#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/01/2100148.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_2100148_Fobs loop_ _publ_author_name 'Oswald, Iain D. H.' 'Allan, David R.' 'Motherwell, W. D. Samuel' 'Parsons, Simon' _publ_section_title ; Structures of the monofluoro- and monochlorophenols at low temperature and high pressure ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 69 _journal_page_last 79 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_date 04-08-02 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.9846(5) _cell_length_b 13.9272(19) _cell_length_c 20.699(3) _[local]_cod_data_source_file bs50123CLsup4.hkl _[local]_cod_data_source_block 3CL loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 2157.48 2174.77 128.48 o 4 0 0 85.18 76.35 17.42 o 1 1 0 279.36 284.23 24.17 o 2 1 0 79.63 103.32 16.22 o 3 1 0 57.64 69.02 18.34 o 4 1 0 73.87 42.79 17.31 o 0 2 0 1.91 1.56 3.73 o 1 2 0 2812.89 2745.33 129.94 o 2 2 0 15.56 10.58 9.01 o 3 2 0 50.17 40.27 16.30 o 4 2 0 45.98 31.67 19.37 o 1 3 0 6892.40 6412.48 266.88 o 2 3 0 164.09 157.78 25.94 o 3 3 0 0.22 0.43 9.57 o 4 3 0 -9.26 0.57 14.10 o 0 4 0 50.84 6.95 11.39 o 1 4 0 4.42 4.73 9.77 o 2 4 0 79.46 62.02 19.94 o 3 4 0 200.99 238.09 36.26 o 1 5 0 1.99 1.37 10.14 o 2 5 0 1748.68 1920.17 103.52 o 3 5 0 67.95 58.34 12.23 o 0 6 0 1587.07 1630.43 78.66 o 1 6 0 4343.84 4476.83 192.47 o 2 6 0 38.05 41.26 17.73 o 3 6 0 657.74 658.18 49.24 o 4 6 0 12.25 17.11 32.48 o 1 7 0 236.55 243.04 32.29 o 2 7 0 38.73 31.82 18.71 o 3 7 0 387.60 422.71 36.86 o 4 7 0 -48.44 5.41 23.37 x 0 8 0 608.34 572.15 46.78 o 1 8 0 32.00 5.89 14.05 o 2 8 0 11.84 5.31 14.73 o 3 8 0 377.21 343.15 44.74 o 4 8 0 38.41 23.80 28.12 o 1 9 0 96.49 108.66 22.78 o 2 9 0 54.58 45.78 17.44 o 3 9 0 -2.41 0.06 14.76 o 0 10 0 1019.51 976.81 81.59 o 1 10 0 192.35 91.10 30.13 o 2 10 0 303.57 258.04 35.44 o 3 10 0 1.84 0.36 16.39 o 1 11 0 343.88 399.92 44.11 o 2 11 0 70.50 73.48 20.62 o 3 11 0 23.23 42.29 20.76 o 0 12 0 22.26 23.77 23.17 o 1 12 0 428.87 378.53 51.22 o 2 12 0 145.21 161.53 29.16 o 3 12 0 44.45 39.46 20.79 o 1 13 0 117.50 56.11 27.15 o 2 13 0 -2.61 22.09 20.48 o 0 14 0 16.76 11.05 26.98 o 1 14 0 36.09 14.20 22.35 o 2 14 0 198.85 247.00 35.70 o 1 15 0 54.93 46.73 28.89 o 2 15 0 19.98 12.74 23.11 o 0 16 0 126.42 105.28 34.57 o 1 16 0 144.89 80.99 30.28 o 1 0 1 180.31 216.26 21.68 o 2 0 1 378.38 358.17 42.88 o 3 0 1 45.39 38.61 17.12 o 4 0 1 -11.00 0.86 12.76 o -4 1 1 56.79 54.22 20.95 o -3 1 1 139.59 147.65 25.89 o -2 1 1 156.69 189.07 23.31 o -1 1 1 1188.53 1186.59 62.97 o 0 1 1 50.51 43.82 5.88 o 1 1 1 1222.03 1163.94 66.18 o 2 1 1 163.67 183.98 24.11 o 3 1 1 135.80 145.76 27.42 o 4 1 1 72.12 53.89 16.67 o -4 2 1 136.33 113.69 34.94 o -3 2 1 278.32 317.16 37.47 o -2 2 1 315.12 327.25 33.89 o -1 2 1 4963.53 4672.56 197.33 o 0 2 1 203.04 174.54 15.32 o 1 2 1 5076.57 4715.34 214.12 o 2 2 1 349.87 333.82 38.82 o 3 2 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212.48 37.27 34.84 x 2 11 1 29.24 34.69 17.77 o 3 11 1 59.34 46.44 21.85 o -3 12 1 58.46 61.57 20.55 o -2 12 1 114.11 103.58 26.88 o -1 12 1 300.36 177.29 41.19 o 0 12 1 61.35 19.04 26.67 o 1 12 1 312.34 181.31 41.20 o 2 12 1 125.88 106.60 21.59 o 3 12 1 66.70 61.31 21.85 o -2 13 1 -8.90 8.96 19.80 o -1 13 1 152.65 132.97 30.24 o 0 13 1 37.08 7.70 23.26 o 1 13 1 152.93 134.36 31.49 o 2 13 1 14.56 9.47 19.59 o -2 14 1 75.62 9.28 24.79 o -1 14 1 103.67 12.25 25.45 o 0 14 1 66.35 3.56 27.59 o 1 14 1 77.14 10.91 24.91 o 2 14 1 63.98 8.70 19.14 o -1 15 1 12.85 21.55 22.49 o 0 15 1 159.79 164.99 36.80 o 1 15 1 39.06 22.37 26.25 o -1 16 1 205.81 200.90 36.28 o 0 16 1 40.69 25.25 26.63 o 1 16 1 224.33 199.79 36.86 o 0 0 2 108.87 131.80 8.99 o 1 0 2 1534.04 1486.60 74.49 o 2 0 2 0.37 3.57 7.35 o 3 0 2 107.13 135.19 22.06 o 4 0 2 181.98 163.76 29.36 o -4 1 2 -10.85 6.48 18.09 o -3 1 2 16.33 15.00 10.68 o -2 1 2 23.40 21.73 10.03 o -1 1 2 5071.49 5003.33 193.55 o 0 1 2 86.57 86.46 9.01 o 1 1 2 4838.64 4962.38 205.00 o 2 1 2 35.32 23.86 14.03 o 3 1 2 8.37 14.51 11.07 o 4 1 2 -8.34 5.92 17.84 o -4 2 2 45.91 38.31 25.00 o -3 2 2 92.06 102.43 13.55 o -2 2 2 2477.85 2653.25 110.59 o -1 2 2 9627.83 8984.66 358.14 o 0 2 2 1267.98 1132.84 58.96 o 1 2 2 9275.25 8957.18 383.30 o 2 2 2 2730.49 2653.27 143.96 o 3 2 2 72.80 100.15 22.20 o 4 2 2 30.85 38.54 16.83 o -4 3 2 137.92 115.50 32.69 o -3 3 2 262.47 237.29 25.98 o -2 3 2 45.15 41.49 13.61 o -1 3 2 1332.48 1227.32 68.79 o 0 3 2 1642.76 1488.69 71.87 o 1 3 2 1185.85 1212.83 68.92 o 2 3 2 53.97 43.48 18.81 o 3 3 2 258.91 238.10 40.96 o 4 3 2 83.31 116.15 22.61 o -4 4 2 130.96 86.19 33.34 o -3 4 2 106.72 105.36 30.38 o -2 4 2 2143.06 2128.01 116.22 o -1 4 2 1190.45 1128.78 68.17 o 0 4 2 1912.97 1857.39 85.13 o 1 4 2 1121.38 1141.26 74.78 o 2 4 2 2104.55 2113.89 127.82 o 3 4 2 120.75 107.28 28.67 o 4 4 2 57.64 85.86 23.42 o -4 5 2 -9.69 1.27 22.03 o -3 5 2 225.75 283.21 32.96 o -2 5 2 478.51 514.17 47.07 o -1 5 2 295.35 302.76 34.11 o 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160.34 29.12 o 2 9 2 123.09 117.31 22.91 o 3 9 2 54.86 39.63 15.04 o -3 10 2 81.81 106.17 22.58 o -2 10 2 38.07 6.38 21.65 o -1 10 2 482.25 484.42 52.68 o 1 10 2 474.28 486.15 48.58 o 2 10 2 7.33 7.25 18.08 o 3 10 2 182.32 106.48 44.11 o -3 11 2 7.37 6.32 17.35 o -2 11 2 -5.16 3.81 17.66 o -1 11 2 287.08 287.03 40.54 o 0 11 2 56.12 48.16 26.27 o 1 11 2 294.13 287.20 41.18 o 2 11 2 15.51 3.66 16.19 o 3 11 2 -8.24 6.33 17.69 o -3 12 2 44.57 41.38 19.45 o -2 12 2 132.78 143.35 28.46 o -1 12 2 166.19 83.33 30.97 o 0 12 2 265.11 233.20 41.56 o 1 12 2 168.62 82.73 33.26 o 2 12 2 114.09 137.29 23.29 o 3 12 2 44.57 42.05 22.36 o -2 13 2 31.95 19.97 21.71 o -1 13 2 59.52 27.81 22.46 o 0 13 2 189.11 117.24 35.61 o 1 13 2 90.02 27.79 24.91 o 2 13 2 8.03 20.42 17.94 o -2 14 2 250.12 257.84 37.70 o -1 14 2 106.71 54.73 25.15 o 0 14 2 321.27 266.12 44.78 o 1 14 2 103.97 52.47 26.59 o 2 14 2 218.11 259.10 30.42 o -1 15 2 33.73 11.40 23.94 o 0 15 2 47.60 12.80 25.43 o 1 15 2 46.46 11.20 24.87 o -1 16 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