#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207339.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_2207339_Fobs loop_ _publ_author_name 'Khanum, S. A.' 'Mahendra, M.' 'Shashikanth, S.' 'Doreswamy, B. H.' 'Sridhar, M. A.' 'Shashidhara Prasad, J.' _publ_section_title ; (3-Chlorophenyl)(2-hydroxy-5-methylphenyl)methanone ; _journal_coeditor_code SJ6131 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3615 _journal_page_last o3617 _journal_volume 61 _journal_year 2005 _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 116.949 _cell_angle_gamma 90.000 _cell_length_a 10.4850 _cell_length_b 7.8230 _cell_length_c 16.2970 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file sj6131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ssk' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.91 _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 1 0 0 1941.11 1976.20 53.24 o 2 0 0 2078.70 2036.10 41.24 o 3 0 0 128.11 101.80 2.22 o 4 0 0 254.82 182.98 3.45 o 5 0 0 603.41 548.73 10.15 o 6 0 0 0.22 3.56 0.63 o 7 0 0 71.24 62.31 2.15 o 8 0 0 690.85 683.08 16.37 o 9 0 0 438.01 458.45 8.85 o 10 0 0 0.15 1.00 1.56 o 11 0 0 0.17 -1.33 1.04 o 1 1 0 5368.58 5609.62 161.92 o 2 1 0 515.94 443.33 5.97 o 3 1 0 4.07 5.18 0.31 o 4 1 0 4.79 5.38 0.64 o 5 1 0 2.16 1.85 0.58 o 6 1 0 164.36 147.06 2.26 o 7 1 0 399.19 377.25 4.83 o 8 1 0 3.91 4.71 1.61 o 9 1 0 5.94 4.35 0.80 o 10 1 0 3.83 3.27 0.82 o 11 1 0 3.83 4.47 0.88 o 1 2 0 4008.45 4160.49 68.21 o 2 2 0 4244.50 4340.96 63.68 o 3 2 0 100.47 80.96 3.59 o 4 2 0 1309.04 1250.47 23.27 o 5 2 0 865.25 862.95 11.81 o 6 2 0 0.80 0.43 0.40 o 7 2 0 144.21 136.88 7.45 o 8 2 0 6.38 6.24 2.10 o 9 2 0 0.73 -0.15 0.70 o 10 2 0 0.04 -0.76 0.68 o 1 3 0 64.30 71.43 1.37 o 2 3 0 67.54 59.53 0.92 o 3 3 0 532.41 491.65 7.36 o 4 3 0 54.74 53.80 1.05 o 5 3 0 0.25 1.40 0.57 o 6 3 0 339.05 343.80 8.57 o 7 3 0 197.91 208.88 3.56 o 8 3 0 110.77 114.95 2.26 o 9 3 0 0.25 1.17 0.58 o 10 3 0 7.70 9.15 0.88 o 1 4 0 250.90 247.86 7.76 o 2 4 0 302.76 288.50 4.47 o 3 4 0 160.98 171.44 2.57 o 4 4 0 1.61 1.10 0.30 o 5 4 0 143.36 139.61 2.01 o 6 4 0 290.80 268.97 5.99 o 7 4 0 208.16 236.10 6.48 o 8 4 0 7.55 11.80 0.77 o 9 4 0 1.77 3.14 0.68 o 10 4 0 8.55 9.82 0.95 o 2 5 0 0.39 1.85 0.21 o 3 5 0 97.17 91.00 1.38 o 4 5 0 149.23 140.65 2.50 o 5 5 0 282.76 304.82 4.72 o 6 5 0 52.09 50.45 1.31 o 7 5 0 68.97 63.01 1.40 o 8 5 0 4.11 3.98 1.66 o 9 5 0 6.40 3.68 0.69 o 3 6 0 89.89 98.44 2.86 o 4 6 0 10.67 9.34 1.06 o 5 6 0 73.96 81.59 3.36 o 6 6 0 15.00 13.93 0.60 o 7 6 0 9.43 7.47 0.56 o 8 6 0 19.87 18.63 0.84 o 4 7 0 5.23 6.62 0.31 o 5 7 0 0.15 0.02 0.18 o 6 7 0 13.56 11.55 0.49 o 7 7 0 0.53 0.41 0.28 o 5 8 0 0.29 0.30 0.21 o -11 1 1 2.55 2.85 1.00 o -10 1 1 20.59 21.73 1.26 o -9 1 1 21.25 22.10 1.09 o -8 1 1 3.27 3.71 0.75 o -7 1 1 232.24 222.23 3.15 o -6 1 1 584.48 503.79 21.10 o -5 1 1 484.55 431.74 9.91 o -4 1 1 274.21 217.56 4.68 o -3 1 1 2322.26 2229.74 24.89 o -2 1 1 3720.77 3995.87 75.71 o -1 1 1 454.26 410.28 11.01 o 1 1 1 21.09 28.39 0.46 o 2 1 1 6295.41 6609.48 77.31 o 3 1 1 1302.70 1095.33 13.33 o 4 1 1 47.84 34.53 0.86 o 5 1 1 83.16 70.53 2.95 o 6 1 1 56.29 48.52 1.21 o 7 1 1 482.26 473.45 8.53 o 8 1 1 0.21 -1.75 1.43 o 9 1 1 13.19 15.14 1.12 o 10 1 1 5.17 6.30 0.93 o -11 2 1 14.67 19.71 1.29 o -10 2 1 0.57 1.74 0.67 o -9 2 1 1.42 0.90 0.94 o -8 2 1 256.92 250.85 3.64 o -7 2 1 108.29 100.89 2.20 o -6 2 1 537.45 582.84 6.91 o -5 2 1 111.13 102.61 2.31 o -4 2 1 551.33 496.37 18.33 o -3 2 1 97.80 94.20 1.27 o -2 2 1 151.44 135.00 1.62 o -1 2 1 323.73 319.98 4.06 o 0 2 1 0.04 0.26 0.05 o 1 2 1 16360.71 22741.39 527.63 o 2 2 1 4226.08 4403.55 50.68 o 3 2 1 31.09 31.50 0.74 o 4 2 1 27.37 32.48 1.57 o 5 2 1 36.00 35.40 1.09 o 6 2 1 263.23 245.28 3.45 o 7 2 1 45.87 41.82 2.07 o 8 2 1 0.27 1.66 0.70 o 9 2 1 18.90 17.38 1.02 o 10 2 1 7.50 6.30 1.71 o -10 3 1 0.98 0.00 0.62 o -9 3 1 5.55 4.74 0.77 o -8 3 1 0.15 1.37 1.22 o -7 3 1 34.77 36.62 2.70 o -6 3 1 3.20 2.43 0.41 o -5 3 1 226.51 227.40 3.54 o -4 3 1 222.74 251.63 3.39 o -3 3 1 806.55 715.85 11.01 o -2 3 1 784.17 694.13 20.70 o -1 3 1 199.98 236.88 6.78 o 0 3 1 39.84 27.39 2.51 o 1 3 1 34.79 23.37 0.45 o 2 3 1 42.66 27.66 0.64 o 3 3 1 1163.45 1065.32 14.17 o 4 3 1 192.30 185.62 3.24 o 5 3 1 11.21 11.28 0.61 o 6 3 1 498.00 502.65 6.21 o 7 3 1 83.93 77.59 1.81 o 8 3 1 20.45 19.74 1.32 o 9 3 1 0.11 -0.77 0.55 o 10 3 1 0.17 0.82 0.77 o -10 4 1 4.27 3.65 0.72 o -9 4 1 4.07 5.92 1.20 o -8 4 1 7.48 7.37 1.06 o -7 4 1 24.06 20.77 0.88 o -6 4 1 1.18 -0.20 0.41 o -5 4 1 11.53 8.59 0.47 o -4 4 1 58.02 59.12 1.06 o -3 4 1 832.73 895.66 13.58 o -2 4 1 2.15 1.91 0.14 o -1 4 1 1.21 1.64 0.17 o 1 4 1 14.64 14.81 0.73 o 2 4 1 496.95 530.37 9.55 o 3 4 1 192.82 199.73 3.23 o 4 4 1 11.62 9.29 0.94 o 5 4 1 287.73 277.93 3.57 o 6 4 1 21.48 20.10 2.16 o 7 4 1 1.21 1.37 0.80 o 8 4 1 5.28 4.60 0.73 o 9 4 1 0.07 0.28 1.13 o -9 5 1 0.79 0.63 0.54 o -8 5 1 8.20 9.69 1.04 o -7 5 1 3.10 1.95 0.44 o -6 5 1 175.49 191.29 5.61 o -5 5 1 46.07 42.61 2.06 o -4 5 1 31.47 29.51 0.70 o -3 5 1 110.37 127.32 2.38 o -2 5 1 0.93 0.52 0.05 o 1 5 1 54.56 45.67 2.78 o 2 5 1 12.70 10.09 0.33 o 3 5 1 0.15 0.30 0.19 o 4 5 1 0.21 1.25 0.32 o 5 5 1 142.78 161.58 3.01 o 6 5 1 6.91 5.07 0.58 o 7 5 1 1.17 2.15 0.71 o 8 5 1 3.35 1.61 0.47 o 9 5 1 2.26 2.01 0.69 o -8 6 1 0.29 0.86 0.39 o -7 6 1 1.09 1.19 0.59 o -6 6 1 0.86 0.54 0.28 o -5 6 1 131.24 127.28 1.96 o -4 6 1 26.16 26.22 1.42 o -3 6 1 5.95 5.04 0.19 o 2 6 1 2.93 5.78 0.19 o 3 6 1 7.62 10.67 1.07 o 4 6 1 48.05 49.60 1.05 o 5 6 1 19.92 22.63 0.79 o 6 6 1 0.01 0.52 0.37 o 7 6 1 0.62 0.87 0.46 o 8 6 1 6.23 4.44 0.93 o -7 7 1 2.73 2.08 0.32 o -6 7 1 3.65 1.69 0.27 o -5 7 1 64.06 64.87 1.20 o -4 7 1 7.43 7.68 0.30 o -3 7 1 21.85 13.86 1.31 o 3 7 1 38.89 40.84 1.25 o 4 7 1 5.39 4.63 0.21 o 5 7 1 0.04 0.01 0.20 o 6 7 1 0.17 0.38 0.30 o 7 7 1 13.80 14.67 1.14 o -5 8 1 5.45 3.50 0.36 o -11 0 2 14.03 12.90 1.45 o -10 0 2 5.21 5.51 1.05 o -9 0 2 14.98 10.14 1.14 o -8 0 2 1.32 0.29 0.74 o -7 0 2 130.67 116.25 2.74 o -6 0 2 43.35 38.99 1.31 o -5 0 2 6729.28 7867.82 119.24 o -4 0 2 276.44 287.36 4.63 o -3 0 2 6062.02 6705.60 100.50 o 0 0 2 3489.17 0.08 0.47 o 1 0 2 4031.11 4713.15 70.43 o 2 0 2 0.09 1.31 0.44 o 3 0 2 1567.34 1399.47 22.33 o 4 0 2 1031.46 902.59 16.06 o 5 0 2 110.41 105.44 2.61 o 6 0 2 295.04 304.18 5.83 o 7 0 2 746.55 771.18 12.75 o 8 0 2 12.19 11.20 1.55 o 9 0 2 0.22 0.04 1.12 o 10 0 2 0.13 -0.71 0.99 o -11 1 2 0.01 1.06 1.60 o -10 1 2 0.00 0.76 0.62 o -9 1 2 0.05 0.51 1.69 o -8 1 2 71.71 66.99 1.57 o -7 1 2 75.23 76.55 1.52 o -6 1 2 7.62 12.65 0.72 o -5 1 2 22.02 20.75 0.63 o -4 1 2 748.29 836.74 36.27 o -3 1 2 285.47 284.69 3.41 o -2 1 2 575.39 526.57 5.78 o -1 1 2 64.01 59.16 0.71 o 0 1 2 1555.72 1748.40 21.32 o 1 1 2 1535.11 1584.19 66.32 o 2 1 2 0.48 0.57 0.26 o 3 1 2 275.35 258.72 3.88 o 4 1 2 51.37 50.34 1.08 o 5 1 2 2.02 1.07 0.43 o 6 1 2 5.10 3.78 0.91 o 7 1 2 390.85 393.14 5.18 o 8 1 2 604.37 616.72 17.32 o 9 1 2 54.63 56.46 1.77 o 10 1 2 16.23 16.23 1.17 o -11 2 2 2.33 5.79 2.37 o -10 2 2 0.65 0.48 0.78 o -9 2 2 255.15 278.91 6.17 o -8 2 2 220.97 238.84 4.17 o -7 2 2 313.51 346.18 6.52 o -6 2 2 151.26 147.33 2.58 o -5 2 2 228.74 248.76 3.14 o -4 2 2 1050.68 991.49 26.40 o -3 2 2 159.42 136.58 3.85 o -2 2 2 419.76 389.28 4.99 o -1 2 2 2623.30 2752.23 73.84 o 1 2 2 5.23 7.14 0.29 o 2 2 2 2892.30 3110.28 45.51 o 3 2 2 10.41 6.86 0.48 o 4 2 2 16.30 12.80 1.14 o 5 2 2 102.83 101.31 2.02 o 6 2 2 130.34 121.34 5.02 o 7 2 2 154.71 156.98 3.02 o 8 2 2 100.51 103.76 2.52 o 9 2 2 60.18 74.10 3.70 o 10 2 2 2.52 3.63 1.27 o -11 3 2 2.33 4.28 0.94 o -10 3 2 0.20 -0.09 0.68 o -9 3 2 18.79 14.02 0.93 o -8 3 2 2.41 3.99 0.72 o -7 3 2 112.22 102.02 1.82 o -6 3 2 124.84 127.61 1.96 o -5 3 2 208.27 216.40 4.78 o -4 3 2 37.52 38.45 1.20 o -3 3 2 64.62 54.75 1.78 o -2 3 2 174.08 168.46 3.03 o -1 3 2 1814.53 2094.07 31.28 o 0 3 2 36.55 51.48 1.85 o 1 3 2 251.79 278.03 4.33 o 2 3 2 40.13 62.19 0.98 o 3 3 2 1277.47 1366.97 14.83 o 4 3 2 146.63 143.46 2.08 o 5 3 2 119.29 115.75 2.60 o 6 3 2 39.30 43.58 1.44 o 7 3 2 254.76 254.54 3.76 o 8 3 2 2.45 1.94 0.59 o 9 3 2 3.44 3.23 1.22 o -10 4 2 0.08 0.92 0.59 o -9 4 2 3.32 3.98 0.88 o -8 4 2 17.03 21.30 2.56 o -7 4 2 194.31 189.26 7.42 o -6 4 2 24.24 27.72 0.82 o -5 4 2 169.82 182.58 3.80 o -4 4 2 370.13 369.65 4.43 o -3 4 2 131.90 136.86 1.81 o -2 4 2 41.51 35.89 0.79 o -1 4 2 5.13 5.17 0.17 o 0 4 2 121.42 143.41 7.35 o 1 4 2 1196.75 1429.36 24.62 o 2 4 2 1771.60 2026.94 73.31 o 3 4 2 162.66 148.40 3.43 o 4 4 2 244.46 271.82 3.65 o 5 4 2 189.31 205.63 3.02 o 6 4 2 20.22 21.82 1.15 o 7 4 2 8.27 8.17 1.10 o 8 4 2 0.75 -0.44 0.67 o 9 4 2 0.15 -0.05 1.17 o -9 5 2 31.83 28.69 1.55 o -8 5 2 18.16 17.16 0.96 o -7 5 2 20.46 24.60 1.09 o -6 5 2 128.41 130.80 2.36 o -5 5 2 3.80 3.84 0.35 o -4 5 2 3.87 2.82 0.24 o -3 5 2 110.71 105.13 1.57 o -2 5 2 198.46 204.03 8.68 o 1 5 2 107.38 117.44 2.66 o 2 5 2 222.03 234.00 7.18 o 3 5 2 69.02 57.86 1.15 o 4 5 2 13.21 9.55 0.47 o 5 5 2 13.80 14.94 0.66 o 6 5 2 30.04 30.98 0.95 o 7 5 2 10.35 9.59 0.67 o 8 5 2 0.23 0.23 0.47 o -9 6 2 0.60 -0.47 0.44 o -8 6 2 27.96 28.75 1.14 o -7 6 2 15.26 17.66 1.71 o -6 6 2 15.05 13.68 0.58 o -5 6 2 4.16 4.98 0.87 o -4 6 2 8.48 10.65 0.44 o -3 6 2 7.51 8.60 0.80 o 2 6 2 57.19 52.10 1.17 o 3 6 2 71.01 84.27 1.43 o 4 6 2 30.12 24.59 0.78 o 5 6 2 2.65 4.58 0.39 o 6 6 2 34.80 34.90 1.12 o 7 6 2 8.79 10.33 0.66 o -7 7 2 11.14 8.57 0.50 o -6 7 2 5.31 4.58 0.37 o -5 7 2 33.57 34.95 2.50 o -4 7 2 70.86 55.50 1.44 o -3 7 2 6.83 4.59 0.55 o 3 7 2 5.06 4.29 0.19 o 4 7 2 0.01 0.58 0.21 o 5 7 2 0.02 0.16 0.32 o 6 7 2 9.59 9.10 0.57 o -6 8 2 0.05 1.15 0.44 o -11 1 3 46.04 52.64 2.72 o -10 1 3 0.38 1.25 0.75 o -9 1 3 39.13 34.68 1.19 o -8 1 3 22.76 18.35 1.11 o -7 1 3 27.50 23.40 0.79 o -6 1 3 494.12 399.78 6.09 o -5 1 3 1041.68 1003.54 33.38 o -4 1 3 259.48 275.72 3.36 o -3 1 3 2487.95 2564.29 27.62 o -2 1 3 682.82 597.58 6.50 o -1 1 3 42.28 42.48 0.54 o 0 1 3 6561.14 8673.07 209.94 o 1 1 3 49.80 62.97 1.04 o 2 1 3 1266.67 1145.68 42.71 o 3 1 3 632.00 546.20 6.37 o 4 1 3 806.34 822.50 18.06 o 5 1 3 6.45 8.50 1.61 o 6 1 3 155.83 143.40 3.42 o 7 1 3 0.45 1.92 0.85 o 8 1 3 23.48 28.85 2.35 o 9 1 3 71.53 80.68 2.22 o 10 1 3 13.00 15.24 1.52 o -11 2 3 14.31 17.74 4.51 o -10 2 3 7.69 6.41 1.91 o -9 2 3 10.00 10.27 1.33 o -8 2 3 0.99 1.31 0.61 o -7 2 3 34.60 36.92 1.03 o -6 2 3 499.14 478.89 5.53 o -5 2 3 153.29 113.80 2.72 o -4 2 3 738.74 706.01 16.76 o -3 2 3 51.50 46.75 0.68 o -2 2 3 1104.93 1138.65 14.96 o -1 2 3 4751.47 5671.52 134.92 o 0 2 3 1323.17 1380.58 15.58 o 1 2 3 166.62 144.85 2.70 o 2 2 3 164.80 173.96 7.82 o 3 2 3 87.52 96.51 1.83 o 4 2 3 34.31 33.10 0.89 o 5 2 3 93.77 86.81 1.68 o 6 2 3 0.00 1.16 0.90 o 7 2 3 87.68 90.96 2.04 o 8 2 3 23.63 26.96 2.13 o 9 2 3 10.11 8.75 1.05 o -11 3 3 6.13 7.16 2.67 o -10 3 3 71.96 74.52 2.05 o -9 3 3 0.52 0.59 1.45 o -8 3 3 48.45 49.04 1.45 o -7 3 3 253.13 254.93 3.52 o -6 3 3 173.23 161.56 2.33 o -5 3 3 323.84 277.78 3.37 o -4 3 3 86.19 72.05 1.60 o -3 3 3 156.76 126.99 1.85 o -2 3 3 1422.71 1476.94 65.24 o -1 3 3 587.47 549.12 8.98 o 0 3 3 222.19 266.34 6.96 o 1 3 3 500.18 536.90 7.69 o 2 3 3 141.92 109.39 2.41 o 3 3 3 276.38 252.10 3.67 o 4 3 3 10.26 7.68 0.50 o 5 3 3 37.83 35.40 1.03 o 6 3 3 28.17 31.49 1.08 o 7 3 3 52.30 62.54 1.88 o 8 3 3 1.86 0.12 1.31 o 9 3 3 29.02 27.28 1.34 o -10 4 3 0.25 0.30 0.78 o -9 4 3 91.62 92.90 3.23 o -8 4 3 171.10 179.38 3.27 o -7 4 3 1.94 4.16 0.80 o -6 4 3 34.53 33.08 0.84 o -5 4 3 20.74 16.37 0.51 o -4 4 3 0.95 3.14 0.25 o -3 4 3 91.28 90.99 1.68 o -2 4 3 69.25 74.70 1.37 o -1 4 3 749.47 740.47 23.69 o 0 4 3 602.38 623.34 33.00 o 1 4 3 1539.81 1685.00 62.16 o 2 4 3 736.13 795.73 9.84 o 3 4 3 121.78 115.22 2.02 o 4 4 3 0.02 0.84 0.33 o 5 4 3 3.97 4.31 0.50 o 6 4 3 29.63 27.38 0.97 o 7 4 3 35.43 36.40 1.21 o 8 4 3 4.27 3.95 0.65 o 9 4 3 4.17 4.24 0.80 o -10 5 3 0.09 0.29 0.60 o -9 5 3 10.98 13.51 0.99 o -8 5 3 2.69 2.49 0.58 o -7 5 3 1.64 0.81 0.41 o -6 5 3 9.75 9.79 0.49 o -5 5 3 41.62 48.98 1.20 o -4 5 3 41.11 45.03 1.06 o -3 5 3 134.11 147.04 4.19 o -2 5 3 69.23 78.88 2.25 o -1 5 3 276.05 265.44 12.30 o 0 5 3 41.58 55.27 2.69 o 1 5 3 239.87 265.49 3.86 o 2 5 3 31.55 40.21 1.01 o 3 5 3 270.56 287.37 6.11 o 4 5 3 0.06 0.14 0.30 o 5 5 3 1.56 2.81 1.16 o 6 5 3 0.26 0.28 0.46 o 7 5 3 28.99 32.53 1.16 o 8 5 3 0.01 0.58 0.52 o -9 6 3 0.36 -0.22 0.40 o -8 6 3 5.09 6.34 1.37 o -7 6 3 4.69 4.93 0.46 o -6 6 3 209.31 193.18 3.02 o -5 6 3 61.87 69.36 2.19 o -4 6 3 247.91 243.86 3.70 o -3 6 3 213.72 219.99 5.47 o -2 6 3 10.28 12.62 0.68 o 1 6 3 0.51 0.56 0.11 o 2 6 3 65.32 51.31 1.10 o 3 6 3 155.99 171.81 9.39 o 4 6 3 14.26 9.63 0.46 o 5 6 3 112.18 114.42 2.44 o 6 6 3 13.95 9.49 0.63 o 7 6 3 0.14 0.90 0.60 o -8 7 3 2.41 2.26 0.38 o -7 7 3 0.53 0.63 0.36 o -6 7 3 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