#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224034.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_2224034_Fobs loop_ _publ_author_name 'Khan, F. Nawaz' 'Subashini, R.' 'Kumar, Rajesh' 'Hathwar, Venkatesha R.' 'Ng, Seik Weng' _publ_section_title ; 2-Chloroquinoline-3-carbaldehyde ; _journal_coeditor_code TK2549 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2710 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.365 _cell_angle_gamma 90.000 _cell_length_a 11.8784 _cell_length_b 3.9235 _cell_length_c 18.1375 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file tk2549Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 3938.53 4112.27 56.57 o 6 0 0 137.59 137.75 3.18 o 8 0 0 1039.02 1083.94 32.22 o 10 0 0 2299.07 2389.18 35.24 o 12 0 0 429.38 433.47 13.11 o 14 0 0 10.84 12.81 1.83 o 1 1 0 666.26 710.08 6.97 o 2 1 0 4163.24 4448.67 34.30 o 3 1 0 73.46 94.68 1.43 o 4 1 0 11.50 12.48 0.57 o 5 1 0 62.87 64.77 1.37 o 6 1 0 56.82 52.88 1.33 o 7 1 0 15.64 12.30 0.78 o 8 1 0 179.64 177.09 3.15 o 9 1 0 143.20 144.08 2.83 o 10 1 0 66.51 65.31 2.01 o 11 1 0 66.17 68.20 2.08 o 12 1 0 188.82 200.74 4.61 o 13 1 0 2.73 1.91 0.82 o 14 1 0 0.92 0.33 0.95 o 0 2 0 1847.93 1803.46 14.65 o 1 2 0 545.54 570.33 3.98 o 2 2 0 158.88 144.32 1.49 o 3 2 0 161.78 170.70 1.76 o 4 2 0 728.88 719.88 5.91 o 5 2 0 35.28 29.84 0.81 o 6 2 0 220.46 218.21 2.65 o 7 2 0 21.99 22.81 1.06 o 8 2 0 46.24 49.55 2.50 o 9 2 0 13.37 14.75 0.92 o 10 2 0 109.39 120.37 2.69 o 11 2 0 16.07 19.54 1.47 o 12 2 0 14.80 16.91 1.47 o 13 2 0 24.46 25.96 2.19 o 1 3 0 82.60 86.62 1.10 o 2 3 0 1.07 0.47 0.27 o 3 3 0 5.87 6.23 0.48 o 4 3 0 6.43 5.45 0.52 o 5 3 0 44.85 42.39 1.16 o 6 3 0 3.81 3.58 0.57 o 7 3 0 31.10 29.49 1.13 o 8 3 0 36.39 34.27 1.72 o 9 3 0 0.18 0.25 0.72 o 10 3 0 30.24 26.09 1.68 o 11 3 0 3.26 4.31 1.08 o 12 3 0 6.12 7.35 1.20 o 0 4 0 6.91 8.20 1.09 o 1 4 0 7.92 6.53 0.55 o 2 4 0 33.19 33.83 1.16 o 3 4 0 13.50 13.73 0.84 o 4 4 0 1.99 2.87 0.57 o 5 4 0 61.21 66.68 2.40 o 6 4 0 19.96 18.62 1.15 o 7 4 0 6.73 6.91 0.95 o 8 4 0 4.34 5.36 0.83 o 9 4 0 4.44 3.04 0.88 o 1 5 0 0.48 -0.27 1.64 o 2 5 0 2.17 3.28 1.91 o -15 0 1 24.19 30.18 2.60 o -13 0 1 95.45 98.18 5.32 o -11 0 1 880.65 901.14 18.98 o -9 0 1 25.37 24.95 4.23 o -7 0 1 1118.01 1155.59 17.47 o -5 0 1 374.59 344.88 5.99 o -3 0 1 5955.75 6369.86 101.99 o -1 0 1 540.36 0.07 0.14 o 1 0 1 349.41 -0.26 0.17 o 3 0 1 771.90 808.01 11.78 o 5 0 1 679.47 679.70 10.52 o 7 0 1 223.80 217.83 4.63 o 9 0 1 2.01 2.46 0.77 o 11 0 1 22.26 20.34 3.00 o 13 0 1 19.77 20.18 2.02 o -14 1 1 2.46 2.98 1.15 o -13 1 1 23.79 27.86 1.64 o -12 1 1 136.15 135.52 3.21 o -11 1 1 16.52 14.74 1.42 o -10 1 1 516.56 531.27 7.00 o -9 1 1 66.45 65.98 1.84 o -8 1 1 50.52 48.90 1.77 o -7 1 1 11.31 9.59 0.68 o -6 1 1 39.98 50.02 1.55 o -5 1 1 32.62 33.97 1.10 o -4 1 1 250.87 269.45 2.98 o -3 1 1 0.34 0.76 0.22 o -2 1 1 6115.91 6758.23 49.32 o -1 1 1 757.06 813.04 4.56 o 0 1 1 6565.40 6529.76 102.54 o 1 1 1 1690.51 1803.62 12.44 o 2 1 1 2.43 4.47 0.26 o 3 1 1 315.97 309.87 3.20 o 4 1 1 38.84 43.75 0.99 o 5 1 1 569.96 585.77 6.55 o 6 1 1 13.96 15.33 1.02 o 7 1 1 2.11 1.98 0.55 o 8 1 1 32.47 25.51 1.18 o 9 1 1 673.18 687.24 12.28 o 10 1 1 250.49 250.42 4.16 o 11 1 1 34.88 33.66 1.53 o 12 1 1 0.17 -0.47 0.71 o 13 1 1 66.58 79.89 2.99 o 14 1 1 0.42 -0.09 0.95 o -14 2 1 5.54 8.02 1.44 o -13 2 1 33.73 38.86 2.94 o -12 2 1 51.98 51.39 2.26 o -11 2 1 105.41 120.71 3.26 o -10 2 1 131.85 122.09 2.73 o -9 2 1 9.17 9.73 0.80 o -8 2 1 44.23 41.15 1.21 o -7 2 1 234.49 238.43 2.93 o -6 2 1 27.88 29.62 0.80 o -5 2 1 309.85 313.43 3.03 o -4 2 1 24.49 35.58 0.79 o -3 2 1 1451.35 1573.34 11.22 o -2 2 1 1522.86 1719.70 11.43 o -1 2 1 1701.17 1781.33 10.21 o 0 2 1 6.07 4.71 0.26 o 1 2 1 486.25 487.61 3.41 o 2 2 1 461.94 488.61 3.99 o 3 2 1 146.62 136.52 1.38 o 4 2 1 7.02 11.48 0.51 o 5 2 1 123.93 132.56 1.81 o 6 2 1 81.79 82.50 1.48 o 7 2 1 564.00 574.96 6.98 o 8 2 1 759.16 733.08 8.74 o 9 2 1 330.08 321.83 9.05 o 10 2 1 0.88 0.82 0.72 o 11 2 1 22.95 22.98 1.58 o 12 2 1 3.01 1.62 2.05 o 13 2 1 0.02 -0.40 1.37 o -12 3 1 0.56 0.72 0.88 o -11 3 1 50.42 49.27 2.20 o -10 3 1 55.17 51.11 2.20 o -9 3 1 46.68 48.79 2.04 o -8 3 1 49.30 47.76 1.66 o -7 3 1 4.10 3.47 0.60 o -6 3 1 47.23 47.90 1.38 o -5 3 1 6.34 5.10 0.53 o -4 3 1 223.40 230.66 3.13 o -3 3 1 59.26 64.63 1.27 o -2 3 1 10.74 11.26 0.51 o -1 3 1 565.41 595.49 5.02 o 0 3 1 80.09 88.45 1.13 o 1 3 1 280.76 295.13 2.72 o 2 3 1 1.69 1.69 0.40 o 3 3 1 25.18 23.60 0.69 o 4 3 1 0.14 0.00 0.40 o 5 3 1 6.66 6.71 0.57 o 6 3 1 70.71 67.51 1.57 o 7 3 1 8.04 9.24 0.75 o 8 3 1 20.17 17.72 1.27 o 9 3 1 44.08 47.41 2.04 o 10 3 1 38.13 36.24 1.98 o 11 3 1 50.88 51.71 2.31 o 12 3 1 0.93 0.57 0.86 o -9 4 1 5.28 5.15 0.97 o -8 4 1 13.88 13.76 1.15 o -7 4 1 2.40 2.17 0.74 o -6 4 1 12.30 14.02 0.98 o -5 4 1 21.48 22.36 1.81 o -4 4 1 39.17 39.61 1.73 o -3 4 1 41.18 39.50 1.97 o -2 4 1 1.65 1.58 0.55 o -1 4 1 133.65 133.55 2.91 o 0 4 1 57.57 60.43 1.87 o 1 4 1 17.65 14.20 1.91 o 2 4 1 62.67 64.41 2.05 o 3 4 1 44.03 48.18 2.03 o 4 4 1 3.39 4.00 0.72 o 5 4 1 3.21 2.95 0.61 o 6 4 1 58.46 55.48 1.72 o 7 4 1 4.32 5.51 0.85 o 8 4 1 2.26 2.18 0.91 o 9 4 1 24.44 27.06 1.48 o -3 5 1 24.84 18.30 3.00 o -2 5 1 12.88 12.56 2.73 o -1 5 1 5.02 7.65 2.46 o 1 5 1 1.47 0.55 1.64 o 2 5 1 8.71 9.28 2.73 o -14 0 2 64.12 70.31 5.46 o -12 0 2 433.63 420.56 8.98 o -10 0 2 2.65 -1.64 1.09 o -8 0 2 233.65 221.15 4.83 o -6 0 2 876.11 944.29 14.29 o -4 0 2 3774.38 3927.11 54.06 o 0 0 2 2295.19 -0.24 0.16 o 2 0 2 1686.20 1627.05 90.39 o 4 0 2 127.67 138.17 4.10 o 6 0 2 1850.50 2020.14 28.96 o 8 0 2 1.46 0.00 0.58 o 10 0 2 189.26 199.38 5.02 o 12 0 2 6.78 6.30 1.35 o 14 0 2 8.85 6.39 1.63 o -15 1 2 7.49 10.56 1.78 o -14 1 2 122.87 130.59 3.89 o -13 1 2 3.26 4.34 1.02 o -12 1 2 290.30 327.10 4.62 o -11 1 2 2.14 2.15 0.61 o -10 1 2 19.07 19.46 1.19 o -9 1 2 0.60 -0.22 0.63 o -8 1 2 130.81 129.71 2.46 o -7 1 2 16.70 15.92 0.70 o -6 1 2 487.24 494.58 5.18 o -5 1 2 75.54 93.42 1.49 o -4 1 2 2567.65 2796.97 22.37 o -3 1 2 861.09 958.95 7.35 o -2 1 2 26303.70 26141.62 217.91 o -1 1 2 1633.34 1741.62 9.92 o 0 1 2 187.28 193.84 1.93 o 1 1 2 50.94 51.98 0.67 o 2 1 2 4635.60 4803.71 41.64 o 3 1 2 0.04 -0.29 0.19 o 4 1 2 17.21 14.95 0.72 o 5 1 2 79.07 91.19 1.94 o 6 1 2 2045.47 2094.48 21.23 o 7 1 2 225.22 232.57 3.44 o 8 1 2 1720.06 1786.18 18.74 o 9 1 2 168.76 171.67 3.14 o 10 1 2 209.49 214.89 3.79 o 11 1 2 4.07 3.28 0.82 o 12 1 2 23.62 23.58 1.43 o 13 1 2 0.79 0.13 0.83 o 14 1 2 5.31 3.76 1.40 o -14 2 2 99.88 96.07 4.15 o -13 2 2 18.17 20.26 1.68 o -12 2 2 44.67 50.53 2.24 o -11 2 2 2.75 0.73 0.99 o -10 2 2 53.84 57.46 1.87 o -9 2 2 31.54 27.24 1.12 o -8 2 2 48.65 47.07 1.12 o -7 2 2 0.00 -0.18 0.29 o -6 2 2 188.71 191.49 2.19 o -5 2 2 63.67 58.82 1.04 o -4 2 2 1760.53 1828.41 13.00 o -3 2 2 116.30 141.93 1.53 o -2 2 2 1018.28 1099.77 7.16 o -1 2 2 457.38 472.90 3.50 o 0 2 2 9.54 8.48 0.40 o 1 2 2 0.30 0.89 0.31 o 2 2 2 76.02 77.49 0.97 o 3 2 2 521.24 547.95 6.72 o 4 2 2 65.74 64.71 1.10 o 5 2 2 23.48 28.33 0.89 o 6 2 2 311.34 297.19 3.60 o 7 2 2 312.14 295.56 4.23 o 8 2 2 66.68 64.94 2.65 o 9 2 2 31.07 29.83 1.58 o 10 2 2 7.58 9.34 1.15 o 11 2 2 19.54 22.33 1.52 o 12 2 2 6.82 6.20 1.35 o 13 2 2 1.66 0.52 1.11 o -12 3 2 6.33 8.41 1.30 o -11 3 2 1.65 0.73 0.88 o -10 3 2 7.07 6.38 1.10 o -9 3 2 7.66 8.97 1.21 o -8 3 2 20.33 21.03 2.01 o -7 3 2 23.56 24.14 1.18 o -6 3 2 4.23 4.73 0.58 o -5 3 2 5.46 5.30 0.55 o -4 3 2 15.26 16.22 0.74 o -3 3 2 1.23 0.83 0.41 o -2 3 2 2.83 1.11 0.31 o -1 3 2 13.57 10.62 0.60 o 0 3 2 156.42 151.44 2.23 o 1 3 2 101.38 105.60 1.98 o 2 3 2 86.77 84.65 1.76 o 3 3 2 110.88 111.48 1.53 o 4 3 2 109.73 106.16 1.74 o 5 3 2 1.56 0.19 0.76 o 6 3 2 12.83 13.10 1.04 o 7 3 2 17.05 16.12 1.42 o 8 3 2 1.51 2.31 1.12 o 9 3 2 3.05 4.03 0.92 o 10 3 2 7.87 8.37 1.18 o 11 3 2 18.02 18.77 1.56 o -9 4 2 11.90 12.43 1.18 o -8 4 2 17.41 16.60 1.52 o -7 4 2 0.34 0.38 0.66 o -6 4 2 10.24 10.58 0.94 o -5 4 2 39.12 41.42 2.25 o -4 4 2 5.09 4.09 0.78 o -3 4 2 46.67 49.38 1.56 o -2 4 2 91.88 89.32 2.77 o -1 4 2 143.09 137.76 3.05 o 0 4 2 32.54 31.65 1.56 o 1 4 2 21.75 24.30 1.57 o 2 4 2 10.29 10.34 1.60 o 3 4 2 13.11 14.12 1.19 o 4 4 2 2.60 2.81 0.92 o 5 4 2 3.06 3.33 0.72 o 6 4 2 0.76 -0.27 0.58 o 7 4 2 26.51 27.11 1.37 o 8 4 2 13.13 12.26 1.11 o 9 4 2 15.14 17.17 1.30 o -2 5 2 0.38 -0.55 1.64 o -1 5 2 0.33 1.09 1.91 o 0 5 2 14.05 13.38 2.73 o 1 5 2 10.48 12.83 2.73 o 2 5 2 1.46 0.82 1.91 o -15 0 3 34.00 34.27 2.70 o -13 0 3 0.13 1.64 1.16 o -11 0 3 7.59 6.92 1.35 o -9 0 3 42.75 42.77 2.02 o -7 0 3 145.11 154.42 3.67 o -5 0 3 948.90 1124.52 16.61 o -3 0 3 724.85 745.61 9.75 o -1 0 3 0.96 -0.41 0.27 o 1 0 3 154.10 153.74 3.82 o 3 0 3 52.52 49.72 1.35 o 5 0 3 544.71 627.31 9.94 o 7 0 3 106.85 127.69 3.37 o 9 0 3 12.51 12.07 1.35 o 11 0 3 149.83 154.22 4.53 o 13 0 3 4.28 5.19 1.35 o -15 1 3 46.32 48.80 2.57 o -14 1 3 22.62 19.73 1.49 o -13 1 3 167.97 185.10 3.92 o -12 1 3 173.57 167.00 3.51 o -11 1 3 4.26 4.52 0.72 o -10 1 3 0.15 -0.77 0.52 o -9 1 3 357.23 370.99 4.53 o -8 1 3 3.77 3.05 0.51 o -7 1 3 152.06 141.42 2.14 o -6 1 3 30.66 40.89 1.02 o -5 1 3 3013.61 3308.17 26.43 o -4 1 3 22.41 25.10 0.57 o -3 1 3 726.64 761.94 5.23 o -2 1 3 1510.56 1715.43 11.27 o -1 1 3 1363.48 1433.69 11.98 o 0 1 3 9.11 8.88 0.29 o 1 1 3 263.17 252.63 2.85 o 2 1 3 25.84 22.61 0.74 o 3 1 3 1320.80 1374.48 12.38 o 4 1 3 0.32 -0.27 0.27 o 5 1 3 671.51 686.68 7.61 o 6 1 3 351.01 418.77 5.22 o 7 1 3 267.23 276.12 3.92 o 8 1 3 137.06 125.49 2.52 o 9 1 3 33.03 34.34 1.40 o 10 1 3 2.74 3.40 0.74 o 11 1 3 33.39 31.64 1.54 o 12 1 3 23.92 23.15 1.82 o 13 1 3 11.32 13.16 1.47 o 14 1 3 5.96 7.77 2.35 o -14 2 3 110.56 106.91 4.44 o -13 2 3 4.94 3.69 1.35 o -12 2 3 90.29 89.86 2.83 o -11 2 3 0.30 -0.34 0.72 o -10 2 3 14.29 14.69 1.34 o -9 2 3 60.33 60.57 1.46 o -8 2 3 106.37 101.67 1.55 o -7 2 3 12.34 13.90 0.67 o -6 2 3 28.74 24.94 0.74 o -5 2 3 0.90 0.98 0.30 o -4 2 3 3556.13 3976.29 27.36 o -3 2 3 585.66 684.21 4.69 o -2 2 3 505.25 577.11 3.98 o -1 2 3 89.38 100.57 1.25 o 0 2 3 84.18 82.45 1.34 o 1 2 3 102.04 112.32 1.57 o 2 2 3 16.06 16.51 0.43 o 3 2 3 2.50 3.44 0.32 o 4 2 3 0.78 0.67 0.28 o 5 2 3 17.11 21.27 0.82 o 6 2 3 328.82 324.49 3.92 o 7 2 3 329.47 322.97 5.25 o 8 2 3 287.12 294.58 5.09 o 9 2 3 23.72 24.02 1.42 o 10 2 3 8.23 8.91 1.10 o 11 2 3 4.16 5.33 1.04 o 12 2 3 0.39 -0.41 0.97 o 13 2 3 0.37 -0.41 1.77 o -12 3 3 21.24 20.88 1.96 o -11 3 3 0.59 -0.09 0.79 o -10 3 3 14.48 14.14 1.85 o -9 3 3 32.92 31.71 1.46 o -8 3 3 40.34 39.68 1.57 o -7 3 3 68.79 72.49 1.94 o -6 3 3 6.50 6.58 0.68 o -5 3 3 157.85 159.33 2.40 o -4 3 3 119.50 120.12 2.07 o -3 3 3 448.77 453.49 5.57 o -2 3 3 201.84 213.31 2.42 o -1 3 3 88.14 82.73 1.71 o 0 3 3 132.94 136.31 2.08 o 1 3 3 263.02 272.73 3.62 o 2 3 3 55.41 53.94 1.42 o 3 3 3 71.87 69.95 1.20 o 4 3 3 50.52 51.71 1.26 o 5 3 3 259.43 253.02 3.44 o 6 3 3 68.37 65.87 1.67 o 7 3 3 302.19 297.51 5.16 o 8 3 3 98.05 103.77 3.02 o 9 3 3 39.57 45.93 2.04 o 10 3 3 2.14 3.44 0.99 o 11 3 3 4.86 6.13 1.15 o -9 4 3 9.54 9.73 1.11 o -8 4 3 8.24 6.32 0.93 o -7 4 3 19.69 17.52 1.15 o -6 4 3 46.96 42.08 1.62 o -5 4 3 82.79 86.43 2.38 o -4 4 3 0.80 -0.16 0.59 o -3 4 3 0.01 -0.09 0.73 o -2 4 3 1.29 1.82 0.85 o -1 4 3 0.32 0.02 0.62 o 0 4 3 3.55 3.44 1.23 o 1 4 3 0.32 -0.52 0.59 o 2 4 3 7.51 9.02 2.06 o 3 4 3 25.69 24.05 2.70 o 4 4 3 33.75 31.18 1.81 o 5 4 3 141.27 127.87 4.94 o 6 4 3 31.74 29.36 2.13 o 7 4 3 9.48 7.49 0.94 o 8 4 3 0.33 0.17 0.69 o -2 5 3 14.15 19.66 3.28 o 0 5 3 18.20 18.57 3.00 o 1 5 3 11.61 11.08 1.36 o -14 0 4 0.10 0.55 1.16 o -12 0 4 18.60 15.88 1.74 o -10 0 4 33.53 35.18 2.44 o -8 0 4 34.51 38.87 1.25 o -6 0 4 1451.73 1616.23 18.74 o -4 0 4 5550.43 6017.49 82.35 o -2 0 4 234.25 251.94 4.15 o 0 0 4 4717.40 4613.00 64.30 o 2 0 4 714.22 732.44 11.44 o 4 0 4 7257.82 7892.24 107.74 o 6 0 4 1367.63 1548.20 22.78 o 8 0 4 143.10 147.11 5.46 o 10 0 4 1.46 0.70 1.09 o 12 0 4 11.89 11.48 1.54 o 14 0 4 21.78 32.19 2.60 o -15 1 4 3.47 2.92 1.63 o -14 1 4 56.12 50.92 2.44 o -13 1 4 2.35 -0.08 0.80 o -12 1 4 55.26 53.54 2.56 o -11 1 4 15.34 13.41 0.97 o -10 1 4 60.45 62.38 1.61 o -9 1 4 2.75 2.68 0.76 o -8 1 4 694.32 717.75 9.71 o -7 1 4 1.21 -0.20 0.33 o -6 1 4 929.05 900.24 7.86 o -5 1 4 307.46 374.94 3.64 o -4 1 4 16.11 28.99 0.63 o -3 1 4 8.98 6.30 0.28 o -2 1 4 292.37 267.95 2.06 o -1 1 4 218.31 211.23 2.84 o 0 1 4 1660.40 1743.23 13.08 o 1 1 4 845.82 922.86 8.40 o 2 1 4 1263.06 1299.07 13.07 o 3 1 4 128.76 153.33 2.17 o 4 1 4 2401.95 2574.47 25.57 o 5 1 4 131.59 133.26 2.51 o 6 1 4 1.48 0.82 0.41 o 7 1 4 15.20 13.78 0.82 o 8 1 4 10.11 9.91 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