#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181264 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234226.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_2234226_Fobs loop_ _publ_author_name 'Kassem, Mohamed G.' 'Ghabbour, Hazem A.' 'Abdel-Aziz, Hatem A.' 'Fun, Hoong-Kun' 'Ooi, Chin Wei' _publ_section_title ; 3-Chloro-4-methylquinolin-2(1H)-one ; _journal_coeditor_code HB6671 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1043 _journal_volume 68 _journal_year 2012 _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 100.197 _cell_angle_gamma 90.000 _cell_length_a 3.9361 _cell_length_b 12.9239 _cell_length_c 17.1019 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8511 _cod_data_source_file hb6671Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' drhatem11_0m in P2(1)/c (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.58 _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 0 130.14 110.82 3.27 o 2 0 0 457.17 487.56 14.53 o 3 0 0 344.02 354.37 9.78 o 1 1 0 1998.27 1901.98 32.82 o 2 1 0 6.50 4.05 2.11 o 3 1 0 0.01 0.01 2.07 o 0 2 0 87.58 83.83 2.41 o 1 2 0 21194.98 19357.85 268.18 o 2 2 0 617.30 599.85 19.94 o 3 2 0 30.57 28.72 1.96 o 4 2 0 13.90 10.95 4.50 o 1 3 0 80.56 84.66 8.73 o 2 3 0 1705.14 1746.76 20.57 o 3 3 0 3.16 1.61 1.66 o 4 3 0 6.97 5.42 2.16 o 0 4 0 2647.71 2372.60 60.61 o 1 4 0 917.20 880.57 13.69 o 2 4 0 2355.12 2250.39 26.89 o 3 4 0 53.99 54.26 2.64 o 4 4 0 10.25 7.36 2.03 o 1 5 0 854.20 999.19 17.00 o 2 5 0 91.89 92.80 6.44 o 3 5 0 165.38 168.15 4.36 o 4 5 0 1.70 1.08 1.70 o 0 6 0 200.93 175.95 4.19 o 1 6 0 548.96 457.37 10.44 o 2 6 0 183.16 184.69 6.25 o 3 6 0 309.48 334.70 12.90 o 4 6 0 4.34 2.95 1.57 o 1 7 0 3.00 6.35 2.08 o 2 7 0 2.00 1.99 2.73 o 3 7 0 23.52 24.30 2.28 o 4 7 0 46.56 35.20 1.96 o 0 8 0 360.25 341.68 12.34 o 1 8 0 27.14 26.53 2.60 o 2 8 0 159.17 162.31 3.76 o 3 8 0 2.46 2.67 1.91 o 1 9 0 248.26 304.86 7.95 o 2 9 0 0.29 -0.49 1.85 o 3 9 0 0.31 1.65 1.75 o 0 10 0 68.61 62.95 4.32 o 1 10 0 172.82 154.02 9.99 o 2 10 0 47.03 45.46 2.65 o 3 10 0 28.40 27.07 1.91 o 1 11 0 7.00 5.34 1.91 o 2 11 0 45.63 50.28 4.78 o 3 11 0 0.69 0.65 1.68 o 0 12 0 115.90 112.88 8.64 o 1 12 0 9.94 6.63 1.95 o 2 12 0 27.26 28.07 3.38 o 1 13 0 2.10 2.72 1.84 o 2 13 0 0.34 0.30 2.48 o 0 14 0 96.17 90.26 4.16 o 1 14 0 13.02 10.94 1.79 o -3 1 1 5.58 4.83 3.49 o -2 1 1 356.14 318.96 15.36 o -1 1 1 476.39 487.39 7.16 o 0 1 1 1098.40 1104.45 14.40 o 1 1 1 3286.89 3264.75 54.14 o 2 1 1 145.54 135.69 8.60 o 3 1 1 259.11 245.14 14.09 o 4 1 1 42.79 41.66 4.10 o -3 2 1 27.03 33.85 2.29 o -2 2 1 426.12 426.27 14.00 o -1 2 1 9029.09 8786.58 122.08 o 0 2 1 1796.80 1634.18 24.21 o 1 2 1 3082.17 3020.42 51.88 o 2 2 1 0.71 2.10 2.45 o 3 2 1 11.00 12.04 2.06 o 4 2 1 4.81 4.54 2.97 o -4 3 1 24.12 25.72 3.00 o -3 3 1 173.18 178.32 7.47 o -2 3 1 25.49 19.57 3.11 o -1 3 1 2277.10 2327.02 40.32 o 0 3 1 858.03 861.45 21.04 o 1 3 1 1479.16 1481.98 30.06 o 2 3 1 22.23 28.03 2.69 o 3 3 1 57.41 59.56 2.44 o 4 3 1 61.96 67.44 7.46 o -4 4 1 1.17 0.68 1.84 o -3 4 1 111.03 106.31 4.01 o -2 4 1 2124.34 2211.86 26.06 o -1 4 1 703.64 647.94 11.16 o 0 4 1 4.05 2.21 0.62 o 1 4 1 287.12 296.36 7.40 o 2 4 1 206.32 246.58 6.45 o 3 4 1 26.28 29.21 1.83 o 4 4 1 22.80 19.15 2.31 o -4 5 1 0.17 0.33 1.69 o -3 5 1 292.33 303.69 5.15 o -2 5 1 990.05 998.22 14.47 o -1 5 1 127.68 171.80 4.98 o 0 5 1 56.44 58.19 1.85 o 1 5 1 323.17 331.52 7.31 o 2 5 1 578.98 559.91 8.41 o 3 5 1 2.51 4.50 1.71 o 4 5 1 38.65 36.67 2.30 o -4 6 1 0.11 0.33 1.51 o -3 6 1 474.58 476.39 6.96 o -2 6 1 92.00 83.54 8.82 o -1 6 1 3.86 4.54 1.87 o 0 6 1 964.80 1002.52 15.71 o 1 6 1 1.44 0.12 1.41 o 2 6 1 5.67 4.46 2.11 o 3 6 1 7.17 6.47 1.84 o 4 6 1 1.73 -0.38 1.50 o -4 7 1 69.33 60.02 3.01 o -3 7 1 23.65 23.84 2.37 o -2 7 1 21.27 25.60 3.27 o -1 7 1 546.05 587.93 12.32 o 0 7 1 1228.54 1272.99 19.09 o 1 7 1 118.70 113.28 6.03 o 2 7 1 90.83 92.69 3.69 o 3 7 1 140.27 146.06 3.88 o -3 8 1 110.80 108.03 3.41 o -2 8 1 74.37 84.24 3.44 o -1 8 1 185.25 186.30 6.09 o 0 8 1 26.07 36.51 3.67 o 1 8 1 286.79 288.40 8.63 o 2 8 1 17.32 17.46 2.18 o 3 8 1 1.61 0.85 1.87 o -3 9 1 0.11 0.13 1.79 o -2 9 1 26.03 25.73 2.19 o -1 9 1 158.28 173.14 20.66 o 0 9 1 4.83 7.55 2.94 o 1 9 1 163.97 169.09 6.57 o 2 9 1 74.01 75.34 2.63 o 3 9 1 69.83 74.52 2.63 o -3 10 1 36.81 37.77 2.18 o -2 10 1 220.70 214.19 4.12 o -1 10 1 39.34 39.95 3.33 o 0 10 1 143.67 127.24 7.37 o 1 10 1 7.13 8.68 1.98 o 2 10 1 56.44 54.01 3.04 o 3 10 1 9.57 10.18 1.66 o -3 11 1 10.03 6.79 1.74 o -2 11 1 99.97 100.95 6.15 o -1 11 1 41.26 35.11 3.09 o 0 11 1 4.79 3.08 1.94 o 1 11 1 4.49 3.19 1.89 o 2 11 1 68.24 69.62 2.94 o 3 11 1 18.78 15.47 1.86 o -2 12 1 35.59 44.87 4.17 o -1 12 1 360.63 339.71 9.35 o 0 12 1 119.60 116.08 3.09 o 1 12 1 21.58 24.04 2.05 o 2 12 1 10.38 10.04 3.02 o -2 13 1 0.22 0.99 2.47 o -1 13 1 8.66 7.30 2.21 o 0 13 1 74.53 77.67 3.94 o 1 13 1 6.07 4.84 1.84 o 2 13 1 8.94 6.85 2.74 o -1 14 1 105.07 112.19 3.21 o 0 14 1 145.04 156.18 5.08 o 1 14 1 50.97 52.71 2.60 o 0 15 1 5.77 7.85 1.99 o -2 0 2 655.17 614.01 14.31 o -1 0 2 10543.33 10305.88 205.38 o 0 0 2 12.19 17.53 1.11 o 1 0 2 2254.27 2124.38 45.36 o 2 0 2 178.04 182.26 11.40 o 3 0 2 50.98 50.35 3.74 o 4 0 2 10.59 8.51 3.42 o -2 1 2 62.27 57.15 2.37 o -1 1 2 3152.29 3367.94 50.06 o 0 1 2 4249.22 4144.53 63.22 o 1 1 2 14.97 12.08 1.56 o 2 1 2 157.99 176.05 5.13 o 3 1 2 17.60 15.89 2.10 o 4 1 2 3.54 2.67 2.31 o -3 2 2 11.93 13.23 2.57 o -2 2 2 3424.78 3509.25 70.62 o -1 2 2 295.49 234.52 3.86 o 0 2 2 2427.52 2407.73 44.59 o 1 2 2 781.78 730.21 15.15 o 2 2 2 697.79 634.79 10.10 o 3 2 2 24.28 23.99 2.12 o 4 2 2 0.11 -0.80 2.34 o -4 3 2 5.80 7.94 3.13 o -3 3 2 94.85 106.47 4.56 o -2 3 2 29.62 20.44 4.20 o -1 3 2 392.28 409.37 5.92 o 0 3 2 211.36 190.81 3.45 o 1 3 2 6.93 3.83 0.98 o 2 3 2 353.79 350.04 7.15 o 3 3 2 4.99 4.73 1.61 o 4 3 2 1.52 0.64 1.84 o -4 4 2 3.50 2.34 1.85 o -3 4 2 850.71 824.27 15.17 o -2 4 2 306.56 346.78 10.77 o -1 4 2 1146.97 1181.75 18.22 o 0 4 2 3962.30 3768.94 47.83 o 1 4 2 1087.25 1145.58 17.02 o 2 4 2 202.44 215.82 5.18 o 3 4 2 96.27 97.77 2.72 o 4 4 2 14.62 14.67 2.70 o -4 5 2 0.29 -0.11 1.64 o -3 5 2 0.75 0.41 1.90 o -2 5 2 3.29 4.38 2.01 o -1 5 2 180.32 174.74 7.58 o 0 5 2 293.71 294.53 5.21 o 1 5 2 172.38 193.30 5.55 o 2 5 2 19.61 15.26 1.77 o 3 5 2 44.05 42.57 2.24 o 4 5 2 55.64 58.84 2.37 o -4 6 2 322.28 302.62 34.62 o -3 6 2 26.88 27.46 2.21 o -2 6 2 187.43 192.82 6.28 o -1 6 2 210.53 151.50 8.69 o 0 6 2 1408.81 1355.84 21.70 o 1 6 2 805.02 799.94 11.71 o 2 6 2 245.17 247.21 7.34 o 3 6 2 119.39 125.00 3.13 o 4 6 2 5.87 4.73 1.53 o -4 7 2 21.65 21.81 1.80 o -3 7 2 143.11 152.34 3.97 o -2 7 2 23.48 16.52 6.43 o -1 7 2 136.77 145.58 9.18 o 0 7 2 161.19 159.46 5.59 o 1 7 2 226.78 222.17 6.32 o 2 7 2 28.31 33.39 2.13 o 3 7 2 108.62 115.60 7.89 o -3 8 2 157.73 165.62 6.78 o -2 8 2 225.89 233.21 5.70 o -1 8 2 320.18 290.12 7.12 o 0 8 2 104.56 79.26 4.93 o 1 8 2 679.56 714.65 21.43 o 2 8 2 225.62 241.37 8.05 o 3 8 2 21.32 22.15 2.23 o -3 9 2 17.04 16.33 2.01 o -2 9 2 189.79 183.49 3.30 o -1 9 2 46.41 52.32 12.93 o 0 9 2 239.01 241.46 8.76 o 1 9 2 91.70 99.75 5.22 o 2 9 2 125.54 126.93 3.32 o 3 9 2 28.82 30.04 2.34 o -3 10 2 6.43 7.13 2.01 o -2 10 2 269.19 252.95 4.01 o -1 10 2 274.09 257.57 8.84 o 0 10 2 265.98 250.91 10.82 o 1 10 2 58.80 53.29 3.31 o 2 10 2 130.94 133.04 4.26 o 3 10 2 8.41 8.15 1.65 o -3 11 2 49.91 52.03 4.63 o -2 11 2 3.32 3.49 2.34 o -1 11 2 30.28 26.04 2.53 o 0 11 2 27.02 26.07 2.14 o 1 11 2 94.03 102.31 3.47 o 2 11 2 93.99 102.90 4.76 o 3 11 2 16.04 17.10 2.01 o -2 12 2 29.95 37.07 2.93 o -1 12 2 268.13 258.73 13.01 o 0 12 2 115.59 105.14 3.58 o 1 12 2 71.46 73.55 3.24 o 2 12 2 1.42 2.10 2.38 o -2 13 2 1.88 2.54 2.52 o -1 13 2 6.37 4.51 1.99 o 0 13 2 23.87 21.91 2.02 o 1 13 2 38.85 39.66 2.80 o 2 13 2 41.97 47.67 13.41 o -1 14 2 2.53 4.20 1.59 o 0 14 2 102.63 100.98 2.49 o 1 14 2 25.34 23.35 2.35 o 0 15 2 25.24 26.25 2.04 o -3 1 3 78.79 77.12 5.65 o -2 1 3 0.21 0.86 1.61 o -1 1 3 1018.99 1029.91 15.20 o 0 1 3 205.15 233.31 3.21 o 1 1 3 374.14 344.95 8.07 o 2 1 3 152.05 153.98 5.21 o 3 1 3 78.88 76.48 3.11 o 4 1 3 59.74 55.57 4.82 o -3 2 3 181.49 192.54 4.81 o -2 2 3 441.80 453.04 11.77 o -1 2 3 48.74 30.35 1.53 o 0 2 3 535.04 545.19 7.16 o 1 2 3 140.40 129.37 4.99 o 2 2 3 35.34 34.69 2.45 o 3 2 3 5.08 5.86 1.77 o 4 2 3 3.52 2.19 2.11 o -4 3 3 45.57 50.01 3.34 o -3 3 3 36.04 43.32 2.67 o -2 3 3 504.13 563.03 16.14 o -1 3 3 19.12 19.67 1.77 o 0 3 3 74.96 66.97 1.60 o 1 3 3 123.18 113.42 4.29 o 2 3 3 94.12 79.50 4.78 o 3 3 3 92.04 95.89 4.72 o 4 3 3 129.50 143.43 11.40 o -4 4 3 0.12 0.20 2.01 o -3 4 3 243.91 240.82 12.49 o -2 4 3 515.68 577.96 10.95 o -1 4 3 424.84 439.74 7.84 o 0 4 3 194.52 202.38 3.05 o 1 4 3 200.75 187.79 6.04 o 2 4 3 15.13 15.77 1.71 o 3 4 3 16.70 14.80 1.72 o 4 4 3 24.81 20.96 2.08 o -4 5 3 21.97 25.27 3.06 o -3 5 3 231.92 236.55 10.68 o -2 5 3 23.49 33.23 8.33 o -1 5 3 189.48 199.41 11.85 o 0 5 3 212.98 206.03 5.82 o 1 5 3 13.66 17.50 1.45 o 2 5 3 303.23 306.44 5.80 o 3 5 3 350.62 357.35 11.48 o 4 5 3 11.11 7.74 1.83 o -4 6 3 64.22 52.82 5.92 o -3 6 3 13.69 14.16 2.25 o -2 6 3 109.94 104.12 10.04 o -1 6 3 1317.82 1435.71 52.47 o 0 6 3 499.50 471.56 10.09 o 1 6 3 68.39 76.89 3.52 o 2 6 3 0.20 0.91 1.88 o 3 6 3 3.03 3.18 1.73 o 4 6 3 1.37 0.46 1.41 o -4 7 3 30.97 29.79 3.60 o -3 7 3 39.78 42.04 2.69 o -2 7 3 12.46 11.42 2.89 o -1 7 3 88.17 91.12 7.71 o 0 7 3 45.29 45.99 3.44 o 1 7 3 277.58 283.37 9.59 o 2 7 3 233.08 234.40 6.08 o 3 7 3 0.63 -0.33 1.84 o -3 8 3 0.20 0.07 1.78 o -2 8 3 140.22 152.90 3.18 o -1 8 3 455.84 416.94 15.80 o 0 8 3 527.85 579.77 11.95 o 1 8 3 37.14 32.25 2.79 o 2 8 3 91.75 93.37 3.19 o 3 8 3 0.19 0.59 1.75 o -3 9 3 12.02 8.52 1.78 o -2 9 3 31.92 29.78 1.96 o -1 9 3 0.41 1.66 4.28 o 0 9 3 142.80 145.03 9.17 o 1 9 3 291.52 308.89 9.98 o 2 9 3 1.10 1.13 2.10 o 3 9 3 13.29 12.73 1.76 o -3 10 3 116.03 112.41 3.51 o -2 10 3 51.17 51.74 2.71 o -1 10 3 76.22 71.53 3.60 o 0 10 3 217.90 209.00 15.02 o 1 10 3 299.74 326.77 9.10 o 2 10 3 4.73 4.83 2.10 o 3 10 3 4.33 2.15 1.50 o -3 11 3 0.04 0.55 1.73 o -2 11 3 36.95 33.33 2.77 o -1 11 3 8.17 5.61 2.29 o 0 11 3 28.31 27.66 2.21 o 1 11 3 28.28 25.33 2.60 o 2 11 3 26.05 22.42 2.68 o -2 12 3 101.45 110.69 4.27 o -1 12 3 118.75 123.94 3.83 o 0 12 3 114.35 116.35 3.45 o 1 12 3 74.99 72.25 3.61 o 2 12 3 19.73 17.16 3.35 o -2 13 3 2.27 1.90 1.85 o -1 13 3 52.82 46.00 2.42 o 0 13 3 0.37 0.81 1.76 o 1 13 3 0.19 0.77 1.99 o 2 13 3 8.06 6.19 6.50 o -1 14 3 85.41 83.90 4.71 o 0 14 3 118.88 123.76 3.51 o 1 14 3 17.07 18.95 2.42 o 0 15 3 13.70 11.13 1.76 o -2 0 4 271.23 237.27 8.36 o -1 0 4 162.01 154.25 4.39 o 0 0 4 2655.07 2552.32 45.81 o 1 0 4 81.58 72.68 2.90 o 2 0 4 340.99 379.01 13.23 o 3 0 4 104.48 109.81 4.74 o 4 0 4 0.21 -0.09 2.37 o -3 1 4 1.26 0.87 3.87 o -2 1 4 137.37 116.70 6.18 o -1 1 4 4.62 3.11 0.50 o 0 1 4 89.33 88.37 2.04 o 1 1 4 57.28 57.77 2.75 o 2 1 4 12.57 8.36 1.95 o 3 1 4 92.42 93.92 2.99 o 4 1 4 3.36 1.53 2.06 o -3 2 4 385.33 365.65 8.29 o -2 2 4 369.03 355.09 20.42 o -1 2 4 1671.62 1613.39 23.62 o 0 2 4 18.54 19.34 1.15 o 1 2 4 11.99 9.35 2.29 o 2 2 4 193.65 195.39 5.42 o 3 2 4 16.55 19.09 1.94 o 4 2 4 0.20 -0.01 2.11 o -4 3 4 5.33 5.52 2.76 o -3 3 4 27.03 26.41 2.64 o -2 3 4 295.57 313.21 11.71 o -1 3 4 367.87 396.74 7.06 o 0 3 4 60.54 53.67 2.13 o 1 3 4 12.61 10.64 2.51 o 2 3 4 16.62 15.37 1.92 o 3 3 4 10.77 10.42 1.74 o 4 3 4 178.64 170.35 9.72 o -4 4 4 33.81 31.30 2.68 o -3 4 4 61.82 62.20 3.57 o -2 4 4 1106.85 1146.46 33.58 o -1 4 4 207.63 170.27 3.78 o 0 4 4 552.70 499.07 7.25 o 1 4 4 238.71 244.66 9.07 o 2 4 4 128.59 125.48 6.24 o 3 4 4 12.63 12.49 1.79 o 4 4 4 30.43 29.22 2.20 o -4 5 4 1.98 -0.13 1.88 o -3 5 4 144.71 154.42 7.76 o -2 5 4 294.49 331.11 16.25 o -1 5 4 105.20 104.28 3.76 o 0 5 4 20.08 19.75 2.05 o 1 5 4 108.21 133.29 5.01 o 2 5 4 21.96 18.17 1.84 o 3 5 4 390.08 402.71 17.69 o 4 5 4 1.17 -0.74 1.69 o -4 6 4 3.36 4.72 1.74 o -3 6 4 67.28 76.20 3.11 o -2 6 4 274.52 262.82 23.69 o -1 6 4 1130.57 1126.45 43.11 o 0 6 4 300.35 297.25 9.62 o 1 6 4 481.06 436.74 12.66 o 2 6 4 70.63 65.05 2.82 o 3 6 4 222.69 229.69 7.45 o -4 7 4 163.89 165.69 5.37 o -3 7 4 50.90 55.52 2.65 o -2 7 4 17.67 16.20 2.47 o -1 7 4 38.83 42.78 3.23 o 0 7 4 57.83 63.42 3.81 o 1 7 4 143.40 128.98 5.53 o 2 7 4 1117.07 1166.52 14.79 o 3 7 4 7.32 7.38 1.94 o -3 8 4 107.15 110.45 3.51 o -2 8 4 163.35 152.99 3.55 o -1 8 4 393.35 421.45 16.48 o 0 8 4 858.13 835.44 26.37 o 1 8 4 382.59 386.01 7.41 o 2 8 4 250.20 258.19 6.12 o 3 8 4 1.31 1.12 1.64 o -3 9 4 95.73 94.74 2.79 o -2 9 4 18.55 17.31 1.64 o -1 9 4 5.11 4.67 2.04 o 0 9 4 2.81 1.46 2.96 o 1 9 4 591.11 585.83 10.93 o 2 9 4 14.15 12.69 2.23 o 3 9 4 79.75 82.93 5.46 o -3 10 4 54.54 54.10 2.53 o -2 10 4 170.07 165.44 6.74 o -1 10 4 302.78 335.50 8.54 o 0 10 4 618.48 621.51 17.17 o 1 10 4 226.28 218.10 5.92 o 2 10 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