#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224568.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_2224568_Fobs loop_ _publ_author_name 'Khan, F. Nawaz' 'Mohana Roopan, S' 'Hathwar, Venkatesha R.' 'Ng, Seik Weng' _publ_section_title ; 2-Chloro-3-hydroxymethyl-7,8-dimethylquinoline ; _journal_coeditor_code BT5139 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o200 _journal_volume 66 _journal_year 2010 _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 113.297 _cell_angle_gamma 90.000 _cell_length_a 17.4492 _cell_length_b 4.6271 _cell_length_c 14.3773 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt5139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.43 _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 3 0 0 44.09 44.65 2.07 o 4 0 0 3531.91 3351.32 21.16 o 5 0 0 298.52 286.15 4.03 o 6 0 0 127.69 131.66 3.72 o 7 0 0 51.37 57.23 3.24 o 8 0 0 1610.30 1762.59 23.48 o 9 0 0 87.23 97.22 7.83 o 10 0 0 1856.48 1953.03 33.46 o 11 0 0 6.55 10.43 4.38 o 12 0 0 403.24 376.27 16.71 o 13 0 0 275.56 359.49 70.90 o 14 0 0 3.46 4.40 2.33 o 15 0 0 1.20 4.57 2.38 o 16 0 0 109.93 129.64 9.76 o 17 0 0 191.52 207.32 15.89 o 18 0 0 75.84 76.03 10.41 o 19 0 0 92.41 99.25 9.22 o 1 1 0 42.25 29.71 0.85 o 2 1 0 0.65 1.99 0.41 o 3 1 0 22628.18 21803.83 137.51 o 4 1 0 2473.91 2524.28 10.17 o 5 1 0 1559.98 1684.19 12.21 o 6 1 0 60.66 83.44 2.53 o 7 1 0 302.48 370.40 6.35 o 8 1 0 30.10 30.80 1.89 o 9 1 0 544.56 517.44 8.43 o 10 1 0 218.74 220.80 4.99 o 11 1 0 256.50 259.42 9.44 o 12 1 0 48.67 49.51 4.48 o 13 1 0 470.07 453.25 12.77 o 14 1 0 155.48 158.48 8.04 o 15 1 0 73.38 73.50 6.08 o 16 1 0 6.95 4.03 5.34 o 17 1 0 25.92 22.21 7.10 o 18 1 0 2.56 -0.46 4.73 o 0 2 0 188.80 199.08 9.80 o 1 2 0 318.05 320.73 4.26 o 2 2 0 255.77 256.45 3.10 o 3 2 0 474.46 508.29 5.08 o 4 2 0 2209.58 2422.86 16.86 o 5 2 0 304.17 302.33 6.11 o 6 2 0 1696.53 1762.11 17.08 o 7 2 0 666.62 700.80 5.83 o 8 2 0 102.00 103.58 3.30 o 9 2 0 18.03 22.00 1.81 o 10 2 0 48.31 48.62 2.08 o 11 2 0 123.21 126.85 4.07 o 12 2 0 52.01 48.91 13.67 o 13 2 0 35.69 33.67 5.50 o 14 2 0 10.54 13.02 3.66 o 15 2 0 18.74 22.46 4.20 o 16 2 0 24.37 24.38 4.68 o 17 2 0 0.07 3.96 3.89 o 1 3 0 273.10 283.93 5.46 o 2 3 0 71.34 71.36 2.82 o 3 3 0 36.08 35.17 1.47 o 4 3 0 32.40 28.53 1.07 o 5 3 0 340.01 348.72 4.97 o 6 3 0 226.76 221.24 5.08 o 7 3 0 719.89 723.42 6.88 o 8 3 0 1104.78 1051.06 11.20 o 9 3 0 432.39 442.98 15.32 o 10 3 0 751.19 735.24 17.39 o 11 3 0 1.45 1.19 3.43 o 12 3 0 0.74 4.51 3.69 o 13 3 0 27.03 26.71 4.32 o 14 3 0 14.95 15.93 4.34 o 15 3 0 1.63 7.29 4.60 o 0 4 0 76.71 85.47 4.27 o 1 4 0 93.19 90.03 3.08 o 2 4 0 11.68 13.06 1.94 o 3 4 0 13.38 9.92 2.08 o 4 4 0 264.22 274.71 6.91 o 5 4 0 77.18 84.86 5.87 o 6 4 0 5.17 4.79 3.15 o 7 4 0 72.31 73.38 5.89 o 8 4 0 95.92 120.06 7.76 o 9 4 0 32.27 46.51 8.24 o 10 4 0 19.62 9.29 3.89 o 11 4 0 195.68 179.15 9.89 o 12 4 0 79.21 88.29 7.40 o 13 4 0 118.05 110.68 9.65 o 1 5 0 10.89 16.52 3.25 o 2 5 0 0.56 -1.86 3.32 o 3 5 0 0.42 -0.71 4.93 o 4 5 0 115.50 115.89 10.85 o 5 5 0 28.83 33.83 7.25 o 6 5 0 0.95 -2.52 7.00 o 7 5 0 13.34 16.72 7.17 o -19 1 1 38.06 37.48 8.13 o -18 1 1 7.45 3.29 3.06 o -17 1 1 3.68 3.80 2.77 o -16 1 1 49.43 50.15 4.85 o -15 1 1 127.83 128.13 6.77 o -14 1 1 5.91 3.34 2.74 o -13 1 1 3.41 2.70 2.62 o -12 1 1 60.49 65.21 4.91 o -11 1 1 118.60 115.56 3.98 o -10 1 1 78.64 86.49 3.34 o -9 1 1 57.85 57.36 2.56 o -8 1 1 10.84 13.80 1.44 o -7 1 1 277.88 238.17 4.03 o -6 1 1 130.06 142.71 5.31 o -5 1 1 111.28 107.02 1.56 o -4 1 1 5381.10 5509.22 23.86 o -3 1 1 4821.72 4756.07 15.78 o -2 1 1 10004.13 9498.85 70.95 o -1 1 1 69.25 72.60 1.27 o 0 1 1 241.75 217.78 2.22 o 1 1 1 495.36 463.34 3.06 o 2 1 1 11366.55 11136.71 31.60 o 3 1 1 216.30 227.18 3.14 o 4 1 1 3668.74 3600.09 12.41 o 5 1 1 1360.83 1385.05 7.79 o 6 1 1 2484.64 2741.71 12.20 o 7 1 1 517.77 540.47 8.68 o 8 1 1 437.57 482.98 8.81 o 9 1 1 163.77 149.31 6.53 o 10 1 1 373.95 376.72 12.41 o 11 1 1 1.44 0.57 2.34 o 12 1 1 296.65 318.85 9.54 o 13 1 1 25.57 24.19 4.16 o 14 1 1 1.18 -0.15 5.29 o 15 1 1 122.79 134.06 12.70 o 16 1 1 0.14 5.20 5.39 o 17 1 1 59.73 55.52 9.74 o 18 1 1 65.99 75.39 10.56 o -18 2 1 21.58 21.86 5.05 o -17 2 1 0.16 1.00 4.36 o -16 2 1 56.08 59.46 6.29 o -15 2 1 1.04 -1.72 3.63 o -14 2 1 74.15 86.62 8.90 o -13 2 1 123.22 135.27 8.21 o -12 2 1 130.00 132.04 9.67 o -11 2 1 1.03 0.81 1.52 o -10 2 1 178.66 167.78 4.09 o -9 2 1 229.09 218.58 5.80 o -8 2 1 246.36 236.49 3.51 o -7 2 1 1247.74 1256.65 12.34 o -6 2 1 3095.99 3052.35 24.85 o -5 2 1 2667.71 2669.53 19.73 o -4 2 1 1.45 7.17 0.77 o -3 2 1 0.46 1.24 0.53 o -2 2 1 1814.91 1732.82 21.76 o -1 2 1 694.09 671.76 6.65 o 0 2 1 294.55 294.06 5.68 o 1 2 1 240.51 265.17 3.85 o 2 2 1 747.67 762.66 8.42 o 3 2 1 2029.36 1998.49 10.04 o 4 2 1 741.51 842.67 6.90 o 5 2 1 938.81 901.39 8.07 o 6 2 1 25.60 36.61 1.90 o 7 2 1 2044.67 2032.06 16.66 o 8 2 1 245.52 257.72 4.47 o 9 2 1 48.62 42.90 2.41 o 10 2 1 51.97 46.02 2.30 o 11 2 1 209.67 211.72 9.41 o 12 2 1 364.12 364.48 12.63 o 13 2 1 45.02 41.50 5.80 o 14 2 1 65.60 59.63 8.66 o 15 2 1 385.72 390.02 25.07 o 16 2 1 30.13 49.25 6.72 o 17 2 1 6.61 4.39 4.34 o -16 3 1 10.04 19.88 4.28 o -15 3 1 27.80 21.01 4.66 o -14 3 1 11.28 15.99 3.68 o -13 3 1 0.00 -1.05 3.42 o -12 3 1 3.78 6.77 3.57 o -11 3 1 205.36 216.07 9.60 o -10 3 1 413.04 386.11 12.33 o -9 3 1 431.66 419.37 22.10 o -8 3 1 429.29 409.71 14.07 o -7 3 1 3.02 3.76 1.01 o -6 3 1 30.45 31.48 1.69 o -5 3 1 148.84 146.55 3.18 o -4 3 1 75.03 77.05 1.78 o -3 3 1 337.80 339.20 5.42 o -2 3 1 136.46 133.30 3.80 o -1 3 1 183.16 187.84 4.90 o 0 3 1 180.91 184.16 3.92 o 1 3 1 18.96 29.88 2.12 o 2 3 1 43.10 37.37 1.45 o 3 3 1 2.83 1.58 0.84 o 4 3 1 27.52 24.31 1.08 o 5 3 1 15.88 16.32 1.14 o 6 3 1 85.63 78.25 2.98 o 7 3 1 118.42 105.91 4.75 o 8 3 1 31.00 27.86 2.71 o 9 3 1 10.93 10.79 3.55 o 10 3 1 190.29 183.12 8.40 o 11 3 1 13.73 9.42 3.87 o 12 3 1 37.13 37.80 4.97 o 13 3 1 7.25 6.22 4.19 o 14 3 1 16.04 25.73 5.11 o 15 3 1 0.86 1.11 4.73 o -13 4 1 44.53 47.80 6.05 o -12 4 1 195.25 175.02 13.53 o -11 4 1 21.05 18.22 4.11 o -10 4 1 74.21 66.89 6.07 o -9 4 1 6.91 7.05 3.23 o -8 4 1 15.19 12.92 3.14 o -7 4 1 1.02 -0.11 2.92 o -6 4 1 0.71 0.12 2.81 o -5 4 1 13.64 14.41 3.37 o -4 4 1 56.81 56.62 3.20 o -3 4 1 0.01 1.22 1.87 o -2 4 1 87.34 85.17 4.07 o -1 4 1 3.67 4.10 1.37 o 0 4 1 34.78 38.84 2.32 o 1 4 1 2.73 1.75 1.49 o 2 4 1 0.45 -0.95 1.61 o 3 4 1 0.00 0.26 1.83 o 4 4 1 0.01 2.12 1.94 o 5 4 1 18.29 24.44 5.01 o 6 4 1 99.82 97.26 6.88 o 7 4 1 16.29 12.91 3.73 o 8 4 1 77.33 60.13 5.76 o 9 4 1 5.51 8.97 3.76 o 10 4 1 37.70 34.02 4.88 o 11 4 1 23.42 25.02 4.80 o 12 4 1 129.94 122.66 15.99 o -8 5 1 1.72 2.76 7.27 o -7 5 1 58.67 56.82 8.30 o -6 5 1 2.09 2.79 6.59 o -5 5 1 46.80 43.87 6.88 o -4 5 1 0.10 -6.18 4.66 o -3 5 1 1.47 2.27 3.01 o -2 5 1 3.78 0.01 3.19 o -1 5 1 0.26 -0.74 4.03 o 0 5 1 6.35 7.25 2.95 o 1 5 1 9.92 7.54 3.96 o 2 5 1 25.43 25.13 7.19 o 3 5 1 5.19 6.49 6.86 o 4 5 1 52.69 48.64 6.46 o 5 5 1 25.47 17.79 6.53 o 6 5 1 8.61 19.46 6.48 o 7 5 1 1.65 3.82 11.18 o -19 0 2 123.23 140.08 9.17 o -18 0 2 37.98 43.86 12.96 o -17 0 2 13.09 20.09 8.98 o -16 0 2 54.76 48.58 9.74 o -15 0 2 111.99 110.36 12.06 o -14 0 2 25.99 19.80 7.80 o -13 0 2 7.89 10.06 4.00 o -12 0 2 254.61 258.27 6.27 o -11 0 2 731.74 678.00 10.61 o -10 0 2 670.70 643.67 10.07 o -9 0 2 382.38 373.63 8.96 o -8 0 2 862.06 829.24 14.70 o -7 0 2 1370.22 1282.75 19.82 o -6 0 2 3969.52 3899.89 44.44 o -5 0 2 2070.73 2051.26 12.76 o -4 0 2 2979.25 2951.96 20.93 o -3 0 2 17.78 17.63 0.98 o -2 0 2 5437.64 5413.12 35.32 o 0 0 2 7933.06 7728.24 24.28 o 1 0 2 2974.81 2865.25 9.59 o 2 0 2 2768.34 2685.04 24.50 o 3 0 2 3985.70 3885.13 28.64 o 4 0 2 629.71 607.54 13.37 o 5 0 2 849.15 848.23 11.70 o 6 0 2 1068.81 1008.91 12.25 o 7 0 2 1452.52 1478.04 18.62 o 8 0 2 2078.81 2297.52 24.44 o 9 0 2 400.97 422.62 7.43 o 10 0 2 1796.34 1860.72 16.49 o 11 0 2 14.65 12.66 1.79 o 12 0 2 5.47 5.16 1.56 o 13 0 2 137.45 149.01 5.45 o 14 0 2 31.81 23.50 6.27 o 15 0 2 154.33 151.96 12.96 o 16 0 2 6.25 4.49 6.13 o 17 0 2 9.84 12.23 6.28 o -19 1 2 49.00 45.72 8.36 o -18 1 2 0.06 0.87 3.02 o -17 1 2 1.16 0.86 2.87 o -16 1 2 54.60 50.66 4.12 o -15 1 2 5.08 3.96 2.92 o -14 1 2 101.14 98.19 5.06 o -13 1 2 0.51 1.71 2.01 o -12 1 2 77.48 69.48 3.01 o -11 1 2 17.20 17.73 1.59 o -10 1 2 307.44 298.94 4.99 o -9 1 2 846.83 814.29 11.76 o -8 1 2 1458.78 1454.24 10.72 o -7 1 2 1401.48 1305.58 13.04 o -6 1 2 500.99 529.21 6.91 o -5 1 2 44.32 51.45 1.29 o -4 1 2 1447.72 1451.04 13.49 o -3 1 2 5399.41 5455.48 34.31 o -2 1 2 44.06 52.26 0.81 o -1 1 2 1.96 1.29 0.35 o 0 1 2 637.17 610.15 3.58 o 1 1 2 2508.86 2493.20 8.22 o 2 1 2 1003.88 1018.37 5.59 o 3 1 2 17.45 15.16 0.80 o 4 1 2 2458.95 2439.37 18.84 o 5 1 2 2817.27 2989.95 18.16 o 6 1 2 4.59 10.45 1.07 o 7 1 2 604.93 604.24 7.05 o 8 1 2 52.83 45.85 3.92 o 9 1 2 21.45 17.46 2.56 o 10 1 2 0.03 -0.52 1.26 o 11 1 2 83.98 78.86 4.11 o 12 1 2 142.69 140.45 9.16 o 13 1 2 220.60 232.57 12.32 o 14 1 2 18.55 18.65 3.40 o 15 1 2 0.67 -1.37 4.05 o 16 1 2 170.00 166.24 18.92 o 17 1 2 22.78 24.35 7.44 o -18 2 2 0.21 0.77 4.51 o -17 2 2 4.30 3.90 3.91 o -16 2 2 39.15 38.80 5.17 o -15 2 2 35.31 47.90 7.17 o -14 2 2 34.85 41.83 3.73 o -13 2 2 1.61 1.89 2.30 o -12 2 2 1.28 0.80 2.04 o -11 2 2 230.34 216.84 3.94 o -10 2 2 15.43 13.96 1.27 o -9 2 2 26.40 24.50 2.22 o -8 2 2 196.48 195.06 7.40 o -7 2 2 775.02 819.80 11.07 o -6 2 2 1408.70 1474.22 13.42 o -5 2 2 59.14 58.66 1.91 o -4 2 2 104.57 107.34 2.18 o -3 2 2 344.62 347.69 3.20 o -2 2 2 309.27 294.59 3.23 o -1 2 2 239.45 258.20 2.71 o 0 2 2 108.59 114.59 2.93 o 1 2 2 599.75 626.45 5.20 o 2 2 2 198.24 249.10 3.02 o 3 2 2 537.82 608.39 7.45 o 4 2 2 855.08 927.32 7.03 o 5 2 2 92.96 94.67 3.25 o 6 2 2 116.90 127.17 3.41 o 7 2 2 4.49 4.93 1.15 o 8 2 2 108.36 106.32 3.28 o 9 2 2 5.19 10.28 1.88 o 10 2 2 12.55 14.81 2.54 o 11 2 2 12.81 13.44 3.61 o 12 2 2 7.52 8.71 3.63 o 13 2 2 144.57 138.61 9.89 o 14 2 2 9.81 11.15 4.33 o 15 2 2 27.31 26.77 5.43 o 16 2 2 22.50 19.01 4.98 o -16 3 2 6.77 8.71 4.06 o -15 3 2 0.46 3.67 3.59 o -14 3 2 0.58 1.63 3.37 o -13 3 2 33.52 39.11 4.55 o -12 3 2 83.11 86.62 6.37 o -11 3 2 6.69 13.45 3.34 o -10 3 2 159.02 149.51 7.70 o -9 3 2 12.92 20.44 3.73 o -8 3 2 0.43 2.95 2.79 o -7 3 2 5.90 5.51 1.24 o -6 3 2 45.39 43.96 1.92 o -5 3 2 412.55 388.87 4.85 o -4 3 2 153.83 144.65 4.40 o -3 3 2 26.64 22.29 1.05 o -2 3 2 0.04 0.75 1.09 o -1 3 2 109.84 100.94 3.19 o 0 3 2 1702.94 1704.60 16.23 o 1 3 2 416.95 426.64 5.28 o 2 3 2 1.87 2.47 1.08 o 3 3 2 1.81 1.56 0.60 o 4 3 2 0.73 1.77 0.74 o 5 3 2 0.14 0.96 1.09 o 6 3 2 0.48 2.68 1.30 o 7 3 2 7.76 7.24 1.70 o 8 3 2 36.33 30.71 2.83 o 9 3 2 198.95 212.69 10.46 o 10 3 2 152.97 124.64 6.86 o 11 3 2 12.96 19.11 4.66 o 12 3 2 117.87 118.51 10.60 o 13 3 2 24.23 20.79 6.10 o 14 3 2 2.42 3.71 3.95 o -13 4 2 199.12 172.53 9.75 o -12 4 2 19.01 26.39 4.40 o -11 4 2 103.19 92.54 10.20 o -10 4 2 65.08 72.85 9.40 o -9 4 2 49.09 60.03 5.29 o -8 4 2 0.32 1.30 2.76 o -7 4 2 74.19 76.13 5.52 o -6 4 2 159.08 172.88 7.70 o -5 4 2 12.10 9.00 2.94 o -4 4 2 81.23 87.13 3.90 o -3 4 2 658.63 667.04 8.75 o -2 4 2 353.69 356.41 6.92 o -1 4 2 19.58 22.25 2.22 o 0 4 2 2.12 0.75 1.57 o 1 4 2 65.91 62.25 2.99 o 2 4 2 55.88 52.08 2.91 o 3 4 2 104.64 110.34 4.38 o 4 4 2 0.40 0.87 1.90 o 5 4 2 5.07 4.73 1.88 o 6 4 2 78.94 86.02 7.16 o 7 4 2 85.31 76.95 5.07 o 8 4 2 8.33 7.49 3.08 o 9 4 2 131.16 127.43 8.58 o 10 4 2 27.48 31.66 5.29 o 11 4 2 0.55 -1.26 4.91 o -8 5 2 3.58 -0.07 7.29 o -7 5 2 3.06 3.61 4.93 o -6 5 2 60.12 53.30 6.42 o -5 5 2 0.01 -6.71 4.47 o -4 5 2 6.48 8.33 4.46 o -3 5 2 85.82 92.51 7.55 o -2 5 2 35.76 40.91 5.95 o -1 5 2 49.28 57.64 6.31 o 0 5 2 55.54 71.27 6.44 o 1 5 2 63.65 85.46 11.31 o 2 5 2 29.75 26.08 8.09 o 3 5 2 19.99 23.15 7.17 o 4 5 2 78.39 72.84 6.65 o 5 5 2 1.67 -2.61 6.70 o 6 5 2 25.65 20.43 6.53 o -19 1 3 5.93 7.36 4.64 o -18 1 3 23.00 31.24 5.05 o -17 1 3 212.82 231.31 8.20 o -16 1 3 0.23 -0.39 2.63 o -15 1 3 419.08 455.67 10.44 o -14 1 3 23.38 25.27 4.01 o -13 1 3 28.47 25.40 2.14 o -12 1 3 55.74 49.65 2.59 o -11 1 3 273.99 276.92 7.13 o -10 1 3 80.55 76.97 3.51 o -9 1 3 487.42 471.83 7.43 o -8 1 3 2.97 0.83 0.91 o -7 1 3 215.18 218.73 2.94 o -6 1 3 528.34 532.79 4.18 o -5 1 3 125.63 120.28 1.87 o -4 1 3 241.36 199.44 1.73 o -3 1 3 39.60 37.41 0.78 o -2 1 3 769.46 715.54 3.81 o -1 1 3 0.95 0.81 0.44 o 0 1 3 1624.86 1541.06 9.29 o 1 1 3 245.31 247.57 2.18 o 2 1 3 225.49 181.34 2.08 o 3 1 3 438.32 431.42 4.09 o 4 1 3 33.07 23.34 1.16 o 5 1 3 70.79 76.75 1.96 o 6 1 3 3.30 15.67 1.47 o 7 1 3 435.60 439.89 8.98 o 8 1 3 144.59 127.87 5.64 o 9 1 3 26.54 30.37 3.27 o 10 1 3 49.64 50.26 3.15 o 11 1 3 8.98 6.38 1.79 o 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