90 o 0 4 0 18377.81 18822.57 315.46 o 1 4 0 2461.89 2490.98 66.60 o 2 4 0 2700.78 2625.35 91.13 o 3 4 0 8296.37 8418.17 199.79 o 4 4 0 265.41 283.92 14.02 o 5 4 0 0.14 23.37 16.36 o 6 4 0 3.28 29.21 23.37 o 7 4 0 1988.28 1996.76 51.41 o 8 4 0 1088.31 1041.02 56.08 o 9 4 0 1.65 44.40 35.05 o 1 5 0 4.49 33.88 9.35 o 2 5 0 248.26 254.71 14.02 o 3 5 0 4416.51 4541.49 171.75 o 4 5 0 4698.96 4834.75 172.92 o 5 5 0 700.03 734.91 35.05 o 6 5 0 11907.56 11783.09 252.37 o 7 5 0 0.09 19.86 23.37 o 8 5 0 8.06 42.06 24.54 o 9 5 0 33.95 37.39 32.71 o 0 6 0 474.90 538.62 22.20 o 1 6 0 10386.69 10263.03 220.82 o 2 6 0 5776.34 5639.76 156.56 o 3 6 0 7386.54 7407.52 168.25 o 4 6 0 4585.65 4252.90 120.34 o 5 6 0 2606.10 2612.49 80.62 o 6 6 0 428.37 443.98 23.37 o 7 6 0 516.07 496.56 35.05 o 8 6 0 3.88 46.74 21.03 o 9 6 0 245.13 266.39 22.20 o 1 7 0 9969.35 10280.56 317.80 o 2 7 0 1171.94 1288.72 58.42 o 3 7 0 113.43 157.73 24.54 o 4 7 0 386.95 303.78 28.04 o 5 7 0 1476.66 1486.18 37.39 o 6 7 0 248.60 254.71 29.21 o 7 7 0 1870.09 1818.00 61.92 o 8 7 0 0.02 35.05 31.55 o 9 7 0 792.40 875.12 45.57 o 0 8 0 11242.96 11170.86 325.98 o 1 8 0 899.55 1051.54 59.59 o 2 8 0 3130.87 2726.99 85.29 o 3 8 0 25528.83 24801.16 514.09 o 4 8 0 18.99 24.54 15.19 o 5 8 0 5246.05 5035.71 74.78 o 6 8 0 16766.87 16047.67 405.43 o 7 8 0 41.24 56.08 24.54 o 8 8 0 401.90 399.59 59.59 o 9 8 0 263.97 280.41 47.90 o 1 9 0 233.22 271.06 22.20 o 2 9 0 853.80 951.06 45.57 o 3 9 0 18.97 29.21 11.68 o 4 9 0 153.68 143.71 32.71 o 5 9 0 646.65 588.86 59.59 o 6 9 0 2509.31 2387.00 80.62 o 7 9 0 439.36 417.11 49.07 o 8 9 0 51.79 65.43 32.71 o 0 10 0 268.49 265.22 17.53 o 1 10 0 9658.88 9267.58 234.84 o 2 10 0 3618.20 3210.70 99.31 o 3 10 0 217.71 199.79 29.21 o 4 10 0 3030.73 2572.77 147.22 o 5 10 0 6345.09 6034.67 68.93 o 6 10 0 61.27 88.80 22.20 o 7 10 0 968.13 878.62 84.12 o 8 10 0 1226.74 1084.25 85.29 o 1 11 0 753.30 747.76 43.23 o 2 11 0 377.56 320.14 32.71 o 3 11 0 49.46 64.26 19.86 o 4 11 0 117.61 128.52 30.38 o 5 11 0 1816.39 1564.46 75.94 o 6 11 0 173.07 184.60 33.88 o 7 11 0 507.15 488.38 51.41 o 8 11 0 0.25 22.20 19.86 o 0 12 0 73.75 50.24 7.01 o 1 12 0 12166.89 12661.71 379.72 o 2 12 0 7199.84 7428.55 250.03 o 3 12 0 14.75 43.23 17.53 o 4 12 0 875.93 717.38 65.43 o 5 12 0 26.00 42.06 24.54 o 6 12 0 215.01 261.72 40.89 o 7 12 0 12.02 44.40 23.37 o 8 12 0 54.14 67.77 31.55 o 1 13 0 1263.34 1301.57 42.06 o 2 13 0 261.51 296.77 26.87 o 3 13 0 1701.73 1914.97 107.49 o 4 13 0 1925.17 1865.90 39.72 o 5 13 0 1082.61 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600.55 33.88 o 0 18 0 1493.96 1565.63 60.76 o 1 18 0 1680.37 1701.16 61.92 o 2 18 0 3786.64 3905.89 163.57 o 3 18 0 4.01 22.20 22.20 o 4 18 0 879.45 724.39 73.61 o 5 18 0 1894.67 1897.45 91.13 o 6 18 0 204.31 265.22 44.40 o 1 19 0 3085.10 3110.22 139.04 o 2 19 0 263.71 268.73 25.70 o 3 19 0 13.67 28.04 15.19 o 4 19 0 142.94 136.70 25.70 o 5 19 0 209.66 174.09 39.72 o 6 19 0 52.94 84.12 23.37 o 0 20 0 1089.08 1170.71 64.26 o 1 20 0 132.68 127.35 15.19 o 2 20 0 1900.20 1892.77 132.03 o 3 20 0 1949.67 1994.42 78.28 o 4 20 0 3708.55 3576.41 133.20 o 5 20 0 994.86 1000.13 40.89 o 1 21 0 32.66 50.24 25.70 o 2 21 0 2253.38 2334.42 75.94 o 3 21 0 368.31 406.60 39.72 o 4 21 0 106.90 129.69 39.72 o 5 21 0 192.61 184.60 23.37 o 0 22 0 533.62 588.86 19.86 o 1 22 0 116.34 139.04 29.21 o 2 22 0 528.26 477.87 23.37 o 3 22 0 38.08 63.09 18.69 o 4 22 0 895.06 863.43 33.88 o 1 23 0 108.24 132.03 31.55 o 2 23 0 430.30 414.77 29.21 o 3 23 0 71.34 151.89 26.87 o 4 23 0 16.25 33.88 23.37 o 0 24 0 433.56 429.96 26.87 o 1 24 0 515.51 477.87 25.70 o 2 24 0 0.49 63.09 24.54 o 3 24 0 434.28 428.79 51.41 o 1 25 0 34.08 70.10 25.70 o -9 1 1 53.97 75.94 31.55 o -8 1 1 1899.89 1934.83 65.43 o -7 1 1 12.70 37.39 25.70 o -6 1 1 138.23 143.71 29.21 o -5 1 1 6672.85 6348.97 174.09 o -4 1 1 4266.49 4284.44 86.46 o -3 1 1 11411.47 11408.04 210.31 o -2 1 1 0.01 16.36 5.84 o 1 1 1 3849.47 3807.74 92.30 o 2 1 1 7614.78 7718.31 85.29 o 3 1 1 1198.01 1030.51 22.20 o 4 1 1 9522.90 9766.47 266.39 o 5 1 1 17765.89 17228.90 394.91 o 6 1 1 1388.64 1409.06 67.77 o 7 1 1 349.01 391.41 35.05 o 8 1 1 127.20 128.52 35.05 o 9 1 1 507.78 474.36 26.87 o -9 2 1 26.31 56.08 28.04 o -8 2 1 2435.29 2342.60 75.94 o -7 2 1 1744.98 1692.98 65.43 o -6 2 1 8145.53 8013.91 114.50 o -5 2 1 5503.21 5310.28 153.06 o -4 2 1 33.67 74.78 18.69 o -3 2 1 5211.43 5027.53 168.25 o -2 2 1 1903.24 1861.23 63.09 o -1 2 1 6043.58 6450.62 175.26 o 1 2 1 21394.85 21418.71 390.24 o 2 2 1 1301.25 1292.23 45.57 o 3 2 1 2681.88 2847.34 82.95 o 4 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