#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231900.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_2231900_Fobs loop_ _publ_author_name 'Prasath, R.' 'Bhavana, P.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 1-(6,8-Dibromo-2-methylquinolin-3-yl)ethanone ; _journal_coeditor_code HB6406 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2664 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.043 _cell_angle_beta 93.330 _cell_angle_gamma 111.733 _cell_length_a 9.7549 _cell_length_b 11.1719 _cell_length_c 11.5629 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8010 _[local]_cod_data_source_file hb6406Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.92 _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, -z' 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 2201.18 2204.68 27.64 o 2 0 0 1756.21 1747.99 36.19 o 3 0 0 670.27 610.85 11.40 o 4 0 0 3399.29 3159.05 74.50 o 5 0 0 1024.65 1019.72 49.10 o 6 0 0 854.41 805.25 50.53 o 7 0 0 4545.83 4336.83 126.79 o 8 0 0 1773.24 1940.93 60.46 o 9 0 0 397.05 388.83 28.16 o 10 0 0 6805.75 6694.17 194.71 o 11 0 0 203.51 165.44 21.05 o -11 1 0 549.52 504.29 40.91 o -10 1 0 343.91 368.12 24.48 o -9 1 0 82.25 86.71 16.17 o -8 1 0 16.15 50.08 27.01 o -7 1 0 705.20 720.92 28.71 o -6 1 0 4626.96 4468.57 111.49 o -5 1 0 621.70 681.66 38.98 o -4 1 0 6874.87 7728.37 109.03 o -3 1 0 1965.79 1694.38 41.38 o -2 1 0 28073.87 20199.06 107.34 o -1 1 0 88.87 98.27 4.56 o 0 1 0 79.80 96.91 3.55 o 1 1 0 5004.21 5018.30 139.44 o 2 1 0 12475.34 12147.32 359.66 o 3 1 0 1062.33 1206.60 35.00 o 4 1 0 9911.19 9701.28 142.93 o 5 1 0 130.89 157.78 21.18 o 6 1 0 17707.23 17183.93 248.60 o 7 1 0 1039.81 1108.91 37.61 o 8 1 0 179.37 192.03 32.02 o 9 1 0 577.85 637.00 69.43 o 10 1 0 185.52 149.70 26.75 o -11 2 0 44.09 40.98 12.76 o -10 2 0 1540.84 1606.22 53.45 o -9 2 0 1382.84 1447.73 68.51 o -8 2 0 15870.95 14861.20 293.46 o -7 2 0 566.12 508.67 41.52 o -6 2 0 11096.74 10386.91 164.45 o -5 2 0 3673.02 3863.99 85.94 o -4 2 0 16.76 22.81 6.25 o -3 2 0 3838.91 3570.19 93.51 o -2 2 0 1715.83 1939.25 28.40 o -1 2 0 243.77 210.88 10.47 o 0 2 0 2399.35 2232.01 23.99 o 1 2 0 0.34 8.97 1.44 o 2 2 0 13019.33 12269.64 80.47 o 3 2 0 3219.05 3115.93 45.26 o 4 2 0 28593.74 26561.15 261.24 o 5 2 0 2588.95 2777.38 96.43 o 6 2 0 294.55 312.10 26.16 o 7 2 0 2851.44 2861.92 123.14 o 8 2 0 1173.08 1194.99 61.33 o 9 2 0 522.94 744.70 68.43 o 10 2 0 1788.33 1970.13 79.78 o -11 3 0 172.54 169.83 17.51 o -10 3 0 7813.64 7740.38 302.70 o -9 3 0 217.68 218.94 27.24 o -8 3 0 6284.47 6165.12 104.75 o -7 3 0 481.10 503.78 39.95 o -6 3 0 5104.15 4908.71 109.15 o -5 3 0 3270.99 3430.55 80.16 o -4 3 0 519.76 510.24 16.57 o -3 3 0 555.16 548.88 18.84 o -2 3 0 32089.67 28270.38 148.25 o -1 3 0 3705.52 3560.13 56.02 o 0 3 0 12976.11 11642.76 354.65 o 1 3 0 793.44 770.33 11.67 o 2 3 0 8627.46 8513.76 79.57 o 3 3 0 1586.96 1822.54 40.54 o 4 3 0 48.96 545.45 44.78 o 5 3 0 168.20 313.28 115.69 o 6 3 0 4505.55 4711.25 253.53 o 7 3 0 282.55 286.82 30.58 o 8 3 0 9282.71 9701.83 352.80 o 9 3 0 7.41 4.02 6.16 o -12 4 0 479.13 324.36 25.85 o -11 4 0 145.68 191.49 16.30 o -10 4 0 184.25 220.69 20.12 o -9 4 0 651.26 596.95 45.94 o -8 4 0 820.70 823.76 38.64 o -7 4 0 269.72 249.16 20.04 o -6 4 0 1051.23 1167.96 54.04 o -5 4 0 5573.52 5537.79 100.96 o -4 4 0 38629.45 32269.34 840.36 o -3 4 0 531.74 411.98 20.38 o -2 4 0 659.85 598.79 26.09 o -1 4 0 367.51 343.49 21.38 o 0 4 0 2395.35 2076.93 125.13 o 1 4 0 21.60 67.42 8.19 o 2 4 0 6291.24 7033.02 218.21 o 3 4 0 1155.72 1101.72 71.98 o 4 4 0 1618.05 1598.83 79.99 o 5 4 0 104.60 137.45 15.41 o 6 4 0 8528.50 9531.25 170.17 o 7 4 0 524.01 587.33 41.30 o 8 4 0 4111.20 4207.01 336.58 o 9 4 0 786.88 518.10 31.10 o -12 5 0 680.26 476.46 31.01 o -11 5 0 824.92 859.58 45.51 o -10 5 0 419.58 495.30 40.50 o -9 5 0 359.89 429.61 40.81 o -8 5 0 2887.32 2916.55 76.99 o -7 5 0 27.31 25.22 6.35 o -6 5 0 12653.23 12142.10 174.56 o -5 5 0 306.19 517.63 41.07 o -4 5 0 800.34 723.64 30.20 o -3 5 0 82.46 64.58 9.68 o -2 5 0 8499.69 7600.63 109.01 o -1 5 0 725.15 589.75 32.26 o 0 5 0 4146.31 3578.82 246.53 o 1 5 0 2147.41 2201.36 43.53 o 2 5 0 15293.59 12612.46 614.78 o 3 5 0 940.86 905.46 46.30 o 4 5 0 1199.66 1267.06 82.85 o 5 5 0 208.56 213.67 34.19 o 6 5 0 531.43 593.90 39.94 o 7 5 0 50.28 58.57 19.09 o 8 5 0 21.55 41.66 12.22 o -12 6 0 4350.17 2896.31 70.62 o -11 6 0 151.08 171.08 20.85 o -10 6 0 5952.31 6435.01 151.08 o -9 6 0 242.94 279.38 33.90 o -8 6 0 11.39 227.29 149.66 o -7 6 0 1022.40 1058.08 42.82 o -6 6 0 280.79 313.28 28.83 o -5 6 0 675.34 633.98 38.00 o -4 6 0 122.73 141.84 15.49 o -3 6 0 978.71 954.80 42.60 o -2 6 0 11369.33 9965.36 144.63 o -1 6 0 580.54 549.47 35.22 o 0 6 0 27652.65 23547.96 241.34 o 1 6 0 576.01 519.39 37.27 o 2 6 0 71.77 75.88 14.98 o 3 6 0 0.53 13.44 6.14 o 4 6 0 2257.42 2355.80 130.91 o 5 6 0 73.86 151.26 29.65 o 6 6 0 2299.43 2616.30 113.96 o 7 6 0 173.84 230.29 29.66 o -11 7 0 679.08 600.00 123.74 o -10 7 0 1925.70 2209.35 89.50 o -9 7 0 6.01 10.19 8.04 o -8 7 0 331.49 312.45 37.78 o -7 7 0 706.99 699.28 36.13 o -6 7 0 8130.29 7402.61 109.31 o -5 7 0 618.61 543.94 36.92 o -4 7 0 5153.11 4460.91 98.04 o -3 7 0 60.78 57.62 12.18 o -2 7 0 4502.44 4025.64 103.31 o -1 7 0 20.35 52.39 12.17 o 0 7 0 247.88 236.44 26.93 o 1 7 0 2828.11 2558.70 125.76 o 2 7 0 1659.25 1509.82 46.06 o 3 7 0 691.24 747.62 50.72 o 4 7 0 5542.98 6372.46 185.22 o 5 7 0 0.69 170.26 31.46 o 6 7 0 7371.42 8267.06 179.93 o 7 7 0 237.49 210.00 22.27 o -11 8 0 142.22 167.05 20.38 o -10 8 0 31.89 62.11 15.41 o -9 8 0 897.26 996.75 66.53 o -8 8 0 7255.69 7413.09 187.96 o -7 8 0 3339.83 3791.15 216.32 o -6 8 0 3186.38 3055.51 135.25 o -5 8 0 184.66 202.95 18.95 o -4 8 0 868.52 785.71 28.47 o -3 8 0 709.26 596.26 29.80 o -2 8 0 363.60 323.02 33.03 o -1 8 0 170.23 160.02 35.85 o 0 8 0 640.84 620.43 33.49 o 1 8 0 3.67 7.86 4.57 o 2 8 0 9326.82 9537.05 161.21 o 3 8 0 551.39 564.69 41.24 o 4 8 0 5286.32 5495.31 160.52 o 5 8 0 550.53 622.65 49.45 o 6 8 0 775.56 896.09 47.10 o -11 9 0 40.78 39.20 9.51 o -10 9 0 5546.19 6404.40 145.68 o -9 9 0 492.15 550.66 49.56 o -8 9 0 1065.15 1160.70 76.68 o -7 9 0 166.23 168.16 18.46 o -6 9 0 3017.09 3120.82 80.32 o -5 9 0 399.97 435.31 25.35 o -4 9 0 856.34 961.66 42.96 o -3 9 0 125.14 143.49 13.43 o -2 9 0 16580.31 13653.24 479.77 o -1 9 0 377.14 332.97 21.47 o 0 9 0 3203.15 2863.47 107.65 o 1 9 0 1086.14 1045.20 52.20 o 2 9 0 141.64 165.78 38.61 o 3 9 0 3.96 31.75 16.51 o 4 9 0 1.83 25.10 10.12 o 5 9 0 228.50 258.83 25.05 o -11 10 0 775.35 840.02 35.02 o -10 10 0 1.58 13.85 6.24 o -9 10 0 161.34 189.25 18.09 o -8 10 0 11.04 40.71 13.76 o -7 10 0 10.96 40.17 15.56 o -6 10 0 2825.24 2967.96 117.56 o -5 10 0 699.24 655.94 54.28 o -4 10 0 16774.01 13731.35 208.93 o -3 10 0 152.88 135.60 21.68 o -2 10 0 118.59 128.20 16.81 o -1 10 0 2494.57 2180.48 67.81 o 0 10 0 89.09 119.59 22.93 o 1 10 0 555.47 541.35 61.96 o 2 10 0 1553.45 1692.49 62.37 o 3 10 0 247.82 238.71 27.52 o 4 10 0 2744.43 2715.28 74.64 o -10 11 0 2177.36 2077.35 62.20 o -9 11 0 689.74 532.98 162.98 o -8 11 0 3341.62 3012.09 546.59 o -7 11 0 19.09 24.05 10.10 o -6 11 0 2884.90 2913.62 109.25 o -4 11 0 46.37 68.73 19.94 o -3 11 0 462.58 404.08 28.73 o -2 11 0 975.98 848.93 41.00 o -1 11 0 577.21 511.27 42.20 o 0 11 0 4219.95 4174.67 506.91 o 1 11 0 93.74 100.88 14.19 o 2 11 0 6755.91 6432.09 124.64 o -8 12 0 186.26 135.91 20.53 o -7 12 0 1469.79 1007.29 65.49 o -6 12 0 209.78 197.52 32.16 o -5 12 0 43.41 48.16 16.19 o -4 12 0 310.33 235.13 33.60 o -3 12 0 126.46 99.97 14.97 o -2 12 0 3328.74 2948.73 140.42 o -1 12 0 461.33 477.85 46.89 o 0 12 0 4186.56 4033.34 394.70 o -7 13 0 198.01 180.71 21.70 o -6 13 0 7903.75 5634.18 133.48 o -5 13 0 346.56 290.10 31.26 o -4 13 0 1552.85 1361.72 62.79 o -3 13 0 122.71 114.21 16.06 o -2 13 0 21.67 25.26 8.61 o 1 -13 1 74.69 64.93 12.91 o 2 -13 1 184.99 181.55 22.98 o 3 -13 1 2875.75 2506.03 81.30 o 4 -13 1 1160.58 876.49 53.36 o 5 -13 1 773.10 637.20 47.03 o 6 -13 1 156.73 145.48 22.37 o 7 -13 1 2492.71 1915.91 71.58 o 0 -12 1 32.45 39.32 7.27 o 1 -12 1 438.11 436.50 43.45 o 2 -12 1 1017.94 886.82 56.86 o 3 -12 1 1924.99 1496.78 80.88 o 4 -12 1 862.51 678.10 58.17 o 5 -12 1 7067.61 6065.35 178.87 o 6 -12 1 2.11 -1.14 9.54 o 7 -12 1 70.29 64.09 17.15 o 8 -12 1 672.90 418.16 35.12 o -2 -11 1 286.15 284.98 25.96 o -1 -11 1 2589.84 2493.71 293.41 o 0 -11 1 8.73 24.05 7.88 o 1 -11 1 2310.39 2009.04 60.06 o 2 -11 1 4425.66 3460.07 132.28 o 3 -11 1 2643.35 2162.50 110.21 o 4 -11 1 84.84 113.54 27.33 o 5 -11 1 617.17 578.09 62.33 o 6 -11 1 163.71 204.40 23.19 o 7 -11 1 1885.43 1993.51 159.13 o 8 -11 1 1948.31 1742.24 331.30 o 9 -11 1 3903.13 3987.01 109.26 o 10 -11 1 13.96 47.04 10.09 o -4 -10 1 1844.97 1740.80 60.35 o -3 -10 1 7958.99 7673.23 153.87 o -2 -10 1 5.48 10.25 5.53 o -1 -10 1 295.14 287.91 41.72 o 0 -10 1 505.24 441.13 41.21 o 1 -10 1 2455.51 2160.38 71.54 o 2 -10 1 30.11 51.12 24.37 o 3 -10 1 85.54 395.57 51.49 o 4 -10 1 21.96 14.99 10.16 o 5 -10 1 59.30 62.01 17.32 o 6 -10 1 1716.32 1602.28 88.60 o 7 -10 1 5035.67 5511.14 164.12 o 8 -10 1 1072.62 1034.06 205.22 o 9 -10 1 3272.30 3634.29 117.50 o 10 -10 1 17.45 18.16 7.43 o 11 -10 1 2403.59 2550.15 59.16 o -5 -9 1 3234.57 3117.30 88.16 o -4 -9 1 477.91 491.67 42.30 o -3 -9 1 523.12 545.91 37.98 o -2 -9 1 8.06 40.46 36.17 o -1 -9 1 7128.41 6972.39 166.14 o 0 -9 1 2274.20 1963.07 63.18 o 1 -9 1 4379.42 3832.06 92.84 o 2 -9 1 2197.70 1822.66 71.54 o 3 -9 1 6807.39 5872.38 106.20 o 4 -9 1 231.94 187.35 18.49 o 5 -9 1 668.37 569.00 51.30 o 6 -9 1 3524.26 3220.71 124.40 o 7 -9 1 443.65 431.76 47.21 o 8 -9 1 153.95 199.42 31.71 o 9 -9 1 1828.91 2066.63 95.11 o 10 -9 1 402.78 475.36 39.13 o 11 -9 1 2.49 9.36 4.34 o -6 -8 1 1926.05 1993.01 72.38 o -5 -8 1 12.10 18.24 11.03 o -4 -8 1 237.08 237.38 33.53 o -3 -8 1 2410.73 2256.47 133.66 o -2 -8 1 636.20 680.40 42.34 o -1 -8 1 3436.31 2897.60 123.96 o 0 -8 1 8049.34 6546.01 146.12 o 1 -8 1 17864.27 15938.95 263.88 o 2 -8 1 59.77 50.37 13.71 o 3 -8 1 311.06 252.88 28.24 o 4 -8 1 1332.44 1198.60 34.74 o 5 -8 1 3694.81 3464.39 97.18 o 6 -8 1 1490.24 1497.51 41.53 o 7 -8 1 2640.35 2631.75 112.20 o 8 -8 1 136.68 165.20 28.80 o 9 -8 1 2234.72 2341.42 218.80 o 10 -8 1 1262.91 1354.25 241.36 o 11 -8 1 3519.19 3250.80 535.69 o -7 -7 1 47.08 46.36 11.35 o -6 -7 1 1178.46 1250.64 71.39 o -5 -7 1 4225.17 4643.54 150.19 o -4 -7 1 8.78 19.70 7.90 o -3 -7 1 2369.17 2258.74 79.04 o -2 -7 1 4584.39 4399.16 100.48 o -1 -7 1 8011.75 7270.74 159.86 o 0 -7 1 1377.26 1313.09 66.54 o 1 -7 1 1454.77 1317.78 64.37 o 2 -7 1 43.60 69.18 14.11 o 3 -7 1 5894.37 5300.28 116.39 o 4 -7 1 6080.82 5542.86 110.13 o 6 -7 1 17.07 33.76 7.84 o 7 -7 1 15849.38 15611.16 305.35 o 8 -7 1 1883.60 2198.90 100.83 o 9 -7 1 497.34 653.19 53.51 o 10 -7 1 1855.77 2122.37 86.36 o 11 -7 1 128.97 163.73 45.30 o -7 -6 1 7097.67 7657.00 172.37 o -6 -6 1 49.55 76.81 20.45 o -5 -6 1 2181.35 2407.31 113.64 o -4 -6 1 404.10 446.21 36.01 o -3 -6 1 1748.80 1863.94 59.34 o -2 -6 1 4291.18 3887.91 111.88 o -1 -6 1 25.10 33.47 10.17 o 0 -6 1 95.90 111.84 17.87 o 1 -6 1 50.75 105.98 16.17 o 2 -6 1 1640.46 1639.28 62.59 o 3 -6 1 5106.14 4353.93 92.27 o 4 -6 1 4289.70 4090.72 82.74 o 5 -6 1 10176.60 9623.52 152.98 o 6 -6 1 18.34 17.82 8.10 o 7 -6 1 8325.86 8212.11 172.80 o 8 -6 1 520.11 504.51 46.01 o 9 -6 1 972.13 1083.97 66.83 o 10 -6 1 2157.27 2342.41 89.64 o 11 -6 1 2805.25 2812.90 588.77 o 12 -6 1 11.07 9.26 4.59 o -8 -5 1 969.72 1110.67 63.03 o -7 -5 1 983.49 1019.66 104.15 o -6 -5 1 12.12 30.29 11.05 o -5 -5 1 11062.08 11631.34 247.40 o -4 -5 1 4741.03 4812.26 252.96 o -3 -5 1 292.86 273.45 27.41 o -2 -5 1 1959.09 1905.75 69.40 o -1 -5 1 19475.12 18888.38 205.83 o 0 -5 1 20.84 35.87 9.06 o 1 -5 1 1972.27 2070.70 61.76 o 2 -5 1 7899.57 7373.53 110.39 o 3 -5 1 2579.05 2830.03 64.20 o 4 -5 1 2556.78 2552.31 55.14 o 5 -5 1 3650.73 3595.76 86.22 o 6 -5 1 81.74 111.98 17.40 o 7 -5 1 442.37 423.95 26.72 o 8 -5 1 3947.86 3981.28 99.79 o 9 -5 1 11123.65 11312.90 205.88 o 10 -5 1 876.42 928.96 54.57 o 11 -5 1 1842.89 2188.31 68.14 o 12 -5 1 57.93 47.51 9.79 o -9 -4 1 7.03 20.17 6.65 o -8 -4 1 191.74 151.89 18.97 o -7 -4 1 1139.27 1302.17 62.62 o -6 -4 1 835.61 1005.04 50.18 o -5 -4 1 660.04 724.22 42.66 o -4 -4 1 5228.98 5144.74 144.71 o -3 -4 1 14997.68 14607.42 187.80 o -2 -4 1 327.60 362.57 20.36 o -1 -4 1 38.48 63.73 7.33 o 0 -4 1 1316.80 1238.18 26.44 o 1 -4 1 10038.26 9131.91 863.63 o 2 -4 1 20674.15 21054.45 156.64 o 3 -4 1 530.23 577.68 24.14 o 4 -4 1 17.12 14.68 3.45 o 5 -4 1 1537.01 1470.28 53.57 o 6 -4 1 958.58 924.44 49.22 o 7 -4 1 6505.85 6243.90 189.13 o 8 -4 1 2641.94 2587.97 69.29 o 9 -4 1 1742.40 1690.45 76.77 o 10 -4 1 226.20 250.52 20.67 o 11 -4 1 3804.47 3971.22 753.14 o 12 -4 1 973.20 743.71 37.28 o -9 -3 1 1517.75 1390.27 79.21 o -8 -3 1 1.98 12.93 8.60 o -7 -3 1 400.07 432.17 39.00 o -6 -3 1 602.01 596.77 28.74 o -5 -3 1 7816.44 7370.75 172.28 o -4 -3 1 1372.04 1378.59 65.87 o -3 -3 1 1332.49 1379.62 53.24 o -2 -3 1 1.55 7.00 1.56 o -1 -3 1 13531.67 13171.16 69.15 o 0 -3 1 5773.32 5279.62 87.03 o 1 -3 1 16812.38 21067.62 1300.41 o 2 -3 1 3889.05 4544.49 59.78 o 3 -3 1 13148.31 13325.76 89.52 o 4 -3 1 1005.10 944.69 36.82 o 5 -3 1 23.01 26.87 7.89 o 6 -3 1 5117.67 5269.86 117.05 o 7 -3 1 754.65 792.67 51.49 o 8 -3 1 75.19 123.27 16.71 o 9 -3 1 185.50 315.55 31.50 o 10 -3 1 386.16 403.51 26.19 o 11 -3 1 272.27 259.39 27.42 o -10 -2 1 21.30 19.27 9.64 o -9 -2 1 1417.72 1424.63 96.18 o -8 -2 1 59.79 74.76 12.67 o -7 -2 1 876.37 930.66 43.53 o -6 -2 1 10293.13 9904.14 147.10 o -5 -2 1 1619.80 1652.82 74.47 o -4 -2 1 1337.93 1473.41 62.71 o -3 -2 1 9.17 37.63 5.73 o -2 -2 1 845.89 854.84 39.71 o -1 -2 1 8958.69 8060.78 276.26 o 0 -2 1 4376.96 4610.77 41.70 o 1 -2 1 27132.65 24649.65 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