#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103472.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_2103472_Fobs loop_ _publ_author_name 'Allan, David R.' 'Clark, Stewart J.' 'Dawson, Alice' 'McGregor, Pamela A.' 'Parsons, Simon' _publ_section_title ; Pressure-induced polymorphism in phenol ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1018 _journal_page_last 1024 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.475 _cell_angle_gamma 90.000 _cell_length_a 11.6098 _cell_length_b 5.4416 _cell_length_c 12.2168 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8448 _[local]_cod_data_source_file bm0050sup2.hkl _[local]_cod_data_source_block phenol #BEGIN Tags that were not found in dictionaries: _shelx_title ' phenol in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 132.60 _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' 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 0 -6 0 131.32 279.26 52.31 o 3 -6 0 43.61 56.70 27.05 o 2 -5 0 6.46 13.15 42.88 o 3 -5 0 19.02 29.95 17.42 o 0 -4 0 356.15 314.22 48.02 o 1 -4 0 21.70 21.22 9.73 o 2 -4 0 71.39 80.39 11.09 o 3 -4 0 237.48 185.96 13.90 o 4 -4 0 34.07 27.95 11.75 o 5 -4 0 126.47 109.75 16.50 o 6 -4 0 72.26 66.14 17.47 o 7 -4 0 11.09 16.86 17.44 o 3 -3 0 124.91 126.17 12.51 o 4 -3 0 15.11 14.72 7.67 o 5 -3 0 61.10 51.50 11.50 o 6 -3 0 22.53 18.73 11.23 o 7 -3 0 105.30 84.89 20.87 o 0 -2 0 47.90 33.24 5.61 o 1 -2 0 25.15 17.61 4.21 o 2 -2 0 67.22 59.43 7.81 o 3 -2 0 998.32 1013.05 53.88 o 4 -2 0 100.24 132.28 11.39 o 5 -2 0 26.55 20.61 7.83 o 6 -2 0 1152.22 1151.07 54.31 o 7 -2 0 72.70 69.74 19.44 o 1 -1 0 77.75 86.19 5.69 o 2 -1 0 182.82 219.64 20.72 o 3 -1 0 6740.45 6915.98 71.93 o 4 -1 0 210.42 204.26 10.17 o 5 -1 0 219.82 215.56 15.99 o 6 -1 0 854.14 1163.44 38.19 o 7 -1 0 14.41 11.72 15.72 o 8 -1 0 42.59 33.73 21.72 o 2 0 0 36.61 35.79 4.58 o 3 0 0 17583.03 18066.16 108.31 o 4 0 0 159.88 173.76 12.81 o 5 0 0 46.02 44.70 11.11 o 6 0 0 31.95 30.15 14.31 o 7 0 0 115.31 114.62 26.30 o 9 0 0 40.22 80.03 30.87 o 10 0 0 29.92 36.87 33.16 o 1 1 0 77.75 87.90 5.34 o 2 1 0 182.83 225.15 8.59 o 3 1 0 6740.69 7080.49 100.19 o 4 1 0 210.45 214.55 13.53 o 5 1 0 219.83 227.66 20.56 o 6 1 0 854.07 1145.43 44.93 o 7 1 0 14.42 9.38 13.55 o 8 1 0 42.59 45.45 23.44 o 0 2 0 47.91 23.73 5.06 o 1 2 0 25.17 19.35 3.17 o 2 2 0 67.17 60.02 6.67 o 3 2 0 998.15 1056.33 27.26 o 4 2 0 100.45 130.53 10.04 o 5 2 0 26.43 21.15 6.79 o 6 2 0 1152.21 1053.21 33.06 o 7 2 0 72.87 76.76 17.46 o 9 2 0 198.71 226.96 46.59 o 3 3 0 124.88 145.29 12.20 o 4 3 0 15.12 14.45 6.83 o 5 3 0 61.12 73.43 10.64 o 6 3 0 22.51 26.77 10.72 o 7 3 0 105.40 85.29 14.84 o 8 3 0 130.59 126.90 23.53 o 10 3 0 58.84 38.59 28.87 o 0 4 0 356.04 308.27 153.35 o 1 4 0 21.71 23.75 12.71 o 2 4 0 71.42 83.80 12.81 o 3 4 0 237.44 216.17 22.92 o 4 4 0 34.04 37.94 11.19 o 5 4 0 126.55 119.51 16.50 o 6 4 0 72.28 68.58 14.86 o 8 4 0 30.71 25.15 26.58 o 2 5 0 6.47 18.01 30.01 o 3 5 0 19.01 31.82 18.99 o 0 6 0 131.24 291.56 66.03 o 3 6 0 43.58 68.10 34.70 o 1 -6 1 51.54 73.09 28.76 o 4 -6 1 60.14 52.88 45.45 o -2 -5 1 236.49 326.80 30.68 o 1 -5 1 296.74 387.85 26.56 o 4 -5 1 30.63 42.88 30.01 o -6 -4 1 18.11 18.58 16.29 o -5 -4 1 395.24 440.76 41.16 o -2 -4 1 484.15 623.87 33.58 o 0 -4 1 11.34 14.39 12.94 o 1 -4 1 14.60 14.50 14.42 o 2 -4 1 3.66 15.97 14.33 o 3 -4 1 50.58 52.05 12.10 o 4 -4 1 116.45 185.89 15.04 o 5 -4 1 11.20 13.25 11.52 o 6 -4 1 45.46 38.98 13.35 o 7 -4 1 14.75 22.56 11.51 o 8 -4 1 7.85 7.43 47.16 o -5 -3 1 208.67 212.09 23.44 o -4 -3 1 111.51 83.47 18.29 o -3 -3 1 43.78 33.44 12.86 o -2 -3 1 29.69 97.53 15.59 o -1 -3 1 16.68 15.57 11.00 o 1 -3 1 157.81 291.62 11.22 o 3 -3 1 4.95 12.23 6.42 o 4 -3 1 40.89 31.01 7.03 o 7 -3 1 282.38 262.54 19.25 o 8 -3 1 9.02 16.58 41.16 o 10 -3 1 64.07 45.16 26.01 o -4 -2 1 283.05 235.82 20.87 o -3 -2 1 15.39 17.72 10.58 o -2 -2 1 169.94 253.83 18.29 o -1 -2 1 476.60 523.76 41.02 o 0 -2 1 351.18 286.28 43.35 o 1 -2 1 861.04 1112.41 42.97 o 2 -2 1 48.92 48.37 5.18 o 3 -2 1 540.42 431.13 15.43 o 4 -2 1 1506.06 1705.60 30.25 o 5 -2 1 20.00 14.98 7.26 o 6 -2 1 554.95 446.09 27.73 o 7 -2 1 189.26 202.50 15.88 o 8 -2 1 24.49 31.44 20.29 o 9 -2 1 217.54 157.21 26.01 o 12 -2 1 25.92 31.16 28.01 o -1 -1 1 3.56 4.29 4.86 o 1 -1 1 7499.74 7485.61 182.84 o 2 -1 1 4.22 3.26 3.55 o 3 -1 1 150.30 200.93 7.84 o 4 -1 1 1072.53 1156.07 43.28 o 5 -1 1 102.80 125.78 9.13 o 6 -1 1 119.56 141.12 13.73 o 8 -1 1 15.17 17.15 15.15 o 1 0 1 143.74 136.38 12.40 o 2 0 1 298.92 534.52 19.47 o 3 0 1 2308.96 4045.32 134.65 o 4 0 1 25.69 30.18 5.50 o 6 0 1 332.29 291.48 17.92 o 8 0 1 86.24 75.13 18.05 o 10 0 1 17.54 9.43 25.44 o -7 1 1 38.98 29.73 20.87 o -6 1 1 249.13 286.70 42.02 o -5 1 1 640.52 589.77 42.11 o -4 1 1 133.93 124.62 20.13 o -3 1 1 406.98 325.82 25.35 o -2 1 1 5689.79 5114.93 162.60 o -1 1 1 3.56 6.00 6.02 o 0 1 1 3.34 5.72 6.86 o 1 1 1 7499.66 7627.90 48.71 o 2 1 1 4.23 0.86 10.29 o 3 1 1 150.26 187.82 7.17 o 4 1 1 1072.52 1097.95 31.50 o 5 1 1 102.73 116.66 9.84 o 6 1 1 119.53 128.78 16.40 o 7 1 1 1.84 2.57 10.86 o 8 1 1 15.14 11.15 15.72 o 9 1 1 5.72 13.72 20.29 o -6 2 1 231.65 211.48 30.57 o -5 2 1 248.88 410.01 38.71 o -4 2 1 282.94 243.17 15.79 o -3 2 1 15.33 16.72 6.42 o -2 2 1 169.56 232.04 11.09 o -1 2 1 476.56 564.65 24.79 o 0 2 1 351.18 331.25 10.36 o 1 2 1 861.34 1151.26 90.30 o 2 2 1 48.90 41.29 7.93 o 3 2 1 540.37 414.22 17.46 o 4 2 1 1506.40 1751.55 64.31 o 5 2 1 20.04 12.73 5.85 o 6 2 1 554.87 464.94 23.16 o 7 2 1 189.22 214.07 19.44 o 8 2 1 24.57 20.18 12.94 o 9 2 1 217.53 175.36 26.16 o 12 2 1 25.93 18.29 34.01 o -8 3 1 204.75 202.37 126.63 o -7 3 1 94.67 84.01 27.87 o -6 3 1 31.92 17.37 11.67 o -5 3 1 208.71 223.06 17.05 o -4 3 1 111.51 104.03 13.61 o -3 3 1 43.75 39.24 9.85 o -2 3 1 29.72 104.29 11.16 o -1 3 1 16.68 18.82 6.64 o 0 3 1 6.63 4.27 9.56 o 1 3 1 157.84 287.19 34.38 o 2 3 1 0.59 2.29 24.87 o 3 3 1 4.96 14.25 7.90 o 4 3 1 40.89 32.08 8.42 o 6 3 1 6.18 6.57 15.72 o 7 3 1 282.33 270.27 20.86 o 10 3 1 64.03 56.98 22.82 o -8 4 1 21.76 18.58 132.06 o -6 4 1 18.06 22.87 18.58 o -5 4 1 395.38 528.92 29.27 o -2 4 1 484.38 706.19 31.62 o 0 4 1 11.34 17.31 12.02 o 3 4 1 50.57 59.72 12.09 o 4 4 1 116.32 194.64 18.52 o 6 4 1 45.46 45.94 14.86 o 7 4 1 14.74 18.73 16.77 o -4 5 1 22.17 23.72 21.52 o -3 5 1 8.26 27.44 29.16 o -2 5 1 236.46 333.00 81.72 o -1 5 1 4.63 18.87 31.16 o 1 5 1 296.72 394.44 100.19 o 4 5 1 30.63 23.72 32.01 o -5 6 1 1.76 9.15 38.30 o 1 6 1 51.58 83.47 54.88 o 4 6 1 60.17 120.62 58.88 o -1 -6 2 18.47 37.44 52.88 o 2 -6 2 17.81 42.59 43.73 o 4 -6 2 11.35 27.73 49.45 o -4 -5 2 83.43 93.63 24.53 o -1 -5 2 85.13 68.81 23.68 o 2 -5 2 8.44 15.72 52.88 o -2 -4 2 2.86 7.43 15.72 o 0 -4 2 15.72 21.33 13.37 o 1 -4 2 28.55 19.18 14.72 o 2 -4 2 19.00 17.72 16.58 o -3 -3 2 156.27 174.93 20.58 o -2 -3 2 60.32 66.31 15.15 o -1 -3 2 188.26 206.48 42.30 o 0 -3 2 41.75 41.77 12.45 o 1 -3 2 54.04 53.01 9.01 o 2 -3 2 7.78 13.28 7.74 o 3 -3 2 10.07 13.81 12.14 o 4 -3 2 29.23 27.00 6.81 o 5 -3 2 11.72 14.54 12.94 o 7 -3 2 73.03 73.54 10.92 o 10 -3 2 39.63 30.30 24.87 o -2 -2 2 78.82 89.75 14.58 o -1 -2 2 3092.37 3169.39 61.74 o 0 -2 2 14.33 11.30 3.96 o 1 -2 2 73.12 69.97 9.58 o 2 -2 2 1398.58 1497.17 41.62 o 3 -2 2 52.36 67.15 8.68 o 4 -2 2 199.70 165.92 11.45 o 5 -2 2 9.40 13.45 6.57 o 6 -2 2 73.49 55.21 7.83 o 7 -2 2 110.84 64.74 13.78 o 8 -2 2 91.04 84.68 14.55 o 9 -2 2 39.58 18.29 17.15 o 1 -1 2 187.47 137.49 10.86 o 2 -1 2 3262.99 3329.51 325.29 o 3 -1 2 40.05 44.51 7.04 o 4 -1 2 192.16 180.76 7.49 o 5 -1 2 1179.86 1268.79 35.09 o 6 -1 2 47.53 38.25 6.43 o 7 -1 2 13.28 11.03 8.86 o 8 -1 2 7.41 16.86 14.29 o 9 -1 2 17.61 17.15 14.29 o 2 0 2 797.07 1002.81 47.14 o 3 0 2 124.78 166.87 7.32 o 4 0 2 93.78 110.67 7.64 o 5 0 2 606.55 620.29 16.21 o 6 0 2 151.77 132.00 9.05 o 7 0 2 29.60 23.72 6.80 o 8 0 2 302.23 314.88 16.50 o 9 0 2 48.03 21.55 16.14 o 1 1 2 187.48 160.87 19.25 o 2 1 2 3263.50 3396.22 52.48 o 3 1 2 40.01 31.66 5.85 o 4 1 2 192.11 188.92 8.82 o 5 1 2 1179.97 1225.47 107.34 o 6 1 2 47.52 41.37 6.68 o 7 1 2 13.28 13.94 8.77 o 8 1 2 7.42 16.46 12.63 o 9 1 2 17.61 16.01 21.72 o 11 1 2 18.84 26.30 36.59 o -5 2 2 96.10 14.58 43.45 o -4 2 2 293.03 225.24 72.03 o -3 2 2 68.85 74.89 45.16 o -2 2 2 78.79 97.29 15.97 o -1 2 2 3092.05 3357.50 45.21 o 0 2 2 14.37 13.53 4.58 o 1 2 2 73.07 83.23 7.63 o 2 2 2 1398.45 1555.23 32.75 o 3 2 2 52.38 52.00 8.80 o 4 2 2 199.71 135.18 15.77 o 5 2 2 9.39 10.43 6.69 o 6 2 2 73.42 44.25 11.84 o 7 2 2 110.84 60.83 13.60 o 8 2 2 90.97 72.09 18.02 o 9 2 2 39.56 26.35 15.30 o -6 3 2 55.44 36.02 62.31 o -5 3 2 16.95 13.15 45.16 o -4 3 2 281.38 284.52 27.92 o -3 3 2 156.27 175.34 15.61 o -2 3 2 60.35 75.10 9.74 o -1 3 2 188.33 221.80 13.64 o 0 3 2 41.75 61.71 7.30 o 1 3 2 54.04 60.55 8.96 o 2 3 2 7.74 5.17 6.07 o 3 3 2 10.06 12.86 8.89 o 4 3 2 29.23 28.22 8.14 o 5 3 2 11.71 9.72 19.15 o 7 3 2 73.01 78.59 14.22 o 10 3 2 39.62 46.16 23.26 o -5 4 2 59.90 87.18 23.72 o -3 4 2 0.43 14.58 24.30 o -1 4 2 11.28 11.72 14.29 o 0 4 2 15.71 32.87 24.01 o 1 4 2 28.54 15.19 9.06 o 2 4 2 19.01 17.61 10.80 o 3 4 2 6.72 6.86 24.30 o -4 5 2 83.48 97.91 24.09 o -1 5 2 85.19 129.88 27.58 o 0 5 2 1.59 12.58 30.58 o 2 5 2 8.44 20.29 32.87 o -1 6 2 18.49 60.03 30.56 o 2 6 2 17.83 40.36 35.55 o 0 -6 3 4.45 20.01 36.02 o 3 -6 3 9.66 38.30 63.46 o 0 -5 3 1.34 9.43 35.73 o 6 -5 3 24.58 61.17 73.46 o 3 -4 3 119.30 166.63 21.98 o 6 -4 3 31.72 29.86 13.50 o 0 -3 3 1335.95 1630.14 54.88 o 1 -3 3 15.58 8.18 9.07 o 2 -3 3 26.15 21.53 8.41 o 3 -3 3 339.63 377.71 20.48 o 5 -3 3 7.68 13.15 12.01 o 6 -3 3 1.97 11.43 18.29 o 2 -2 3 104.83 83.28 11.66 o 3 -2 3 199.49 263.27 42.64 o 4 -2 3 48.58 48.64 12.04 o 5 -2 3 29.41 12.04 8.28 o 6 -2 3 62.87 66.46 8.87 o 8 -2 3 2.21 18.58 17.15 o 2 -1 3 58.44 66.60 11.43 o 3 -1 3 467.34 387.03 46.31 o 4 -1 3 56.95 53.96 14.86 o 5 -1 3 80.47 94.35 8.54 o 6 -1 3 156.38 146.35 10.72 o 7 -1 3 8.62 14.86 12.29 o 8 -1 3 4.39 16.01 15.44 o 9 -1 3 22.34 36.87 18.87 o 2 0 3 360.68 266.69 20.58 o 3 0 3 14.47 14.09 5.12 o 4 0 3 38.81 31.76 5.61 o 5 0 3 332.22 302.62 25.42 o 8 0 3 154.00 129.17 13.81 o 2 1 3 58.46 72.41 10.00 o 3 1 3 467.28 447.94 41.38 o 4 1 3 57.04 37.57 7.07 o 5 1 3 80.53 89.09 10.41 o 6 1 3 156.39 145.91 10.33 o 7 1 3 8.61 13.36 10.70 o 9 1 3 22.34 20.68 15.19 o 11 1 3 13.86 12.01 36.30 o 0 2 3 14.93 16.55 11.33 o 1 2 3 8.38 10.80 7.79 o 2 2 3 104.78 98.83 11.93 o 3 2 3 199.31 292.37 17.54 o 4 2 3 48.66 38.53 8.42 o 5 2 3 29.45 11.43 11.72 o 6 2 3 62.89 63.66 11.88 o 7 2 3 22.25 13.15 20.29 o 8 2 3 2.23 17.80 15.09 o -3 3 3 558.79 532.23 116.34 o -2 3 3 33.45 35.15 13.82 o -1 3 3 22.87 22.39 9.15 o 0 3 3 1335.80 1768.51 40.11 o 1 3 3 15.59 18.51 6.98 o 2 3 3 26.12 22.70 7.44 o 3 3 3 339.60 358.22 24.63 o 7 3 3 1.74 11.15 17.15 o -3 4 3 50.12 85.47 22.30 o 0 4 3 9.92 18.29 16.29 o 3 4 3 119.35 164.42 20.29 o 4 4 3 13.41 13.15 22.01 o 6 4 3 31.72 27.62 17.90 o -3 5 3 0.98 19.72 19.44 o 0 5 3 1.35 28.63 19.34 o 3 5 3 5.69 18.87 37.73 o 6 5 3 24.58 54.60 50.59 o 0 6 3 4.44 60.88 55.45 o 4 -4 4 59.85 69.44 24.85 o 4 -3 4 13.81 29.16 15.72 o 5 -3 4 6.68 12.86 17.44 o 8 -3 4 10.22 9.72 20.87 o 9 -3 4 4.39 17.72 26.30 o 2 -2 4 33.04 12.86 9.72 o 4 -2 4 44.34 104.62 20.29 o 5 -2 4 43.32 31.73 14.86 o 6 -2 4 2.72 2.29 9.72 o 3 -1 4 140.09 70.60 12.58 o 4 -1 4 29.63 36.97 32.44 o 6 -1 4 61.29 33.08 11.15 o 9 -1 4 13.40 18.79 12.32 o 3 0 4 12.79 21.15 14.58 o 4 0 4 59.35 91.95 14.10 o 5 0 4 55.24 39.57 9.40 o 6 0 4 14.70 6.57 8.00 o 7 0 4 105.96 175.78 13.35 o 8 0 4 29.21 15.51 10.68 o 3 1 4 140.07 67.33 12.66 o 4 1 4 29.60 39.42 13.15 o 6 1 4 61.31 35.56 8.53 o 7 1 4 6.69 10.00 17.72 o 9 1 4 13.40 14.16 14.27 o 1 2 4 180.99 265.83 45.73 o 2 2 4 32.99 23.80 16.29 o 3 2 4 13.23 9.57 10.19 o 4 2 4 44.34 69.82 11.04 o 5 2 4 43.24 28.32 12.98 o 1 3 4 80.78 98.94 22.12 o 2 3 4 8.61 14.18 19.45 o 3 3 4 19.88 11.97 8.98 o 4 3 4 13.82 26.51 10.22 o 5 3 4 6.70 8.00 19.44 o 0 4 4 5.14 7.15 17.15 o 1 4 4 64.44 57.17 22.01 o 3 4 4 15.33 18.64 13.01 o 4 4 4 59.84 56.50 15.48 o 6 4 4 14.17 26.70 17.70 o 7 4 4 17.09 14.23 16.82 o 3 5 4 0.13 9.43 33.16 o 5 -3 5 28.52 50.31 22.30 o 8 -3 5 22.27 25.35 17.26 o 9 -3 5 0.63 30.87 27.44 o 3 -2 5 34.49 30.87 14.29 o 4 -2 5 31.80 39.45 14.86 o 7 -2 5 17.94 11.55 10.85 o 4 -1 5 26.37 8.58 10.58 o 5 -1 5 36.26 47.95 17.15 o 6 -1 5 35.37 21.44 14.43 o 8 -1 5 21.02 21.15 13.15 o 4 0 5 80.26 27.44 10.00 o 6 0 5 21.75 9.36 7.30 o 7 0 5 0.16 4.54 9.00 o 4 1 5 26.27 20.87 13.72 o 5 1 5 36.25 64.28 13.07 o 6 1 5 35.27 19.72 9.72 o 8 1 5 21.00 15.15 15.15 o 9 1 5 4.46 8.58 15.44 o 3 2 5 34.52 31.44 18.58 o 4 2 5 31.79 26.72 10.02 o 5 2 5 0.59 18.29 20.01 o 7 2 5 17.93 17.44 22.58 o 2 3 5 5.98 33.73 60.31 o 4 3 5 25.53 21.44 13.47 o 5 3 5 28.50 40.22 16.27 o 8 3 5 22.24 24.77 18.07 o 5 4 5 6.66 10.58 21.44 o 5 5 5 12.66 28.30 39.73 o 6 -2 6 76.87 66.03 20.29 o 9 -2 6 27.12 17.72 20.01 o 6 -1 6 29.09 19.44 19.72 o 5 1 6 49.99 16.58 11.15 o 6 1 6 29.12 21.15 12.01 o 5 2 6 20.01 11.15 13.72 o 6 2 6 76.89 54.39 16.23 o 9 2 6 27.14 14.58 18.58 o 4 3 6 18.02 17.15 18.58 o 3 4 6 28.76 36.59 25.73 o 6 4 6 13.30 24.57 22.25 o 7 -3 7 40.98 42.88 32.01 o 8 0 7 27.02 10.29 10.58 o 8 1 7 19.73 6.57 11.15 o 7 3 7 41.01 37.16 26.58 o