#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224589.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_2224589_Fobs loop_ _publ_author_name 'Sundar, J. Kalyana' 'Natarajan, S.' 'Sarveswari, S.' 'Vijayakumar, V.' 'Suresh, J.' 'Lakshman, P. L. Nilantha' _publ_section_title ; Methyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate ; _journal_coeditor_code CI2981 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o169 _journal_volume 66 _journal_year 2010 _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 94.369 _cell_angle_gamma 90.000 _cell_length_a 10.8280 _cell_length_b 7.5350 _cell_length_c 18.8290 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file ci2981Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vvr10 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.79 _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 2 0 0 567.52 567.65 1.96 o 4 0 0 321.46 292.80 2.08 o 6 0 0 3792.62 4015.59 9.52 o 8 0 0 892.19 903.97 5.41 o 10 0 0 818.52 753.54 5.82 o 12 0 0 173.21 174.00 3.42 o 1 1 0 2803.72 2860.83 74.50 o 2 1 0 3431.00 3247.10 59.27 o 3 1 0 2330.78 2315.69 34.69 o 4 1 0 137.56 125.22 1.04 o 5 1 0 278.61 263.59 2.60 o 6 1 0 455.20 420.62 6.45 o 7 1 0 480.18 475.26 5.35 o 8 1 0 12.26 13.55 0.49 o 9 1 0 37.84 43.11 0.92 o 10 1 0 98.50 101.15 1.94 o 11 1 0 82.45 77.42 1.50 o 12 1 0 27.06 23.49 0.89 o 0 2 0 22109.43 22899.79 16.54 o 1 2 0 10741.97 10964.67 11.19 o 2 2 0 7901.82 7940.86 10.02 o 3 2 0 0.30 0.81 0.59 o 4 2 0 997.42 1100.15 4.43 o 5 2 0 627.79 572.45 3.55 o 6 2 0 1381.70 1465.07 6.15 o 7 2 0 34.32 32.03 0.96 o 8 2 0 335.76 310.97 3.41 o 9 2 0 606.52 573.75 4.92 o 10 2 0 13.77 9.09 1.00 o 11 2 0 38.51 34.42 1.35 o 12 2 0 1.25 1.45 1.56 o 1 3 0 231.93 289.52 2.20 o 2 3 0 815.94 759.79 3.62 o 3 3 0 191.84 193.57 2.03 o 4 3 0 42.38 37.35 1.00 o 5 3 0 0.51 7.66 0.55 o 6 3 0 94.55 82.62 1.76 o 7 3 0 3.02 3.98 0.65 o 8 3 0 1.39 4.51 0.73 o 9 3 0 5.36 6.26 0.79 o 10 3 0 72.30 74.54 1.97 o 11 3 0 12.79 10.41 1.11 o 12 3 0 1.86 -1.15 1.56 o 0 4 0 45.23 42.16 1.19 o 1 4 0 753.99 881.96 4.38 o 2 4 0 1454.53 1556.98 5.99 o 3 4 0 103.29 95.43 1.76 o 4 4 0 1543.27 1597.80 6.62 o 5 4 0 34.60 25.83 0.76 o 6 4 0 4.49 8.81 0.69 o 7 4 0 174.01 183.01 2.90 o 8 4 0 278.41 254.29 3.51 o 9 4 0 17.34 17.47 1.00 o 10 4 0 2.03 0.72 1.55 o 11 4 0 27.25 23.67 1.32 o 1 5 0 71.98 69.23 1.63 o 2 5 0 101.62 103.13 1.97 o 3 5 0 42.95 54.93 1.58 o 4 5 0 8.41 10.47 0.75 o 5 5 0 179.35 168.34 2.66 o 6 5 0 23.52 20.85 0.89 o 7 5 0 64.67 60.85 1.75 o 8 5 0 13.77 14.53 1.04 o 9 5 0 134.63 136.10 3.06 o 10 5 0 38.06 36.47 1.36 o 0 6 0 26.45 27.00 0.90 o 1 6 0 216.19 241.38 3.12 o 2 6 0 485.00 496.19 4.41 o 3 6 0 69.65 59.82 1.76 o 4 6 0 262.74 256.87 3.43 o 5 6 0 1.34 1.64 1.24 o 6 6 0 26.77 26.74 1.10 o 7 6 0 85.00 84.76 2.52 o 8 6 0 26.08 25.89 1.27 o 9 6 0 1.33 0.00 1.70 o 1 7 0 46.92 46.15 1.32 o 2 7 0 6.69 8.43 1.00 o 3 7 0 132.48 136.59 2.90 o 4 7 0 5.64 6.74 1.00 o 5 7 0 0.29 0.70 1.45 o 6 7 0 47.16 46.93 1.43 o 7 7 0 4.70 1.63 1.73 o 0 8 0 3.34 2.95 1.13 o 1 8 0 6.42 3.85 1.15 o 2 8 0 0.15 2.09 1.11 o 3 8 0 143.91 133.14 3.21 o 4 8 0 56.41 46.44 1.56 o 5 8 0 32.50 34.44 1.45 o -11 0 1 49.55 65.23 1.96 o -9 0 1 93.26 95.88 2.15 o -7 0 1 62.88 50.77 1.43 o -5 0 1 981.56 1183.64 4.61 o -3 0 1 6059.80 5858.53 7.91 o -1 0 1 934.64 857.33 1.79 o 1 0 1 9976.38 9068.54 6.62 o 3 0 1 98.63 75.30 1.00 o 5 0 1 10308.27 10899.86 14.45 o 7 0 1 582.29 551.74 3.90 o 9 0 1 257.02 261.42 3.28 o 11 0 1 60.17 46.06 1.44 o -12 1 1 157.76 150.76 2.29 o -11 1 1 269.37 272.04 2.75 o -10 1 1 8.86 9.19 1.34 o -9 1 1 55.92 50.06 1.06 o -8 1 1 64.62 54.90 1.79 o -7 1 1 736.98 709.63 25.67 o -6 1 1 138.91 139.93 1.37 o -5 1 1 609.77 607.99 5.30 o -4 1 1 552.13 514.71 4.13 o -3 1 1 336.64 378.40 5.06 o -2 1 1 899.77 912.50 9.80 o -1 1 1 4996.43 5193.26 30.96 o 0 1 1 9.20 9.99 0.15 o 1 1 1 917.05 931.25 33.82 o 2 1 1 2880.62 2812.79 76.14 o 3 1 1 2058.97 2039.96 45.18 o 4 1 1 2422.69 2295.76 22.51 o 5 1 1 70.63 97.34 1.42 o 6 1 1 10.19 6.18 0.53 o 7 1 1 3.23 6.10 0.41 o 8 1 1 151.95 147.11 2.03 o 9 1 1 66.98 69.25 1.38 o 10 1 1 48.90 53.55 1.09 o 11 1 1 8.73 8.63 0.74 o 12 1 1 74.42 79.43 1.61 o -12 2 1 1.97 0.35 1.54 o -11 2 1 356.80 346.29 4.52 o -10 2 1 331.35 368.09 5.12 o -9 2 1 26.81 28.97 0.99 o -8 2 1 15.16 20.05 0.80 o -7 2 1 135.45 131.21 2.16 o -6 2 1 2664.95 2659.58 8.27 o -5 2 1 1573.15 1752.56 6.12 o -4 2 1 1001.72 1106.80 4.45 o -3 2 1 845.46 822.26 3.48 o -2 2 1 165.22 133.26 1.39 o -1 2 1 4091.39 4397.08 6.92 o 0 2 1 4310.41 4229.39 173.59 o 1 2 1 11141.27 10831.72 11.27 o 2 2 1 295.03 300.74 2.00 o 3 2 1 186.90 207.62 1.83 o 4 2 1 703.03 817.72 3.86 o 5 2 1 20.07 40.86 1.08 o 6 2 1 1260.10 1233.19 5.68 o 7 2 1 853.52 850.95 5.12 o 8 2 1 80.78 67.76 1.86 o 9 2 1 242.53 210.37 3.13 o 10 2 1 29.88 37.41 1.23 o 11 2 1 165.57 159.39 3.14 o 12 2 1 0.23 0.35 1.50 o -12 3 1 23.21 16.48 1.20 o -11 3 1 12.95 13.94 1.16 o -10 3 1 0.30 2.29 1.37 o -9 3 1 82.91 79.91 2.19 o -8 3 1 6.06 6.48 0.75 o -7 3 1 18.54 16.57 0.78 o -6 3 1 6.67 9.14 0.64 o -5 3 1 236.58 236.39 2.53 o -4 3 1 470.81 469.37 3.26 o -3 3 1 4952.20 4900.76 9.74 o -2 3 1 95.53 93.22 1.42 o -1 3 1 753.28 799.53 3.57 o 0 3 1 69.59 78.74 14.94 o 1 3 1 1059.91 1013.26 4.03 o 2 3 1 184.19 253.68 2.16 o 3 3 1 324.23 370.80 2.74 o 4 3 1 1.28 1.37 0.79 o 5 3 1 702.05 686.51 4.24 o 6 3 1 68.20 74.43 1.73 o 7 3 1 160.71 150.86 2.47 o 8 3 1 87.38 83.92 2.11 o 9 3 1 80.97 74.63 2.11 o 10 3 1 124.59 111.18 2.71 o 11 3 1 143.01 148.31 3.25 o 12 3 1 2.15 1.63 1.61 o -11 4 1 152.56 152.56 3.41 o -10 4 1 13.30 12.61 1.10 o -9 4 1 8.09 13.17 0.98 o -8 4 1 426.25 405.77 4.32 o -7 4 1 656.09 635.50 4.96 o -6 4 1 121.34 102.17 2.13 o -5 4 1 174.66 163.94 2.39 o -4 4 1 351.55 343.46 3.18 o -3 4 1 96.93 121.01 1.91 o -2 4 1 6240.47 6230.05 12.01 o -1 4 1 327.69 364.24 2.91 o 0 4 1 11.83 14.90 0.42 o 1 4 1 1779.18 1863.81 6.39 o 2 4 1 3004.75 2878.22 8.15 o 3 4 1 127.65 148.93 2.10 o 4 4 1 1482.16 1550.95 6.55 o 5 4 1 211.09 212.22 2.69 o 6 4 1 59.17 49.29 1.39 o 7 4 1 411.86 398.15 4.08 o 8 4 1 183.11 178.28 3.06 o 9 4 1 14.53 10.72 0.96 o 10 4 1 170.55 164.31 3.28 o 11 4 1 30.62 36.33 1.39 o -10 5 1 4.16 3.95 1.11 o -9 5 1 29.91 28.30 1.22 o -8 5 1 189.67 183.18 3.25 o -7 5 1 19.46 16.77 0.92 o -6 5 1 4.89 5.49 0.75 o -5 5 1 36.91 31.71 0.91 o -4 5 1 26.51 30.20 0.94 o -3 5 1 51.12 60.53 1.70 o -2 5 1 10.24 10.69 0.71 o -1 5 1 34.49 38.41 1.19 o 0 5 1 456.95 493.64 2.65 o 1 5 1 50.41 57.00 1.58 o 2 5 1 171.78 183.66 2.49 o 3 5 1 17.23 18.97 0.77 o 4 5 1 285.95 261.25 3.14 o 5 5 1 1.04 2.09 1.09 o 6 5 1 5.49 6.87 0.74 o 7 5 1 4.13 3.90 0.81 o 8 5 1 78.73 81.37 2.44 o 9 5 1 56.42 50.40 1.60 o 10 5 1 43.98 46.10 1.48 o -9 6 1 4.29 3.57 1.10 o -8 6 1 54.40 49.83 1.53 o -7 6 1 70.95 75.82 2.06 o -6 6 1 24.65 26.49 1.14 o -5 6 1 0.69 0.52 1.24 o -4 6 1 2.59 3.36 0.82 o -3 6 1 796.29 748.07 5.48 o -2 6 1 731.74 736.97 5.33 o -1 6 1 26.30 23.18 0.92 o 0 6 1 67.77 74.36 1.40 o 1 6 1 498.28 481.92 4.30 o 2 6 1 64.61 66.40 1.71 o 3 6 1 1334.93 1307.62 7.20 o 4 6 1 0.24 0.88 1.31 o 5 6 1 20.76 20.15 0.95 o 6 6 1 39.30 37.01 1.23 o 7 6 1 40.09 44.05 1.34 o 8 6 1 113.76 104.07 2.86 o 9 6 1 15.02 14.64 1.30 o -8 7 1 2.75 2.85 1.72 o -7 7 1 9.30 9.30 1.13 o -6 7 1 2.56 -0.28 1.63 o -5 7 1 22.80 22.18 1.19 o -4 7 1 9.35 10.15 1.03 o -3 7 1 10.31 8.99 1.07 o -2 7 1 50.48 48.87 1.48 o -1 7 1 100.60 103.24 2.56 o 0 7 1 43.36 44.41 0.95 o 1 7 1 0.36 2.58 1.36 o 2 7 1 65.59 67.54 1.90 o 3 7 1 110.64 110.25 2.66 o 4 7 1 0.65 -1.16 1.48 o 5 7 1 71.62 70.21 2.05 o 6 7 1 0.02 -1.29 1.51 o 7 7 1 19.22 18.71 1.22 o -5 8 1 8.30 6.64 1.19 o -4 8 1 85.62 80.28 2.38 o -3 8 1 112.81 99.70 2.55 o -2 8 1 97.25 110.57 2.97 o -1 8 1 153.87 160.41 3.31 o 0 8 1 85.98 89.94 2.75 o 1 8 1 19.05 21.31 1.28 o 2 8 1 177.91 171.58 3.53 o 3 8 1 13.36 13.48 1.18 o 4 8 1 40.75 37.71 1.43 o 5 8 1 0.29 1.33 1.70 o -12 0 2 154.82 162.42 3.37 o -10 0 2 421.16 368.32 4.16 o -8 0 2 88.61 85.75 1.86 o -6 0 2 991.30 1020.14 4.80 o -4 0 2 5469.69 5287.33 8.80 o -2 0 2 691.80 601.87 2.14 o 0 0 2 6607.70 6754.61 6.26 o 2 0 2 1101.94 1049.19 2.91 o 4 0 2 2037.02 1956.95 5.42 o 6 0 2 1149.06 1192.49 5.27 o 8 0 2 437.82 413.96 3.78 o 10 0 2 274.71 228.73 3.41 o 12 0 2 301.97 306.98 4.48 o -12 1 2 7.88 9.24 1.09 o -11 1 2 26.61 25.37 0.96 o -10 1 2 67.09 67.34 1.29 o -9 1 2 40.93 42.58 1.20 o -8 1 2 8.96 8.87 0.50 o -7 1 2 390.13 355.46 2.28 o -6 1 2 180.22 155.01 1.42 o -5 1 2 1302.13 1239.81 8.90 o -4 1 2 125.90 124.07 1.05 o -3 1 2 2009.11 1954.50 20.23 o -2 1 2 2667.18 2744.20 10.19 o -1 1 2 1001.98 1003.82 3.35 o 0 1 2 3744.94 3761.64 50.55 o 1 1 2 789.52 797.83 25.98 o 2 1 2 6358.48 6093.63 192.96 o 3 1 2 577.73 531.32 9.94 o 4 1 2 172.10 196.43 2.87 o 5 1 2 0.60 2.54 1.41 o 6 1 2 238.68 237.80 1.77 o 7 1 2 1.48 4.22 0.41 o 8 1 2 30.03 30.55 0.64 o 9 1 2 177.24 173.55 1.98 o 10 1 2 56.77 48.47 1.50 o 11 1 2 239.12 238.30 2.66 o 12 1 2 6.69 7.23 1.28 o -12 2 2 11.65 12.52 1.10 o -11 2 2 18.01 23.95 1.16 o -10 2 2 152.47 144.89 2.89 o -9 2 2 443.71 410.04 4.16 o -8 2 2 36.58 34.56 1.07 o -7 2 2 26.48 23.76 0.76 o -6 2 2 4.50 7.38 0.60 o -5 2 2 1311.58 1272.44 5.25 o -4 2 2 57.24 58.68 1.22 o -3 2 2 1335.29 1347.20 4.49 o -2 2 2 880.55 885.46 3.35 o -1 2 2 30551.09 31808.91 21.13 o 0 2 2 1103.69 1283.36 66.68 o 1 2 2 7928.89 7617.36 9.57 o 2 2 2 1596.67 1550.63 4.49 o 3 2 2 883.21 810.62 3.56 o 4 2 2 1287.27 1246.06 4.84 o 5 2 2 3720.03 3848.78 9.28 o 6 2 2 10.64 10.91 0.61 o 7 2 2 8.93 9.27 0.65 o 8 2 2 36.27 36.14 1.10 o 9 2 2 476.26 432.60 4.36 o 10 2 2 0.00 2.64 1.34 o 11 2 2 69.82 65.57 2.03 o 12 2 2 11.15 9.56 1.15 o -12 3 2 6.52 4.15 1.08 o -11 3 2 19.44 15.58 1.17 o -10 3 2 157.64 154.61 2.99 o -9 3 2 4.99 5.41 0.79 o -8 3 2 234.81 214.47 3.03 o -7 3 2 30.19 31.02 0.93 o -6 3 2 1101.70 1106.56 5.72 o -5 3 2 22.48 20.38 0.66 o -4 3 2 22.99 23.47 0.69 o -3 3 2 0.14 4.74 0.54 o -2 3 2 889.84 890.55 3.95 o -1 3 2 52.45 48.78 1.10 o 0 3 2 183.04 179.80 9.70 o 1 3 2 13.34 12.03 0.45 o 2 3 2 376.37 392.08 2.69 o 3 3 2 27.12 28.01 0.87 o 4 3 2 64.03 59.37 1.34 o 5 3 2 178.36 168.39 2.22 o 6 3 2 108.53 95.64 1.93 o 7 3 2 2.20 1.44 1.08 o 8 3 2 44.41 46.14 1.36 o 9 3 2 6.48 8.49 0.83 o 10 3 2 279.04 286.96 3.98 o 11 3 2 22.98 32.10 1.29 o -11 4 2 0.02 0.30 1.61 o -10 4 2 23.44 23.46 1.17 o -9 4 2 79.09 79.99 2.31 o -8 4 2 49.40 52.85 1.51 o -7 4 2 105.69 101.27 2.30 o -6 4 2 16.17 18.21 0.79 o -5 4 2 1030.09 979.95 5.48 o -4 4 2 22.59 27.78 0.83 o -3 4 2 39.82 45.26 1.32 o -2 4 2 2821.57 3021.86 8.35 o -1 4 2 909.32 1124.29 5.00 o 0 4 2 1798.84 1793.66 83.93 o 1 4 2 96.55 88.47 1.58 o 2 4 2 0.03 0.63 0.85 o 3 4 2 695.20 702.33 4.28 o 4 4 2 1095.54 1120.94 5.63 o 5 4 2 7.51 12.60 0.68 o 6 4 2 2.65 1.63 1.04 o 7 4 2 320.27 295.99 3.57 o 8 4 2 141.24 144.28 2.79 o 9 4 2 9.77 5.01 0.95 o 10 4 2 0.02 -0.18 1.58 o 11 4 2 1.46 3.80 1.05 o -10 5 2 1.25 2.12 1.56 o -9 5 2 49.51 48.43 1.42 o -8 5 2 1.73 1.73 1.44 o -7 5 2 7.76 11.15 0.86 o -6 5 2 12.50 9.98 0.80 o -5 5 2 217.93 209.85 2.97 o -4 5 2 377.92 390.94 3.74 o -3 5 2 162.97 159.28 2.43 o -2 5 2 144.21 147.59 2.29 o -1 5 2 39.55 43.34 1.22 o 0 5 2 18.52 19.11 0.50 o 1 5 2 7.41 7.71 0.62 o 2 5 2 150.85 149.64 2.30 o 3 5 2 50.35 42.06 1.30 o 4 5 2 93.09 98.05 2.13 o 5 5 2 91.96 100.08 2.16 o 6 5 2 56.86 62.08 1.71 o 7 5 2 104.79 102.45 2.47 o 8 5 2 0.79 -0.75 1.38 o 9 5 2 30.80 30.46 1.31 o 10 5 2 18.30 13.18 1.20 o -9 6 2 3.59 2.46 1.56 o -8 6 2 339.16 340.20 4.59 o -7 6 2 49.57 43.65 1.35 o -6 6 2 6.37 7.26 1.02 o -5 6 2 34.11 36.77 1.17 o -4 6 2 108.12 107.68 2.45 o -3 6 2 95.32 96.61 2.40 o -2 6 2 711.18 730.38 5.34 o -1 6 2 196.83 192.91 2.88 o 0 6 2 15.89 14.15 0.85 o 1 6 2 45.43 51.60 1.56 o 2 6 2 3.69 4.08 0.76 o 3 6 2 104.10 108.24 2.43 o 4 6 2 0.07 0.32 1.22 o 5 6 2 8.48 11.59 0.85 o 6 6 2 7.43 9.87 0.95 o 7 6 2 167.26 154.10 3.12 o 8 6 2 40.34 35.91 1.37 o 9 6 2 2.37 1.89 1.72 o -8 7 2 4.48 2.27 1.83 o -7 7 2 22.46 26.03 1.30 o -6 7 2 92.32 91.40 2.67 o -5 7 2 5.72 6.25 1.01 o -4 7 2 0.51 2.53 1.49 o -3 7 2 0.31 1.24 1.49 o -2 7 2 1.48 3.55 1.01 o -1 7 2 275.15 288.77 3.80 o 0 7 2 0.62 0.71 0.98 o 1 7 2 30.05 29.15 1.08 o 2 7 2 112.73 119.40 2.73 o 3 7 2 42.81 40.26 1.32 o 4 7 2 29.98 29.32 1.24 o 5 7 2 17.21 19.95 1.13 o 6 7 2 12.74 13.61 1.14 o 7 7 2 48.76 50.39 1.50 o -5 8 2 86.53 94.62 2.51 o -4 8 2 22.02 16.83 1.36 o -3 8 2 233.18 224.04 3.96 o -2 8 2 76.99 66.89 1.95 o -1 8 2 17.84 22.49 1.29 o 0 8 2 0.95 1.44 1.18 o 1 8 2 0.07 1.57 1.02 o 2 8 2 38.57 37.00 1.47 o 3 8 2 27.09 30.36 1.34 o 4 8 2 0.37 0.00 1.65 o 5 8 2 47.34 49.05 1.57 o -11 0 3 169.98 167.39 3.15 o -9 0 3 102.74 106.18 2.26 o -7 0 3 3590.73 3495.71 9.81 o -5 0 3 4217.98 4250.94 8.96 o -3 0 3 162.15 148.31 1.38 o -1 0 3 1079.26 974.40 2.51 o 1 0 3 2890.95 2751.01 4.42 o 3 0 3 348.03 328.54 2.05 o 5 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