#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013407.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_2013407_Fobs loop_ _publ_author_name 'Cox, Philip J.' _publ_section_title ; Supramolecular structures of 2-chloro-5-methylphenol and 4-chloro-3-methylphenol (chlorocresol) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o533 _journal_page_last o536 _journal_volume 59 _journal_year 2003 _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 91.152 _cell_angle_gamma 90.000 _cell_length_a 10.6998 _cell_length_b 14.2926 _cell_length_c 8.7105 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file bm1535IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' C7H7CLO 4-chloro-3-methylphenol in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.02 _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 0 785.13 728.88 17.26 o 3 0 0 398.66 376.32 7.93 o 4 0 0 8148.07 7817.20 161.78 o 5 0 0 20.65 15.79 7.08 o 6 0 0 2754.23 2451.92 54.39 o 7 0 0 4.03 0.00 7.89 o 8 0 0 975.71 996.12 38.75 o 9 0 0 78.18 62.16 11.67 o 10 0 0 461.84 544.83 26.77 o 11 0 0 195.38 206.02 20.18 o 12 0 0 1092.99 1193.29 94.83 o 13 0 0 154.19 118.06 33.41 o 3 1 0 323.45 303.79 5.27 o 4 1 0 68.14 73.71 5.57 o 5 1 0 1110.97 1245.45 20.36 o 6 1 0 2172.43 2403.30 40.39 o 7 1 0 11.88 10.54 5.27 o 8 1 0 514.78 507.43 17.86 o 9 1 0 267.00 241.57 11.16 o 10 1 0 241.50 232.39 12.02 o 11 1 0 59.77 65.69 12.86 o 12 1 0 54.14 63.00 16.23 o 13 1 0 169.30 158.11 23.61 o 1 2 0 331.34 302.54 7.85 o 2 2 0 175.46 170.41 5.58 o 3 2 0 238.44 239.46 6.43 o 4 2 0 1490.50 1449.51 23.52 o 5 2 0 6.77 22.52 5.96 o 6 2 0 68.94 88.70 5.00 o 7 2 0 113.84 119.08 5.00 o 8 2 0 969.25 1026.56 22.73 o 9 2 0 3.55 -1.86 5.50 o 10 2 0 662.95 660.71 20.49 o 11 2 0 93.65 111.20 13.50 o 12 2 0 3.30 19.72 15.88 o 13 2 0 83.05 55.11 23.59 o 1 3 0 1017.15 928.63 18.98 o 2 3 0 481.56 467.21 11.18 o 3 3 0 712.79 660.02 13.18 o 4 3 0 22.44 31.59 5.96 o 5 3 0 155.21 166.24 5.96 o 6 3 0 728.94 758.96 14.01 o 7 3 0 2.41 3.52 5.27 o 8 3 0 697.27 728.50 15.70 o 9 3 0 694.53 673.31 20.85 o 10 3 0 276.70 316.42 14.99 o 11 3 0 1.53 2.19 11.91 o 12 3 0 87.53 82.39 15.97 o 13 3 0 80.08 51.98 18.52 o 0 4 0 10352.94 9804.67 292.36 o 1 4 0 735.82 724.34 20.12 o 2 4 0 9965.51 9412.21 227.70 o 3 4 0 915.75 874.34 22.02 o 4 4 0 6550.96 6577.10 125.36 o 5 4 0 63.92 80.58 5.58 o 6 4 0 243.86 205.68 6.60 o 7 4 0 296.63 299.18 12.12 o 8 4 0 1453.23 1556.21 34.35 o 9 4 0 1.39 9.67 5.42 o 10 4 0 207.83 207.11 13.54 o 11 4 0 122.61 95.60 15.24 o 12 4 0 167.06 164.65 21.15 o 13 4 0 234.64 307.95 36.35 o 1 5 0 3304.51 3155.26 75.63 o 2 5 0 78.78 77.75 6.43 o 3 5 0 154.76 136.24 5.58 o 4 5 0 821.71 861.50 21.99 o 5 5 0 4547.95 4842.48 104.10 o 6 5 0 8.73 13.17 6.44 o 7 5 0 2295.17 2434.70 55.84 o 8 5 0 224.79 215.98 11.58 o 9 5 0 14.88 15.82 5.77 o 10 5 0 97.50 103.52 10.22 o 11 5 0 576.18 542.52 28.46 o 12 5 0 59.85 51.28 15.78 o 13 5 0 8.54 -29.50 29.50 o 0 6 0 131.53 121.26 9.15 o 1 6 0 304.77 324.23 12.90 o 2 6 0 999.63 944.79 25.77 o 3 6 0 31.45 42.06 6.43 o 4 6 0 1067.85 1113.14 26.15 o 5 6 0 24.04 31.53 6.43 o 6 6 0 608.17 561.21 19.68 o 7 6 0 121.80 119.28 11.83 o 8 6 0 2122.77 2343.95 59.22 o 9 6 0 32.07 15.82 6.91 o 10 6 0 218.43 226.61 13.84 o 11 6 0 100.49 105.39 13.01 o 12 6 0 93.86 120.46 27.26 o 13 6 0 41.36 73.46 27.25 o 1 7 0 703.16 703.90 20.12 o 2 7 0 199.06 204.80 7.61 o 3 7 0 1219.85 1326.87 38.66 o 4 7 0 28.89 32.85 5.58 o 5 7 0 114.60 124.90 6.72 o 6 7 0 7.71 12.58 7.03 o 7 7 0 6.55 -2.63 6.43 o 8 7 0 721.65 717.05 25.43 o 9 7 0 248.58 231.00 12.57 o 10 7 0 18.74 7.12 10.89 o 11 7 0 0.01 9.35 10.61 o 12 7 0 202.42 183.60 22.70 o 0 8 0 182.68 170.22 7.93 o 1 8 0 18.67 13.17 6.46 o 2 8 0 191.65 184.61 8.74 o 3 8 0 277.66 262.49 12.86 o 4 8 0 28.76 39.47 5.97 o 5 8 0 394.78 378.40 13.16 o 6 8 0 396.57 404.58 16.78 o 7 8 0 275.28 267.98 15.19 o 8 8 0 176.79 171.46 16.31 o 9 8 0 501.16 468.15 27.20 o 10 8 0 157.97 117.66 14.28 o 11 8 0 71.34 60.48 19.23 o 12 8 0 0.18 21.07 27.35 o 1 9 0 4114.33 4544.90 166.36 o 2 9 0 66.64 62.57 6.45 o 3 9 0 2119.24 2135.68 54.90 o 4 9 0 81.19 77.86 6.46 o 5 9 0 1832.28 2002.95 72.49 o 6 9 0 17.43 16.86 5.86 o 7 9 0 876.16 894.84 31.66 o 8 9 0 7.20 10.55 8.78 o 9 9 0 139.37 154.30 20.46 o 10 9 0 4.92 10.20 13.56 o 11 9 0 145.52 115.96 20.71 o 12 9 0 37.68 15.77 27.34 o 0 10 0 978.84 1052.78 42.93 o 1 10 0 53.18 54.18 5.59 o 2 10 0 475.19 458.66 16.76 o 3 10 0 1087.02 1204.92 34.71 o 4 10 0 33.10 33.99 5.86 o 5 10 0 34.19 27.46 5.86 o 6 10 0 23.14 5.91 9.13 o 7 10 0 460.22 443.62 21.91 o 8 10 0 158.13 134.79 16.08 o 9 10 0 65.38 54.19 15.02 o 10 10 0 154.70 139.10 19.01 o 11 10 0 216.04 193.14 36.44 o 1 11 0 599.31 599.60 20.45 o 2 11 0 0.01 1.43 6.91 o 3 11 0 1995.58 2175.83 75.34 o 4 11 0 18.51 3.94 9.38 o 5 11 0 304.09 295.36 20.14 o 6 11 0 249.77 275.27 22.72 o 7 11 0 2.48 -11.50 17.10 o 8 11 0 22.95 41.75 18.32 o 9 11 0 546.77 576.37 41.17 o 10 11 0 22.23 19.78 23.71 o 11 11 0 0.17 31.57 29.72 o 0 12 0 42.06 28.47 12.29 o 1 12 0 551.80 559.46 21.34 o 2 12 0 182.63 187.17 11.59 o 3 12 0 77.35 50.95 9.54 o 4 12 0 7.86 10.54 9.55 o 5 12 0 56.77 47.42 9.52 o 6 12 0 36.64 28.50 14.17 o 7 12 0 171.86 143.08 27.46 o 8 12 0 18.41 36.36 18.62 o 9 12 0 88.05 110.74 23.71 o 10 12 0 53.95 23.19 25.14 o 1 13 0 666.39 658.40 32.89 o 2 13 0 266.36 251.59 18.62 o 3 13 0 907.76 975.12 60.76 o 4 13 0 3.78 -11.95 11.95 o 5 13 0 487.53 520.87 34.93 o 6 13 0 47.85 47.70 18.34 o 7 13 0 1.36 0.00 27.49 o 8 13 0 55.52 55.30 23.71 o 9 13 0 42.39 22.12 25.11 o 0 14 0 196.93 187.17 22.98 o 1 14 0 162.13 156.67 18.63 o 2 14 0 42.13 60.09 14.15 o 3 14 0 88.68 85.74 18.64 o 4 14 0 25.62 12.68 14.15 o 5 14 0 16.16 20.33 23.04 o 6 14 0 491.60 485.38 35.43 o 7 14 0 315.87 342.48 33.14 o 8 14 0 47.74 119.09 25.11 o 9 14 0 0.12 -22.09 32.55 o 1 15 0 313.57 268.46 25.40 o 2 15 0 1.72 -18.31 18.31 o 3 15 0 299.89 308.75 47.26 o 4 15 0 49.95 43.13 19.00 o 5 15 0 1005.23 1069.15 96.93 o 6 15 0 0.00 -7.90 23.71 o 7 15 0 472.24 487.70 45.02 o 8 15 0 13.72 1.79 86.90 o 0 16 0 34.73 75.98 26.36 o 1 16 0 15.67 -5.31 20.70 o 2 16 0 210.33 202.62 75.50 o 3 16 0 61.82 16.64 36.39 o 4 16 0 21.20 10.51 27.34 o 5 16 0 0.45 -1.06 25.13 o 6 16 0 4.11 63.43 38.06 o 1 17 0 26.64 24.90 26.86 o 3 17 0 2.31 -22.14 25.14 o 4 17 0 6.47 9.06 38.06 o 5 17 0 15.34 -19.75 31.63 o 1 18 0 38.39 31.63 44.74 o 2 18 0 93.93 79.28 44.85 o 3 18 0 63.83 95.14 44.85 o -13 1 1 945.27 1110.24 64.83 o -12 1 1 323.48 308.67 21.88 o -11 1 1 177.86 200.44 17.58 o -10 1 1 123.94 89.60 8.43 o -9 1 1 294.07 276.46 14.90 o -8 1 1 144.40 132.60 5.78 o -7 1 1 55.91 45.81 5.28 o -6 1 1 8.63 13.85 5.61 o -5 1 1 2.26 6.78 5.98 o -4 1 1 2.66 6.32 7.06 o -3 1 1 2916.43 2840.56 49.08 o -2 1 1 3272.16 3060.85 52.40 o -1 1 1 1964.47 1837.15 33.43 o 1 1 1 11334.74 8837.15 936.90 o 2 1 1 203.37 195.38 5.57 o 3 1 1 505.52 487.58 8.76 o 4 1 1 33.84 35.37 7.85 o 5 1 1 995.28 986.31 16.48 o 6 1 1 771.34 747.17 13.27 o 7 1 1 248.83 235.75 5.95 o 8 1 1 369.88 379.62 10.51 o 9 1 1 281.13 275.81 11.27 o 10 1 1 897.26 927.81 29.38 o 11 1 1 1443.07 1612.48 56.06 o 12 1 1 1.26 11.77 15.70 o 13 1 1 541.83 630.96 66.77 o -13 2 1 75.70 82.78 23.67 o -12 2 1 157.61 175.01 22.18 o -11 2 1 1242.69 1326.83 49.17 o -10 2 1 150.11 161.29 9.56 o -9 2 1 1074.92 1173.47 27.69 o -8 2 1 75.08 63.47 5.50 o -7 2 1 4137.51 4367.51 79.16 o -6 2 1 2512.81 2781.75 47.05 o -5 2 1 9611.01 9882.92 147.56 o -4 2 1 95.48 117.60 5.58 o -3 2 1 11388.03 10655.85 174.46 o -2 2 1 10452.48 9811.12 171.26 o 0 2 1 3160.48 2986.31 68.65 o 1 2 1 1860.31 1708.85 37.73 o 2 2 1 884.42 831.89 18.58 o 3 2 1 2101.71 1974.06 42.46 o 4 2 1 103.38 95.47 4.99 o 5 2 1 5076.67 5374.69 85.70 o 6 2 1 194.25 207.22 5.00 o 7 2 1 1528.88 1570.72 27.42 o 8 2 1 971.22 1022.53 25.02 o 9 2 1 502.15 551.11 16.74 o 10 2 1 2.76 -4.86 6.55 o 11 2 1 0.09 0.01 12.86 o 12 2 1 559.14 555.33 34.78 o 13 2 1 84.85 63.11 47.26 o -13 3 1 278.65 293.10 33.08 o -12 3 1 101.64 73.95 17.66 o -11 3 1 104.72 137.55 15.20 o -10 3 1 4.82 0.01 9.93 o -9 3 1 433.51 404.14 13.98 o -8 3 1 221.83 216.97 9.54 o -7 3 1 210.62 200.15 8.46 o -6 3 1 39.51 64.17 6.15 o -5 3 1 127.25 131.55 6.11 o -4 3 1 50.46 40.48 5.58 o -3 3 1 2401.82 2368.35 47.15 o -2 3 1 4827.52 4529.80 84.83 o -1 3 1 4707.27 4556.81 94.10 o 0 3 1 13661.96 13034.52 321.50 o 1 3 1 2000.58 1944.85 49.70 o 2 3 1 736.89 682.22 15.24 o 3 3 1 424.77 411.70 7.73 o 4 3 1 162.32 141.72 7.41 o 5 3 1 27.52 26.33 5.26 o 6 3 1 33.78 22.82 5.27 o 7 3 1 874.64 924.47 18.23 o 8 3 1 259.23 247.17 9.42 o 9 3 1 9.31 5.28 5.26 o 10 3 1 68.81 54.39 8.12 o 11 3 1 108.52 136.79 12.86 o 12 3 1 45.25 53.46 17.77 o 13 3 1 305.88 375.67 87.21 o -13 4 1 158.72 165.96 32.57 o -12 4 1 6.07 -3.51 15.31 o -11 4 1 108.10 113.39 13.68 o -10 4 1 3.72 -3.95 9.11 o -9 4 1 73.77 77.42 10.34 o -8 4 1 235.36 245.67 9.14 o -7 4 1 886.91 890.69 18.80 o -6 4 1 19.22 19.76 5.58 o -5 4 1 60.61 54.73 5.58 o -4 4 1 12.03 7.89 5.58 o -3 4 1 782.87 776.74 16.76 o -2 4 1 92.71 115.43 5.96 o -1 4 1 13510.83 12805.06 230.95 o 0 4 1 476.27 467.75 12.93 o 2 4 1 1686.65 1674.18 53.25 o 3 4 1 3588.45 3618.78 75.14 o 4 4 1 209.75 291.79 12.25 o 5 4 1 1131.40 1146.19 25.12 o 6 4 1 3653.68 4096.84 80.83 o 7 4 1 5.72 1.58 5.00 o 8 4 1 67.19 70.92 5.00 o 9 4 1 83.15 74.95 6.47 o 10 4 1 151.28 132.17 10.51 o 11 4 1 98.35 83.21 12.41 o 12 4 1 155.99 145.39 23.63 o 13 4 1 67.93 80.96 22.91 o -13 5 1 179.49 180.88 28.85 o -12 5 1 0.58 -14.45 17.80 o -11 5 1 293.08 245.76 18.49 o -10 5 1 1.28 -6.78 11.62 o -9 5 1 598.32 604.22 20.02 o -8 5 1 2.03 -5.26 5.26 o -7 5 1 8.67 14.03 5.26 o -6 5 1 16.80 20.10 9.02 o -5 5 1 484.20 521.38 14.30 o -4 5 1 59.53 63.12 5.58 o -3 5 1 357.33 367.30 11.97 o -2 5 1 2157.05 2203.62 49.69 o -1 5 1 218.70 237.34 5.96 o 0 5 1 1675.41 1636.05 36.03 o 1 5 1 26.12 28.45 7.09 o 2 5 1 929.28 983.90 27.18 o 3 5 1 1992.02 2139.78 51.37 o 4 5 1 440.35 448.60 12.95 o 5 5 1 2145.91 2295.23 54.13 o 6 5 1 444.28 478.72 13.19 o 7 5 1 607.12 628.58 17.79 o 8 5 1 56.29 61.81 6.23 o 9 5 1 628.10 662.75 20.53 o 10 5 1 24.37 17.03 6.90 o 11 5 1 512.95 485.91 26.59 o 12 5 1 159.79 153.66 27.25 o 13 5 1 439.30 530.56 79.99 o -13 6 1 132.76 139.38 41.64 o -12 6 1 330.01 346.18 33.13 o -11 6 1 40.47 44.78 12.89 o -10 6 1 53.96 57.69 13.55 o -9 6 1 5.96 10.95 6.91 o -8 6 1 594.19 598.12 18.80 o -7 6 1 713.82 785.83 23.52 o -6 6 1 203.52 199.79 11.17 o -5 6 1 217.05 209.98 9.53 o -4 6 1 9.02 7.88 6.43 o -3 6 1 1059.87 1086.73 23.33 o -2 6 1 42.60 29.61 5.58 o -1 6 1 4158.16 4286.51 88.71 o 0 6 1 36.46 21.75 5.59 o 1 6 1 251.92 191.03 5.61 o 2 6 1 121.46 109.08 6.44 o 3 6 1 200.23 162.22 6.45 o 4 6 1 24.39 21.03 6.43 o 5 6 1 1295.56 1345.65 39.38 o 6 6 1 48.59 61.81 6.94 o 7 6 1 100.02 105.84 9.57 o 8 6 1 1204.78 1289.10 36.97 o 9 6 1 381.09 371.38 18.53 o 10 6 1 43.97 66.57 8.46 o 11 6 1 34.15 14.20 12.44 o 12 6 1 302.58 309.00 40.61 o 13 6 1 44.42 31.48 33.47 o -12 7 1 99.18 43.43 23.67 o -11 7 1 0.04 -14.86 16.34 o -10 7 1 1311.68 1318.04 58.29 o -9 7 1 52.92 20.06 11.57 o -8 7 1 191.89 173.89 12.05 o -7 7 1 306.27 302.09 13.14 o -6 7 1 2090.02 2221.97 61.71 o -5 7 1 39.46 38.57 5.58 o -4 7 1 3980.60 4263.73 90.80 o -3 7 1 1209.93 1353.18 29.53 o -2 7 1 1589.17 1575.01 39.55 o -1 7 1 0.74 -1.97 5.58 o 0 7 1 1497.60 1438.48 38.17 o 1 7 1 568.49 693.15 20.95 o 2 7 1 8957.64 9687.45 206.72 o 3 7 1 128.78 140.80 11.38 o 4 7 1 215.43 165.75 6.81 o 5 7 1 185.39 209.46 12.03 o 6 7 1 740.49 758.51 24.57 o 7 7 1 72.38 77.84 5.86 o 8 7 1 588.65 563.66 24.79 o 9 7 1 20.89 11.11 7.93 o 10 7 1 45.54 51.75 12.32 o 11 7 1 85.47 63.24 13.91 o 12 7 1 147.38 78.94 33.47 o -12 8 1 66.28 69.51 25.10 o -11 8 1 65.51 57.00 18.63 o -10 8 1 1.39 0.94 11.62 o -9 8 1 170.48 170.00 11.36 o -8 8 1 48.44 39.50 9.13 o -7 8 1 103.76 87.78 9.53 o -6 8 1 88.92 78.38 7.06 o -5 8 1 1450.04 1536.87 38.21 o -4 8 1 952.09 1095.28 29.59 o -3 8 1 1032.59 1039.09 25.82 o -2 8 1 187.89 190.71 7.05 o -1 8 1 27.73 27.59 7.85 o 0 8 1 154.51 163.26 8.54 o 1 8 1 805.58 711.45 19.68 o 2 8 1 151.50 149.75 11.91 o 3 8 1 1104.80 1171.36 38.12 o 4 8 1 149.66 113.80 5.86 o 5 8 1 0.65 6.76 5.96 o 6 8 1 64.54 56.16 6.84 o 7 8 1 332.36 343.56 15.63 o 8 8 1 727.30 717.16 29.13 o 9 8 1 7.13 0.00 7.68 o 10 8 1 55.51 51.73 15.22 o 11 8 1 25.85 30.50 15.02 o 12 8 1 59.68 15.80 28.32 o -12 9 1 14.60 47.57 63.43 o -11 9 1 200.57 237.62 31.63 o -10 9 1 39.86 24.64 11.78 o 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