#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/01/2100146.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_2100146_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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 04-07-25 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 107.518(4) _cell_angle_gamma 90 _cell_length_a 5.6510(12) _cell_length_b 5.0642(10) _cell_length_c 9.3185(19) _[local]_cod_data_source_file bs50123Fsup2.hkl _[local]_cod_data_source_block 3F 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 1 0 0 228.15 228.55 4.40 o 2 0 0 114.18 127.96 4.16 o 3 0 0 101.93 85.29 4.35 o 4 0 0 81.02 85.90 4.55 o 5 0 0 109.02 110.81 6.11 o 6 0 0 8.68 9.77 3.58 o 7 0 0 8.54 1.18 3.66 o 1 1 0 2693.62 2530.10 32.57 o 2 1 0 1230.44 1226.28 17.60 o 3 1 0 916.11 854.92 15.70 o 4 1 0 602.43 605.74 13.08 o 5 1 0 230.78 234.98 8.59 o 6 1 0 39.07 37.83 4.63 o 7 1 0 68.06 54.95 6.07 o 0 2 0 1472.96 1324.10 20.45 o 1 2 0 3207.73 2906.85 40.30 o 2 2 0 156.80 122.77 5.38 o 3 2 0 39.24 42.51 3.94 o 4 2 0 753.71 785.18 16.11 o 5 2 0 41.81 44.42 4.82 o 6 2 0 46.71 48.59 5.27 o 1 3 0 178.35 167.35 6.79 o 2 3 0 460.49 461.76 11.74 o 3 3 0 63.89 65.46 5.28 o 4 3 0 353.91 359.13 11.48 o 5 3 0 50.16 44.10 5.25 o 6 3 0 8.59 7.74 3.97 o 0 4 0 91.79 90.92 5.80 o 1 4 0 24.11 24.12 4.09 o 2 4 0 29.02 22.09 4.30 o 3 4 0 158.73 167.05 8.25 o 4 4 0 282.14 290.81 11.07 o 5 4 0 138.37 134.54 8.54 o 1 5 0 18.78 11.65 4.80 o 2 5 0 38.26 41.27 5.31 o 3 5 0 57.15 59.06 6.09 o 4 5 0 63.17 59.88 6.64 o 1 6 0 57.38 54.06 7.03 o 2 6 0 27.32 22.79 5.58 o 3 6 0 97.17 94.42 8.13 o -7 0 1 32.93 30.87 4.40 o -6 0 1 45.81 51.27 4.66 o -5 0 1 30.53 32.91 3.69 o -4 0 1 293.39 299.27 8.30 o -3 0 1 73.91 75.29 3.70 o -2 0 1 28.06 28.74 2.21 o -1 0 1 10.23 12.52 0.96 o 0 0 1 200.34 195.97 3.37 o 1 0 1 3024.66 3055.80 36.53 o 2 0 1 4030.02 3869.47 49.64 o 3 0 1 19.22 12.83 3.06 o 4 0 1 52.32 50.46 4.19 o 5 0 1 364.85 364.33 10.69 o 6 0 1 -0.69 0.51 5.03 o -7 1 1 24.69 19.35 4.48 o -6 1 1 123.97 111.50 7.38 o -5 1 1 498.70 521.95 12.83 o -4 1 1 43.79 48.12 4.11 o -3 1 1 629.91 590.34 11.88 o -2 1 1 545.52 518.83 9.62 o -1 1 1 5554.64 5290.35 60.52 o 0 1 1 4356.73 4056.70 52.96 o 1 1 1 372.61 400.06 8.12 o 2 1 1 10.94 13.16 2.43 o 3 1 1 1748.77 1605.39 25.75 o 4 1 1 499.48 501.85 11.76 o 5 1 1 193.86 212.59 8.07 o 6 1 1 9.99 8.64 3.49 o -7 2 1 20.48 13.59 5.03 o -6 2 1 111.21 106.10 7.33 o -5 2 1 15.63 16.01 3.78 o -4 2 1 492.62 496.22 12.40 o -3 2 1 533.80 531.67 11.85 o -2 2 1 1399.65 1239.39 20.70 o -1 2 1 649.06 590.38 11.56 o 0 2 1 564.06 539.57 11.08 o 1 2 1 670.03 617.08 12.48 o 2 2 1 473.56 451.41 10.35 o 3 2 1 353.33 373.55 9.92 o 4 2 1 756.52 761.18 16.41 o 5 2 1 41.89 37.49 4.78 o 6 2 1 54.15 58.16 5.26 o -6 3 1 65.06 62.71 6.42 o -5 3 1 100.03 107.88 6.97 o -4 3 1 132.80 139.86 7.18 o -3 3 1 61.53 55.92 5.03 o -2 3 1 579.53 506.58 13.01 o -1 3 1 600.45 543.78 12.78 o 0 3 1 103.54 108.41 5.44 o 1 3 1 2494.51 2211.67 35.63 o 2 3 1 72.73 77.06 5.26 o 3 3 1 357.80 351.50 11.22 o 4 3 1 341.13 345.72 11.63 o 5 3 1 8.54 8.89 3.56 o -5 4 1 193.69 203.78 9.59 o -4 4 1 89.84 82.85 6.57 o -3 4 1 201.81 233.96 8.92 o -2 4 1 421.73 420.33 12.15 o -1 4 1 343.37 346.64 10.55 o 0 4 1 369.36 379.73 11.43 o 1 4 1 89.62 86.43 6.50 o 2 4 1 8.41 4.64 3.85 o 3 4 1 53.14 57.28 5.65 o 4 4 1 98.47 98.79 7.25 o 5 4 1 77.95 76.73 6.89 o -4 5 1 36.93 21.04 5.44 o -3 5 1 53.38 55.05 5.50 o -2 5 1 44.69 52.68 5.29 o -1 5 1 282.00 283.26 11.42 o 0 5 1 1043.89 1072.31 22.49 o 1 5 1 52.57 47.71 6.17 o 2 5 1 77.18 78.03 6.95 o 3 5 1 36.65 37.06 5.52 o 4 5 1 23.75 23.30 5.42 o -3 6 1 10.37 6.97 4.44 o -2 6 1 4.78 2.11 4.64 o 0 6 1 19.62 6.92 5.90 o 1 6 1 37.87 20.62 7.20 o 2 6 1 44.48 41.01 7.12 o 3 6 1 5.12 4.21 5.65 o -7 0 2 45.29 51.24 5.13 o -6 0 2 243.47 241.18 9.67 o -5 0 2 963.95 1035.14 17.81 o -4 0 2 217.75 251.20 6.95 o -3 0 2 291.69 356.58 6.85 o -2 0 2 1113.07 1169.16 16.77 o -1 0 2 7867.41 8159.21 91.67 o 0 0 2 4538.70 4422.40 54.08 o 1 0 2 1020.36 1070.24 14.95 o 2 0 2 1879.49 1640.57 26.36 o 3 0 2 39.97 34.72 3.96 o 4 0 2 62.76 65.75 5.44 o 5 0 2 72.65 84.69 5.19 o 6 0 2 70.28 66.43 5.68 o -7 1 2 6.39 2.53 3.77 o -6 1 2 13.23 11.97 3.83 o -5 1 2 980.95 987.19 18.85 o -4 1 2 217.53 229.74 7.43 o -3 1 2 164.66 154.21 5.36 o -2 1 2 1065.31 995.56 15.21 o -1 1 2 9842.27 10520.05 113.62 o 0 1 2 2008.30 1945.51 27.26 o 1 1 2 139.10 144.81 4.82 o 2 1 2 384.23 348.47 9.48 o 3 1 2 91.25 99.40 5.63 o 4 1 2 91.32 88.25 5.87 o 5 1 2 45.19 48.61 4.44 o 6 1 2 70.90 66.20 5.81 o -7 2 2 70.22 52.07 6.75 o -6 2 2 19.71 14.97 4.23 o -5 2 2 5.10 3.82 3.57 o -4 2 2 534.38 548.08 12.81 o -3 2 2 384.23 368.98 9.70 o -2 2 2 579.36 528.75 11.18 o -1 2 2 1804.97 1666.23 25.74 o 0 2 2 1274.67 1233.57 19.77 o 1 2 2 565.82 516.03 12.36 o 2 2 2 20.13 23.56 3.11 o 3 2 2 297.56 303.40 9.32 o 4 2 2 443.33 445.75 12.81 o 5 2 2 74.46 76.48 6.00 o 6 2 2 59.41 56.69 5.79 o -6 3 2 81.78 67.52 7.04 o -5 3 2 25.54 20.01 4.49 o -4 3 2 91.77 108.59 6.14 o -3 3 2 25.59 22.84 3.94 o -2 3 2 417.46 415.93 10.61 o -1 3 2 10.45 11.27 3.04 o 0 3 2 470.68 460.13 11.33 o 1 3 2 68.71 78.69 4.87 o 2 3 2 286.13 277.35 9.76 o 3 3 2 1374.07 1390.05 25.98 o 4 3 2 307.67 317.36 11.70 o 5 3 2 25.85 23.44 4.69 o -5 4 2 45.72 45.17 5.61 o -4 4 2 3.73 6.88 3.71 o -3 4 2 213.08 235.46 8.93 o -2 4 2 110.15 111.15 6.38 o -1 4 2 744.18 788.42 16.96 o 0 4 2 188.37 206.64 8.47 o 1 4 2 24.11 21.44 4.53 o 2 4 2 19.35 17.67 4.32 o 3 4 2 5.30 5.66 3.66 o 4 4 2 268.03 260.55 11.94 o -5 5 2 69.86 68.98 6.53 o -4 5 2 17.63 22.47 4.48 o -3 5 2 35.76 29.49 4.76 o -2 5 2 22.25 22.27 4.52 o -1 5 2 121.80 118.75 8.33 o 0 5 2 173.81 180.71 9.48 o 1 5 2 63.06 61.09 6.60 o 2 5 2 255.06 251.51 11.99 o 3 5 2 34.57 35.75 5.73 o -3 6 2 31.14 20.94 6.63 o -2 6 2 9.98 13.18 5.09 o 0 6 2 111.24 114.11 8.42 o 1 6 2 64.05 48.87 8.83 o 2 6 2 48.67 56.62 7.68 o -7 0 3 -0.49 4.32 4.38 o -6 0 3 360.06 418.40 11.29 o -5 0 3 88.49 98.59 5.43 o -4 0 3 57.20 61.17 3.96 o -3 0 3 687.28 746.39 13.22 o -2 0 3 2109.54 2147.03 28.62 o -1 0 3 1203.74 1202.39 17.49 o 0 0 3 57.28 60.40 3.21 o 1 0 3 -0.74 0.14 2.50 o 2 0 3 2061.62 1961.50 29.26 o 3 0 3 54.43 54.41 4.51 o 4 0 3 322.07 372.66 11.10 o 5 0 3 84.10 104.00 7.40 o 6 0 3 20.36 11.52 4.00 o -7 1 3 27.72 22.83 5.06 o -6 1 3 186.70 190.15 8.72 o -5 1 3 82.36 89.69 5.49 o -4 1 3 124.49 140.14 5.86 o -3 1 3 1156.33 1077.01 17.65 o -2 1 3 36.81 36.12 2.80 o -1 1 3 4471.04 4388.68 55.04 o 0 1 3 4587.82 4371.18 59.32 o 1 1 3 600.80 587.66 11.91 o 2 1 3 517.58 476.50 11.86 o 3 1 3 6.28 7.75 3.35 o 4 1 3 33.76 30.88 4.89 o 5 1 3 12.21 14.57 3.44 o 6 1 3 21.81 11.78 4.49 o -7 2 3 38.40 33.25 5.62 o -6 2 3 29.33 25.24 4.73 o -5 2 3 11.47 11.09 3.58 o -4 2 3 198.42 192.89 7.67 o -3 2 3 66.93 76.67 4.50 o -2 2 3 3742.05 3366.49 48.75 o -1 2 3 213.84 188.14 6.58 o 0 2 3 267.15 223.49 7.78 o 1 2 3 399.75 368.99 10.62 o 2 2 3 544.33 595.20 14.33 o 3 2 3 983.58 984.43 22.04 o 4 2 3 1.24 7.97 5.65 o 5 2 3 20.12 14.75 3.83 o 6 2 3 103.56 86.59 7.04 o -6 3 3 4.63 2.51 3.93 o -5 3 3 82.93 84.07 6.28 o -4 3 3 348.36 391.24 11.03 o -3 3 3 63.99 64.00 5.00 o -2 3 3 119.64 127.00 6.46 o -1 3 3 376.90 386.51 10.27 o 0 3 3 357.69 357.56 10.15 o 1 3 3 88.83 90.50 6.18 o 2 3 3 68.18 60.28 5.82 o 3 3 3 782.37 806.43 19.09 o 4 3 3 30.44 25.55 5.04 o 5 3 3 -1.56 1.20 3.44 o -6 4 3 8.61 6.11 4.56 o -5 4 3 98.20 84.57 7.31 o -4 4 3 80.79 88.02 6.32 o -3 4 3 59.80 55.88 5.83 o -2 4 3 212.31 212.87 9.63 o -1 4 3 838.59 878.31 20.84 o 0 4 3 205.89 202.25 9.61 o 1 4 3 153.05 166.22 8.58 o 2 4 3 116.92 127.05 8.13 o 3 4 3 154.84 156.21 9.20 o 4 4 3 39.97 38.27 5.84 o -4 5 3 37.49 37.45 6.07 o -3 5 3 59.32 56.37 6.37 o -2 5 3 18.43 12.35 4.55 o -1 5 3 106.76 101.32 8.25 o 0 5 3 22.90 21.32 4.78 o 1 5 3 16.40 19.58 4.91 o 2 5 3 183.35 180.08 10.93 o 3 5 3 16.88 15.03 5.52 o -2 6 3 90.94 85.07 8.37 o -1 6 3 81.55 76.78 7.27 o 0 6 3 25.17 17.55 6.13 o 1 6 3 36.93 29.05 8.39 o -7 0 4 -7.55 0.58 3.54 o -6 0 4 833.64 827.56 18.68 o -5 0 4 119.54 125.15 6.20 o -4 0 4 314.39 310.65 9.52 o -3 0 4 815.34 813.98 15.26 o -2 0 4 1.98 0.05 2.32 o -1 0 4 1701.35 1671.02 24.25 o 0 0 4 15.48 18.41 2.23 o 1 0 4 214.19 209.69 6.37 o 2 0 4 344.83 333.37 9.19 o 3 0 4 276.19 283.28 9.34 o 4 0 4 330.66 351.05 12.39 o 5 0 4 74.88 56.89 9.02 o -7 1 4 40.32 40.43 5.28 o -6 1 4 170.83 168.08 8.44 o -5 1 4 63.99 64.03 5.57 o -4 1 4 45.95 51.03 4.53 o -3 1 4 338.05 334.89 9.12 o -2 1 4 257.42 241.14 7.31 o -1 1 4 1848.03 1750.77 26.46 o 0 1 4 227.86 199.32 7.44 o 1 1 4 2332.48 2214.50 33.18 o 2 1 4 546.77 565.24 13.01 o 3 1 4 113.18 115.75 7.05 o 4 1 4 167.77 184.76 9.42 o 5 1 4 24.12 15.99 5.71 o 6 1 4 14.65 10.33 4.51 o -6 2 4 49.26 42.19 5.60 o -5 2 4 222.65 253.02 10.10 o -4 2 4 60.85 63.90 5.37 o -3 2 4 96.59 100.05 6.15 o -2 2 4 2223.62 2200.24 32.00 o -1 2 4 679.67 681.06 13.13 o 0 2 4 528.81 506.17 13.41 o 1 2 4 -0.42 0.18 3.78 o 2 2 4 41.65 40.75 5.17 o 3 2 4 819.95 813.98 20.63 o 4 2 4 53.45 49.88 6.51 o 5 2 4 21.29 17.47 4.39 o -6 3 4 22.61 12.62 4.87 o -5 3 4 99.67 97.07 7.36 o -4 3 4 9.95 14.73 4.00 o -3 3 4 57.15 56.62 5.14 o -2 3 4 641.66 643.20 15.88 o -1 3 4 197.99 211.24 8.86 o 0 3 4 11.82 11.99 3.94 o 1 3 4 72.54 80.87 6.38 o 2 3 4 429.41 424.28 13.44 o 3 3 4 465.09 475.24 15.07 o 4 3 4 10.66 9.24 4.19 o 5 3 4 140.23 122.56 8.95 o -6 4 4 18.13 18.11 4.30 o -5 4 4 67.12 68.37 6.74 o -4 4 4 19.06 13.78 5.00 o -3 4 4 163.47 170.04 9.14 o -2 4 4 289.42 297.17 12.60 o -1 4 4 147.05 158.74 8.69 o 0 4 4 272.05 275.78 11.19 o 1 4 4 49.38 41.83 5.80 o 2 4 4 393.20 384.58 14.74 o 3 4 4 22.41 18.17 5.11 o 4 4 4 6.42 12.66 4.40 o -5 5 4 9.77 0.44 5.09 o -4 5 4 4.24 5.36 4.80 o -3 5 4 36.67 42.04 5.97 o -2 5 4 35.13 35.97 5.58 o -1 5 4 299.67 317.23 13.30 o 0 5 4 4.21 7.93 3.94 o 1 5 4 25.67 25.23 5.33 o 2 5 4 9.83 12.09 5.67 o 3 5 4 26.62 22.87 5.94 o -3 6 4 117.09 108.39 9.12 o -2 6 4 8.28 2.58 4.58 o -1 6 4 7.55 6.22 4.52 o 0 6 4 53.72 40.34 7.69 o 1 6 4 75.68 49.23 11.53 o -7 0 5 0.51 8.22 5.36 o -6 0 5 291.35 289.42 10.72 o -5 0 5 231.78 220.98 8.82 o -4 0 5 91.57 87.74 5.56 o -3 0 5 29.33 28.54 3.54 o -2 0 5 56.63 57.11 3.94 o -1 0 5 845.95 861.63 15.18 o 0 0 5 12.40 10.49 2.50 o 1 0 5 43.89 51.59 3.80 o 2 0 5 87.13 98.84 5.18 o 3 0 5 120.02 131.51 5.50 o 4 0 5 12.24 13.37 5.22 o 5 0 5 -0.59 6.64 9.05 o -7 1 5 187.22 185.42 9.97 o -6 1 5 44.73 39.49 5.07 o -5 1 5 30.39 33.68 4.34 o -4 1 5 114.68 118.56 6.59 o -3 1 5 657.23 614.59 14.14 o -2 1 5 415.28 430.24 10.26 o -1 1 5 435.53 422.39 10.37 o 0 1 5 268.37 244.75 8.86 o 1 1 5 501.36 529.99 12.97 o 2 1 5 613.21 651.93 15.56 o 3 1 5 73.49 85.22 6.27 o 4 1 5 18.41 22.09 5.18 o 5 1 5 36.90 31.57 6.64 o -6 2 5 11.93 10.89 4.17 o -5 2 5 139.23 149.75 8.18 o -4 2 5 77.00 77.47 6.19 o -3 2 5 129.84 134.39 8.01 o -2 2 5 776.05 756.96 16.12 o -1 2 5 20.96 29.59 3.95 o 0 2 5 75.97 78.82 5.67 o 1 2 5 131.06 134.83 7.54 o 2 2 5 745.83 776.64 18.88 o 3 2 5 21.29 17.45 4.92 o 4 2 5 24.47 17.66 5.22 o 5 2 5 113.22 88.03 7.98 o -6 3 5 25.95 23.36 5.25 o -5 3 5 75.71 98.74 6.60 o -4 3 5 78.54 79.30 6.39 o -3 3 5 709.03 755.62 18.14 o -2 3 5 1686.92 1754.51 32.41 o -1 3 5 68.82 66.76 6.09 o 0 3 5 64.02 62.12 6.02 o 1 3 5 112.77 130.71 7.82 o 2 3 5 64.90 61.54 6.75 o 3 3 5 60.63 58.72 6.61 o 4 3 5 45.06 35.52 6.22 o -5 4 5 10.53 5.55 4.59 o -4 4 5 3.73 3.14 3.95 o -3 4 5 78.08 80.53 7.68 o -2 4 5 139.36 148.35 9.31 o -1 4 5 124.88 133.21 8.24 o 0 4 5 9.67 14.33 4.03 o 1 4 5 95.51 105.63 7.52 o 2 4 5 543.19 555.66 17.98 o 3 4 5 35.00 25.38 5.95 o -4 5 5 108.12 106.50 9.68 o -3 5 5 61.46 61.43 7.57 o -2 5 5 31.23 37.20 5.55 o -1 5 5 189.42 183.47 10.81 o 0 5 5 43.62 46.70 5.87 o 1 5 5 150.62 159.87 10.39 o 2 5 5 46.71 45.76 7.41 o -2 6 5 6.55 4.29 4.57 o -1 6 5 47.66 45.87 6.40 o -7 0 6 13.44 15.08 4.75 o -6 0 6 8.64 10.33 3.72 o -5 0 6 -1.29 0.00 3.01 o -4 0 6 1036.77 1056.34 19.98 o -3 0 6 3.73 5.46 2.96 o -2 0 6 314.15 298.93 9.05 o -1 0 6 1591.21 1436.18 25.41 o 0 0 6 545.64 604.42 12.54 o 1 0 6 37.57 41.36 4.45 o 2 0 6 190.87 193.02 9.79 o 3 0 6 0.67 3.48 5.37 o 4 0 6 7.64 0.62 4.94 o 5 0 6 15.15 4.29 6.64 o -7 1 6 114.71 116.73 8.15 o -6 1 6 179.72 168.67 8.86 o -5 1 6 24.21 25.83 4.29 o -4 1 6 77.26 78.45 5.78 o -3 1 6 204.59 219.01 7.87 o -2 1 6 769.97 753.35 15.89 o -1 1 6 161.57 165.04 7.19 o 0 1 6 145.01 151.21 7.11 o 1 1 6 308.37 335.51 10.57 o 2 1 6 369.49 397.67 12.49 o 3 1 6 126.94 132.76 8.53 o 4 1 6 14.64 14.65 5.54 o 5 1 6 4.91 5.69 6.48 o -6 2 6 24.92 24.83 4.93 o -5 2 6 67.87 75.20 6.42 o -4 2 6 66.18 61.01 5.88 o -3 2 6 868.93 907.03 20.97 o -2 2 6 450.91 474.09 13.38 o -1 2 6 190.06 193.96 8.76 o 0 2 6 369.25 383.64 12.33 o 1 2 6 100.23 98.68 7.06 o 2 2 6 306.67 317.25 12.27 o 3 2 6 138.29 138.21 9.20 o 4 2 6 54.88 43.10 7.87 o -6 3 6 20.02 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