#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013406.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_2013406_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 109.509 _cell_angle_gamma 90.000 _cell_length_a 12.9509 _cell_length_b 11.4300 _cell_length_c 9.4079 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bm1535Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2-chloro-5-methylphenol in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.53 _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 6016.63 6168.76 298.48 o 3 0 0 29.96 32.90 2.40 o 4 0 0 14839.11 15490.60 413.18 o 5 0 0 1262.89 1237.55 65.36 o 6 0 0 1167.80 950.94 96.53 o 7 0 0 595.53 621.27 43.70 o 8 0 0 191.64 253.77 19.91 o 9 0 0 240.79 239.38 21.57 o 10 0 0 879.86 863.35 77.32 o 11 0 0 443.30 460.13 30.24 o 12 0 0 0.00 -2.98 2.98 o 13 0 0 67.63 70.15 8.67 o 14 0 0 81.59 61.88 11.59 o 15 0 0 346.84 444.59 33.08 o 2 1 0 15.58 16.70 0.64 o 3 1 0 212.13 231.64 10.45 o 4 1 0 61.08 80.07 1.87 o 5 1 0 515.81 663.03 15.24 o 6 1 0 2.49 5.23 1.22 o 7 1 0 1675.96 1990.43 62.12 o 8 1 0 307.13 341.29 13.51 o 9 1 0 199.08 204.70 9.88 o 10 1 0 56.52 51.53 2.86 o 11 1 0 290.71 268.99 15.57 o 12 1 0 15.28 15.91 1.85 o 13 1 0 353.86 413.86 20.68 o 14 1 0 8.10 5.90 4.85 o 15 1 0 15.76 26.46 6.15 o 0 2 0 664.35 920.83 32.25 o 1 2 0 3.50 7.20 0.60 o 2 2 0 613.22 676.65 30.02 o 3 2 0 60.12 58.43 1.63 o 4 2 0 3355.74 3509.96 186.29 o 5 2 0 1364.08 1463.95 63.51 o 6 2 0 135.71 135.65 3.88 o 7 2 0 158.93 196.40 6.12 o 8 2 0 857.45 878.31 27.53 o 9 2 0 1433.58 1515.04 57.93 o 10 2 0 1348.64 1446.02 53.26 o 11 2 0 2215.69 2338.95 94.44 o 12 2 0 10.75 4.96 2.40 o 13 2 0 1923.64 2360.84 99.32 o 14 2 0 11.54 24.68 5.98 o 15 2 0 795.62 1057.87 60.76 o 1 3 0 265.96 306.62 23.76 o 2 3 0 68.64 78.46 3.38 o 3 3 0 326.54 353.40 14.29 o 4 3 0 162.09 188.89 6.48 o 5 3 0 666.35 758.33 34.31 o 6 3 0 193.88 276.40 7.49 o 7 3 0 214.64 273.74 11.98 o 8 3 0 88.06 91.56 4.11 o 9 3 0 615.08 720.67 21.15 o 10 3 0 327.67 332.02 16.46 o 11 3 0 1026.02 1033.25 45.60 o 12 3 0 26.59 27.15 3.73 o 13 3 0 746.13 894.55 53.69 o 14 3 0 230.40 285.47 24.76 o 15 3 0 18.75 28.82 7.67 o 1 4 0 135.32 201.23 16.47 o 2 4 0 950.01 1115.59 62.27 o 3 4 0 1.74 3.30 0.70 o 4 4 0 1564.30 1669.74 69.49 o 5 4 0 902.38 1064.67 51.85 o 6 4 0 7973.68 9328.58 417.52 o 7 4 0 311.74 355.22 8.58 o 8 4 0 307.29 363.62 22.59 o 9 4 0 207.03 240.41 7.74 o 10 4 0 834.96 959.14 31.52 o 11 4 0 304.43 321.18 13.23 o 12 4 0 186.82 211.39 18.45 o 13 4 0 92.87 95.33 9.31 o 14 4 0 0.66 -2.69 4.93 o 15 4 0 246.02 311.85 19.06 o 1 5 0 3037.43 3960.03 198.12 o 2 5 0 4.74 2.84 0.76 o 3 5 0 3.64 4.17 0.89 o 4 5 0 106.78 109.51 4.58 o 5 5 0 76.38 106.08 5.10 o 6 5 0 422.68 502.28 19.04 o 7 5 0 2453.46 3113.02 105.87 o 8 5 0 0.36 -0.28 1.54 o 9 5 0 9.66 18.81 2.01 o 10 5 0 198.28 231.08 10.45 o 11 5 0 459.47 501.94 32.93 o 12 5 0 49.49 59.20 7.29 o 13 5 0 189.72 209.45 14.75 o 14 5 0 2.80 5.00 8.94 o 0 6 0 2191.57 3096.96 191.05 o 1 6 0 10.82 7.49 1.23 o 2 6 0 170.29 233.56 13.24 o 3 6 0 10.19 14.15 1.63 o 4 6 0 1976.53 2439.68 69.30 o 5 6 0 862.25 928.35 67.82 o 6 6 0 53.82 63.93 3.68 o 7 6 0 418.33 499.70 24.77 o 8 6 0 540.40 640.40 20.92 o 9 6 0 527.77 560.03 23.84 o 10 6 0 684.59 822.97 31.09 o 11 6 0 113.42 116.48 16.17 o 12 6 0 2.77 2.66 3.40 o 13 6 0 7.66 12.54 5.82 o 14 6 0 185.50 229.67 16.12 o 1 7 0 40.12 43.01 2.18 o 2 7 0 47.89 43.43 2.32 o 3 7 0 87.31 89.48 5.30 o 4 7 0 252.67 281.98 18.26 o 5 7 0 1458.20 1631.98 83.42 o 6 7 0 1.00 1.57 1.54 o 7 7 0 309.04 367.13 17.97 o 8 7 0 171.19 213.73 8.34 o 9 7 0 332.41 388.98 18.60 o 10 7 0 375.16 419.69 29.05 o 11 7 0 115.97 134.18 7.34 o 12 7 0 50.82 52.15 7.44 o 13 7 0 7.92 11.11 8.28 o 0 8 0 323.10 231.26 33.17 o 1 8 0 36.30 56.11 2.97 o 2 8 0 1056.24 1425.54 80.46 o 3 8 0 12.78 20.69 1.77 o 4 8 0 16.16 17.89 1.89 o 5 8 0 383.25 498.88 14.52 o 6 8 0 3194.43 3785.00 238.04 o 7 8 0 67.77 83.62 5.66 o 8 8 0 91.94 96.04 6.43 o 9 8 0 109.80 118.92 8.50 o 10 8 0 380.18 444.06 24.53 o 11 8 0 73.00 76.00 6.43 o 12 8 0 88.48 116.38 18.52 o 13 8 0 40.64 36.54 20.05 o 1 9 0 1678.48 2112.69 128.23 o 2 9 0 16.95 21.51 2.76 o 3 9 0 90.09 99.89 4.21 o 4 9 0 84.99 92.56 5.95 o 5 9 0 4154.92 5186.02 293.87 o 6 9 0 302.27 383.35 12.08 o 7 9 0 3.97 3.92 1.56 o 8 9 0 23.36 21.82 2.96 o 9 9 0 267.68 304.42 19.02 o 10 9 0 305.98 326.61 25.71 o 11 9 0 51.03 37.84 5.08 o 12 9 0 2.20 -2.83 6.44 o 0 10 0 224.54 254.61 13.77 o 1 10 0 11.24 19.43 1.84 o 2 10 0 0.59 1.72 3.19 o 3 10 0 2.23 1.23 1.68 o 4 10 0 136.83 181.31 7.75 o 5 10 0 57.62 65.56 3.46 o 6 10 0 530.01 658.22 24.39 o 7 10 0 25.36 30.24 3.17 o 8 10 0 616.96 831.56 54.82 o 9 10 0 59.22 58.99 4.98 o 10 10 0 465.05 534.10 76.18 o 11 10 0 62.82 64.76 6.68 o 1 11 0 358.83 453.85 26.12 o 2 11 0 0.01 -0.83 2.01 o 3 11 0 161.31 185.10 11.50 o 4 11 0 42.37 44.54 2.87 o 5 11 0 633.55 790.30 37.87 o 6 11 0 453.11 525.42 25.68 o 7 11 0 69.11 68.24 4.57 o 8 11 0 313.89 397.74 31.56 o 9 11 0 80.70 83.39 9.83 o 10 11 0 634.31 721.83 62.86 o 0 12 0 804.95 906.73 161.57 o 1 12 0 40.18 53.12 3.37 o 2 12 0 24.76 30.46 2.93 o 3 12 0 3.52 5.64 2.22 o 4 12 0 193.32 223.81 13.41 o 5 12 0 34.60 35.96 3.26 o 6 12 0 141.59 142.59 8.94 o 7 12 0 0.63 -3.52 3.52 o 8 12 0 140.03 144.09 9.76 o 9 12 0 3.05 -4.18 4.81 o 1 13 0 1373.38 1598.82 63.54 o 2 13 0 2.57 0.96 3.35 o 3 13 0 157.12 163.99 18.00 o 4 13 0 40.41 39.26 4.96 o 5 13 0 2538.07 3275.44 317.37 o 6 13 0 63.43 80.79 13.49 o 7 13 0 328.33 321.50 31.46 o 0 14 0 347.27 372.30 56.23 o 1 14 0 0.86 -2.99 4.97 o 2 14 0 131.23 126.58 12.47 o 3 14 0 5.17 8.83 8.08 o 4 14 0 1.87 -2.70 6.13 o 5 14 0 7.00 7.60 7.11 o -16 1 1 161.83 167.59 13.79 o -15 1 1 179.17 182.35 14.32 o -14 1 1 40.69 38.45 6.59 o -13 1 1 183.81 280.95 184.74 o -12 1 1 1.14 3.54 2.22 o -11 1 1 2318.53 2255.50 45.09 o -10 1 1 165.73 143.35 4.58 o -9 1 1 88.22 204.10 70.60 o -8 1 1 15.34 126.26 24.42 o -7 1 1 4893.41 4560.75 83.88 o -6 1 1 450.18 637.03 51.36 o -5 1 1 532.06 1528.17 262.61 o -4 1 1 255.46 410.68 61.90 o -3 1 1 4715.63 5279.17 231.31 o -2 1 1 4297.11 4282.41 103.76 o -1 1 1 130.28 149.17 71.83 o 1 1 1 1655.31 1651.69 96.33 o 2 1 1 4738.95 4774.48 177.87 o 3 1 1 1582.70 1586.67 26.11 o 4 1 1 5076.67 4718.20 73.80 o 5 1 1 1332.26 1416.36 24.62 o 6 1 1 666.69 844.31 262.01 o 7 1 1 852.18 949.71 17.53 o 8 1 1 1817.25 1702.74 32.21 o 9 1 1 8.23 23.71 4.07 o 10 1 1 591.83 727.08 102.45 o 11 1 1 15.03 16.89 3.70 o 12 1 1 1819.59 1620.83 78.16 o 13 1 1 10.93 18.72 5.13 o 14 1 1 294.63 321.04 18.58 o 15 1 1 116.12 132.20 11.88 o -16 2 1 72.75 65.39 9.39 o -15 2 1 28.34 18.36 6.07 o -14 2 1 26.16 31.51 6.28 o -13 2 1 21.45 21.91 5.13 o -12 2 1 441.39 412.44 13.29 o -11 2 1 288.98 284.89 10.21 o -10 2 1 84.91 86.75 3.56 o -9 2 1 106.05 109.66 3.65 o -8 2 1 0.08 16.67 4.19 o -7 2 1 1154.24 1355.56 29.50 o -6 2 1 111.52 137.14 15.32 o -5 2 1 621.04 658.89 13.77 o -4 2 1 942.28 954.96 20.66 o -3 2 1 307.72 458.27 175.93 o -2 2 1 4496.32 4387.55 99.16 o -1 2 1 11803.00 11169.16 391.55 o 0 2 1 918.15 820.22 27.14 o 1 2 1 4398.73 4316.21 230.50 o 2 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947.36 113.85 o 7 3 1 8.80 4.84 1.32 o 8 3 1 2427.37 2408.82 42.39 o 9 3 1 0.01 21.84 5.56 o 10 3 1 180.71 445.46 99.58 o 11 3 1 125.25 151.00 13.69 o 12 3 1 902.25 879.27 59.71 o 13 3 1 25.05 93.51 7.81 o 14 3 1 232.37 356.38 30.98 o -15 4 1 65.03 73.74 9.75 o -14 4 1 1.03 23.33 8.79 o -13 4 1 53.92 66.91 137.43 o -12 4 1 128.42 153.73 7.70 o -11 4 1 43.06 95.92 15.29 o -10 4 1 87.17 182.49 43.96 o -9 4 1 2.59 10.53 2.95 o -8 4 1 163.95 253.04 22.22 o -7 4 1 5.31 7.96 1.29 o -6 4 1 159.61 128.35 5.14 o -5 4 1 312.54 324.90 9.79 o -4 4 1 40.27 100.60 37.04 o -3 4 1 0.48 48.85 37.97 o -2 4 1 630.08 675.41 56.08 o -1 4 1 790.96 806.97 22.03 o 0 4 1 132.09 194.35 88.08 o 1 4 1 784.14 800.27 52.77 o 2 4 1 622.76 575.17 11.72 o 3 4 1 758.70 683.09 12.45 o 4 4 1 97.99 122.20 13.08 o 5 4 1 4.26 29.75 8.03 o 6 4 1 17.50 16.78 1.66 o 7 4 1 456.56 483.80 11.00 o 8 4 1 60.15 56.89 2.63 o 9 4 1 966.31 933.89 18.15 o 10 4 1 523.93 454.65 10.78 o 11 4 1 217.99 223.90 12.90 o 12 4 1 1959.70 1930.56 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631.48 32.52 o -11 6 1 246.05 197.37 14.74 o -10 6 1 84.20 127.20 10.98 o -9 6 1 26.67 32.13 2.77 o -8 6 1 168.92 144.93 4.44 o -7 6 1 0.36 79.53 36.99 o -6 6 1 2734.35 2667.15 53.11 o -5 6 1 67.17 147.80 69.15 o -4 6 1 23.16 62.09 43.07 o -3 6 1 36.53 67.24 88.63 o -2 6 1 3158.14 3309.98 122.24 o -1 6 1 4764.43 4939.44 96.48 o 1 6 1 845.20 1011.05 92.15 o 2 6 1 858.86 803.60 16.78 o 3 6 1 513.85 450.39 8.80 o 4 6 1 637.56 635.32 11.45 o 5 6 1 139.66 388.68 155.26 o 6 6 1 626.18 617.59 13.45 o 7 6 1 12.65 34.49 5.37 o 8 6 1 53.41 45.37 2.78 o 9 6 1 231.03 233.80 6.91 o 10 6 1 0.35 37.15 15.58 o 11 6 1 3.99 127.16 43.43 o 12 6 1 17.47 52.09 14.06 o 13 6 1 90.29 112.23 9.72 o -14 7 1 25.23 26.84 9.09 o -13 7 1 17.53 13.30 12.92 o -12 7 1 55.28 48.27 4.61 o -11 7 1 1132.62 1120.43 37.16 o -10 7 1 25.40 27.67 3.08 o -9 7 1 491.34 535.20 20.30 o -8 7 1 1044.57 1114.85 26.00 o -7 7 1 3205.53 3296.43 75.21 o -6 7 1 1666.78 1645.44 39.60 o -5 7 1 585.00 641.49 163.43 o -4 7 1 34.12 80.14 144.58 o -3 7 1 1050.86 931.73 17.35 o -2 7 1 8.86 110.24 71.12 o -1 7 1 2902.18 2656.67 50.08 o 0 7 1 11.84 401.18 177.11 o 1 7 1 449.67 491.94 23.55 o 2 7 1 37.94 279.21 84.88 o 3 7 1 1420.60 1290.21 26.05 o 4 7 1 1538.80 1597.04 33.80 o 5 7 1 93.32 286.27 70.41 o 6 7 1 1401.90 1802.47 244.38 o 7 7 1 369.17 536.68 60.01 o 8 7 1 428.65 487.04 22.44 o 9 7 1 44.41 51.10 4.46 o 10 7 1 15.66 234.94 79.71 o 11 7 1 6.06 19.99 3.65 o 12 7 1 106.95 113.09 9.10 o 13 7 1 133.45 116.63 12.92 o -13 8 1 22.95 23.43 7.66 o -12 8 1 363.38 385.33 29.16 o -11 8 1 10.27 13.28 6.35 o -10 8 1 59.24 64.70 27.50 o -9 8 1 7.01 14.77 3.73 o -8 8 1 284.83 390.43 92.15 o -7 8 1 11.60 38.20 54.89 o -6 8 1 165.56 157.03 6.90 o -5 8 1 481.39 461.88 10.60 o -4 8 1 68.81 137.78 144.56 o -3 8 1 11.12 80.18 108.57 o -2 8 1 1162.70 1291.64 24.13 o -1 8 1 466.72 517.83 38.99 o 0 8 1 226.98 324.87 57.01 o 1 8 1 338.70 511.67 142.22 o 2 8 1 864.41 835.08 17.21 o 3 8 1 1253.63 1156.49 22.73 o 4 8 1 22.81 167.90 20.91 o 5 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