#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016810.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_2016810_Fobs loop_ _publ_author_name 'Rizvi, Umar Farooq' 'Siddiqui, Hamid Latif' 'Ahmad, Saeed' 'Ahmad, Matloob' 'Parvez, Masood' _publ_section_title ; Novel chalcones derived from 2-chloro-3-formyl-6-methylquinoline ; _journal_coeditor_code GG3168 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o547 _journal_page_last o549 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.700 _cell_angle_gamma 90.000 _cell_length_a 36.2280 _cell_length_b 7.3720 _cell_length_c 11.2140 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7718 _[local]_cod_data_source_file gg3168IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 396.04 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 8 0 0 31639.62 30862.79 1057.00 o 10 0 0 6434.70 5955.51 168.93 o 12 0 0 125.18 55.89 20.36 o 14 0 0 3990.13 3764.42 111.79 o 16 0 0 8692.06 7990.34 171.21 o 18 0 0 1980.88 1820.40 54.44 o 20 0 0 690.49 656.18 30.34 o 22 0 0 2254.83 2251.76 64.83 o 24 0 0 19.63 41.35 24.52 o 26 0 0 4849.06 4619.25 117.81 o 28 0 0 17155.08 17282.44 371.52 o 30 0 0 2205.97 2321.36 79.17 o 32 0 0 29331.26 30974.99 850.46 o 34 0 0 3074.78 3500.75 145.66 o 36 0 0 1007.82 930.04 69.61 o 38 0 0 155.36 147.11 45.30 o 40 0 0 1160.42 1254.39 90.39 o 42 0 0 14.34 4.16 66.91 o 44 0 0 120.00 251.63 65.04 o 46 0 0 363.38 496.81 89.35 o 3 1 0 288.49 317.86 14.65 o 5 1 0 865.48 847.43 14.67 o 7 1 0 1733.29 1746.54 22.81 o 9 1 0 73.59 78.65 5.29 o 11 1 0 480.98 383.31 8.82 o 13 1 0 6369.04 6270.33 93.92 o 15 1 0 7481.89 7548.99 97.69 o 17 1 0 1059.47 1117.97 18.47 o 19 1 0 4981.27 5050.19 97.24 o 21 1 0 2582.42 2673.07 48.66 o 23 1 0 254.55 302.61 10.97 o 25 1 0 292.52 257.64 11.95 o 27 1 0 337.54 296.10 30.14 o 29 1 0 603.20 638.93 34.23 o 31 1 0 702.57 734.48 76.57 o 33 1 0 9.03 87.10 27.12 o 35 1 0 302.30 237.99 33.34 o 37 1 0 69.05 99.67 35.19 o 39 1 0 553.25 558.03 48.34 o 41 1 0 9.08 71.80 34.71 o 43 1 0 12.20 144.81 53.31 o 45 1 0 507.70 474.40 50.61 o 0 2 0 35988.63 32288.40 1081.10 o 4 2 0 54726.79 52348.53 604.65 o 6 2 0 5812.25 5609.26 75.11 o 8 2 0 3272.20 3236.76 39.87 o 10 2 0 1805.90 1787.63 23.08 o 12 2 0 7707.24 7090.47 84.26 o 14 2 0 734.76 787.66 13.52 o 16 2 0 179.62 140.65 8.28 o 18 2 0 1337.32 1334.98 22.24 o 20 2 0 156.69 125.54 9.04 o 22 2 0 262.73 274.43 9.39 o 24 2 0 1.28 47.16 57.24 o 26 2 0 3287.41 3391.98 102.54 o 28 2 0 11126.41 11130.38 177.63 o 30 2 0 315.85 301.60 15.52 o 32 2 0 3350.41 3485.89 69.95 o 34 2 0 7468.00 7639.91 186.01 o 36 2 0 7.59 40.61 44.47 o 38 2 0 27.46 21.90 26.69 o 40 2 0 106.79 171.22 34.39 o 42 2 0 99.35 96.71 45.56 o 44 2 0 159.80 156.43 48.62 o 1 3 0 1873.15 1728.45 41.56 o 3 3 0 2903.83 2982.05 47.37 o 5 3 0 420.49 432.96 14.76 o 7 3 0 3076.74 2972.73 69.61 o 9 3 0 909.23 925.10 47.17 o 11 3 0 11682.24 11104.82 134.44 o 13 3 0 14.35 -5.09 8.03 o 15 3 0 9.85 -3.17 7.42 o 17 3 0 9749.61 9856.46 108.27 o 19 3 0 0.21 -8.23 15.58 o 21 3 0 7.39 16.88 9.61 o 23 3 0 7.85 27.52 9.87 o 25 3 0 268.20 271.36 39.27 o 27 3 0 26.57 38.66 10.53 o 29 3 0 148.86 132.23 10.08 o 31 3 0 4.72 -3.59 32.10 o 33 3 0 492.39 515.55 32.71 o 35 3 0 966.70 1016.17 67.84 o 37 3 0 78.50 31.88 34.05 o 39 3 0 456.06 571.32 54.42 o 41 3 0 663.34 604.08 82.49 o 43 3 0 555.85 598.26 165.29 o 0 4 0 434.32 575.67 24.16 o 2 4 0 297.77 351.61 29.71 o 4 4 0 6512.19 6526.82 88.07 o 6 4 0 7337.91 7608.41 100.72 o 8 4 0 1650.93 1610.80 29.67 o 10 4 0 812.14 857.35 56.10 o 12 4 0 422.70 331.89 14.32 o 14 4 0 252.14 237.20 18.80 o 16 4 0 134.00 142.74 23.48 o 18 4 0 397.43 472.13 16.68 o 20 4 0 669.73 666.36 19.06 o 22 4 0 202.33 228.98 13.66 o 24 4 0 18.48 23.25 12.93 o 26 4 0 2993.03 2953.89 59.29 o 28 4 0 402.35 394.14 19.97 o 30 4 0 49.01 -2.41 32.21 o 32 4 0 23.57 73.12 20.73 o 34 4 0 592.44 588.51 33.63 o 36 4 0 189.74 258.30 84.46 o 38 4 0 68.37 69.47 46.51 o 40 4 0 195.61 214.75 58.70 o 42 4 0 56.00 43.16 59.96 o 1 5 0 504.51 445.76 20.81 o 3 5 0 2374.90 2650.09 44.67 o 5 5 0 0.67 8.02 13.98 o 7 5 0 1234.03 1262.02 37.09 o 9 5 0 9.11 0.69 15.37 o 11 5 0 111.06 117.64 16.03 o 13 5 0 1803.30 1865.19 42.53 o 15 5 0 1364.30 1435.27 74.80 o 17 5 0 1170.79 1135.34 31.44 o 19 5 0 407.33 368.17 20.93 o 21 5 0 36.68 18.61 43.53 o 23 5 0 105.07 111.34 28.05 o 25 5 0 22.15 23.66 16.57 o 27 5 0 8.87 27.61 38.54 o 29 5 0 293.78 243.24 41.76 o 31 5 0 132.30 111.79 28.88 o 33 5 0 155.88 141.01 27.03 o 35 5 0 802.98 774.47 97.24 o 37 5 0 225.08 106.18 116.36 o 39 5 0 246.17 398.95 79.90 o 0 6 0 2971.02 2958.36 110.39 o 2 6 0 962.54 996.31 38.08 o 4 6 0 2005.09 2055.78 56.46 o 6 6 0 2790.58 2813.20 69.51 o 8 6 0 1092.05 1068.83 50.60 o 10 6 0 1013.36 973.57 36.22 o 12 6 0 2154.45 2157.44 63.48 o 14 6 0 45.80 34.36 19.73 o 16 6 0 1025.11 1074.25 38.05 o 18 6 0 5.97 -1.81 48.73 o 20 6 0 179.05 86.69 22.75 o 22 6 0 5.87 39.56 23.06 o 24 6 0 2029.45 2050.34 81.67 o 26 6 0 430.43 416.17 99.84 o 28 6 0 1254.40 1308.84 126.75 o 30 6 0 44.47 8.31 41.35 o 32 6 0 414.32 417.02 57.76 o 34 6 0 721.22 845.68 71.69 o 1 7 0 65.88 63.53 37.44 o 3 7 0 307.78 352.35 35.29 o 5 7 0 38.19 41.69 28.78 o 7 7 0 2.90 14.53 38.54 o 9 7 0 180.30 183.97 35.41 o 11 7 0 0.63 21.71 26.45 o 13 7 0 1.72 -26.91 36.58 o 15 7 0 9.27 -37.47 24.98 o 17 7 0 28.59 37.71 35.43 o 19 7 0 123.34 115.38 42.80 o 21 7 0 151.01 64.42 34.84 o 23 7 0 73.62 15.49 47.69 o 25 7 0 54.18 34.07 71.69 o 27 7 0 155.53 88.82 41.78 o 29 7 0 46.40 151.47 76.26 o 31 7 0 21.35 0.00 20.78 o 0 8 0 3250.19 3133.80 155.04 o 2 8 0 254.61 169.46 32.74 o 4 8 0 289.03 264.06 111.16 o 6 8 0 916.35 1039.74 58.08 o 8 8 0 174.79 106.11 33.11 o 10 8 0 300.03 295.08 57.24 o 12 8 0 131.23 101.62 52.88 o 14 8 0 435.00 442.79 44.88 o 16 8 0 285.01 237.99 60.26 o 18 8 0 46.98 22.55 37.97 o 20 8 0 168.69 152.95 79.27 o 22 8 0 419.90 406.25 48.08 o 24 8 0 111.41 260.80 109.09 o 1 9 0 82.67 210.84 164.56 o 3 9 0 34.69 -32.01 53.82 o 5 9 0 143.02 83.26 45.62 o 7 9 0 2.64 -0.83 41.77 o 9 9 0 13.64 0.11 73.87 o 11 9 0 21.87 -17.46 37.37 o 13 9 0 101.48 66.59 64.41 o 15 9 0 58.27 50.90 84.26 o -45 1 1 224.57 202.11 48.10 o -43 1 1 853.70 868.68 56.99 o -41 1 1 122.97 140.56 36.35 o -39 1 1 63.47 89.33 48.83 o -37 1 1 545.72 494.21 39.37 o -35 1 1 862.26 863.62 44.51 o -33 1 1 1457.47 1457.39 54.14 o -31 1 1 1293.61 1235.42 57.42 o -29 1 1 291.84 336.05 65.04 o -27 1 1 212.89 171.03 67.43 o -25 1 1 2550.26 2526.40 44.89 o -23 1 1 627.00 600.45 14.83 o -21 1 1 1778.74 1577.07 32.86 o -19 1 1 8972.46 8519.22 122.28 o -17 1 1 175.23 145.07 6.84 o -15 1 1 9501.51 9084.87 116.91 o -13 1 1 322.56 454.18 10.23 o -11 1 1 1709.84 1601.93 23.21 o -9 1 1 3011.81 2809.08 35.78 o -7 1 1 16489.31 15642.48 160.65 o -5 1 1 45263.74 42342.58 561.85 o -3 1 1 960.52 877.67 24.31 o -1 1 1 12774.97 11656.71 449.75 o 1 1 1 6331.22 6055.49 107.79 o 3 1 1 137.63 110.60 8.09 o 5 1 1 53.82 139.95 9.25 o 7 1 1 19918.73 18794.28 203.27 o 9 1 1 17043.82 15841.63 218.17 o 11 1 1 2239.96 2165.21 29.60 o 13 1 1 2412.72 2278.78 54.44 o 15 1 1 857.72 793.63 13.55 o 17 1 1 2447.85 2391.96 29.74 o 19 1 1 4.99 6.30 6.34 o 21 1 1 284.96 225.46 17.45 o 23 1 1 79.97 88.93 7.56 o 25 1 1 4784.17 4616.07 74.02 o 27 1 1 6042.96 5805.55 103.13 o 29 1 1 153.96 189.58 21.95 o 31 1 1 2074.99 2034.43 56.15 o 33 1 1 415.86 391.47 30.75 o 35 1 1 497.07 504.11 65.35 o 37 1 1 826.51 968.41 44.33 o 39 1 1 11.28 -19.06 51.84 o 41 1 1 702.47 570.36 44.99 o 43 1 1 418.48 522.21 111.37 o 45 1 1 73.80 56.70 53.32 o -44 2 1 351.53 348.34 75.95 o -42 2 1 955.37 1050.68 66.67 o -40 2 1 300.96 278.25 42.84 o -38 2 1 51.03 195.88 78.02 o -36 2 1 6629.67 7302.80 217.56 o -34 2 1 535.53 614.46 40.70 o -32 2 1 4919.86 4808.41 86.38 o -30 2 1 232.58 201.29 25.87 o -28 2 1 149.66 131.77 23.79 o -26 2 1 463.00 443.78 24.52 o -24 2 1 2358.52 2447.61 38.20 o -22 2 1 1251.02 1184.50 28.26 o -20 2 1 659.69 550.01 13.82 o -18 2 1 99.16 94.86 7.19 o -16 2 1 749.90 673.45 14.23 o -14 2 1 8022.81 7828.17 85.58 o -12 2 1 823.44 851.08 15.06 o -10 2 1 14886.31 14856.59 211.00 o -8 2 1 32428.46 31834.75 321.40 o -6 2 1 35311.21 34044.77 359.14 o -4 2 1 156849.61 155505.17 4853.42 o -2 2 1 5939.77 5503.70 66.92 o 0 2 1 1794.85 1722.20 26.36 o 2 2 1 7714.18 7687.70 101.75 o 4 2 1 24957.32 23989.91 261.09 o 6 2 1 4160.70 4108.21 61.30 o 8 2 1 529.70 401.39 10.36 o 10 2 1 2813.55 2692.87 66.18 o 12 2 1 812.63 685.65 14.32 o 14 2 1 2277.10 2273.36 33.87 o 16 2 1 658.68 713.52 15.50 o 18 2 1 5218.52 5185.46 118.23 o 20 2 1 2952.26 2890.81 41.58 o 22 2 1 372.51 390.04 10.74 o 24 2 1 9083.77 9042.01 107.20 o 26 2 1 9101.58 9230.19 119.76 o 28 2 1 4193.39 4256.29 81.30 o 30 2 1 349.46 328.51 18.82 o 32 2 1 84.71 87.62 37.30 o 34 2 1 1030.66 1093.20 53.49 o 36 2 1 1674.70 1780.35 225.55 o 38 2 1 9.07 1.89 27.11 o 40 2 1 3.59 -9.33 31.11 o 42 2 1 336.10 477.95 209.86 o 44 2 1 109.38 58.04 72.72 o -43 3 1 103.83 175.08 70.91 o -41 3 1 5.95 -29.56 51.95 o -39 3 1 279.35 152.87 55.91 o -37 3 1 26.27 81.37 34.54 o -35 3 1 193.03 267.29 89.14 o -33 3 1 2102.01 2184.71 101.09 o -31 3 1 412.38 401.98 14.54 o -29 3 1 81.37 73.11 14.44 o -27 3 1 930.05 1031.47 29.40 o -25 3 1 766.88 811.96 22.03 o -23 3 1 1502.97 1527.09 26.37 o -21 3 1 3848.30 3732.93 53.03 o -19 3 1 115.68 126.66 20.47 o -17 3 1 56.90 48.22 8.89 o -15 3 1 83.35 61.36 10.28 o -13 3 1 721.77 807.78 16.53 o -11 3 1 1854.24 1891.31 29.82 o -9 3 1 51.25 58.12 9.93 o -7 3 1 13273.33 13217.43 155.12 o -5 3 1 1613.19 1768.38 27.11 o -3 3 1 3069.21 3045.16 42.19 o -1 3 1 8909.93 8982.01 109.39 o 1 3 1 1866.94 1930.58 29.65 o 3 3 1 46.26 5.44 10.91 o 5 3 1 1089.04 1102.81 21.38 o 7 3 1 3.94 14.37 12.36 o 9 3 1 3602.76 3690.19 51.87 o 11 3 1 24.25 21.81 8.89 o 13 3 1 85.70 73.63 10.29 o 15 3 1 440.75 541.97 39.17 o 17 3 1 872.07 878.07 19.96 o 19 3 1 674.29 608.18 15.87 o 21 3 1 170.78 189.10 12.30 o 23 3 1 1.61 5.38 12.47 o 25 3 1 393.75 369.20 16.72 o 27 3 1 3291.29 3136.52 74.08 o 29 3 1 306.71 283.59 15.48 o 31 3 1 44.89 37.13 38.65 o 33 3 1 328.31 253.93 25.71 o 35 3 1 19.16 -13.20 52.78 o 37 3 1 166.32 170.83 38.86 o 39 3 1 1.96 17.99 39.48 o 41 3 1 0.95 -30.60 134.64 o 43 3 1 134.58 162.80 50.65 o -42 4 1 974.59 1104.68 108.05 o -40 4 1 1462.55 1328.27 106.72 o -38 4 1 1498.35 1554.65 87.96 o -36 4 1 4677.38 5010.37 204.64 o -34 4 1 190.43 204.45 24.93 o -32 4 1 423.33 488.32 72.93 o -30 4 1 2024.02 2114.79 45.90 o -28 4 1 1242.18 1151.89 33.92 o -26 4 1 139.25 157.77 40.52 o -24 4 1 185.53 188.70 33.35 o -22 4 1 53.19 41.72 13.51 o -20 4 1 2162.29 2071.14 36.60 o -18 4 1 31.70 10.14 10.86 o -16 4 1 3162.11 2895.14 43.19 o -14 4 1 1257.17 1238.08 28.88 o -12 4 1 40.47 35.39 11.83 o -10 4 1 9808.61 10277.32 124.15 o -8 4 1 61593.96 63407.75 686.29 o -6 4 1 3636.12 3918.85 56.06 o -4 4 1 5885.21 5849.61 76.31 o -2 4 1 25342.54 25475.33 292.08 o 0 4 1 11.39 -5.58 12.93 o 2 4 1 5180.43 5025.48 77.40 o 4 4 1 1610.40 1710.60 31.67 o 6 4 1 7283.69 7411.77 99.43 o 8 4 1 10705.96 10773.44 188.88 o 10 4 1 41.56 33.71 10.86 o 12 4 1 83.63 88.23 11.60 o 14 4 1 721.42 767.80 21.16 o 16 4 1 301.65 300.53 16.15 o 18 4 1 4217.10 4399.51 61.93 o 20 4 1 3731.44 3860.86 96.31 o 22 4 1 285.56 300.77 16.37 o 24 4 1 20555.54 21868.22 307.08 o 26 4 1 1558.31 1525.97 37.51 o 28 4 1 4.92 7.72 11.43 o 30 4 1 1919.00 1892.40 54.58 o 32 4 1 720.70 787.81 39.49 o 34 4 1 53.67 85.30 82.18 o 36 4 1 154.25 198.50 59.22 o 38 4 1 1643.96 1770.23 95.73 o 40 4 1 321.19 304.53 81.45 o -39 5 1 9.06 76.67 80.62 o -37 5 1 158.16 178.28 87.68 o -35 5 1 102.27 83.11 33.25 o -33 5 1 5.37 2.79 69.61 o -31 5 1 445.96 453.38 31.72 o -29 5 1 130.24 89.68 21.82 o -27 5 1 443.91 387.63 27.06 o -25 5 1 165.91 153.69 18.99 o -23 5 1 1012.30 1028.18 38.23 o -21 5 1 1962.60 1996.27 46.91 o -19 5 1 2.10 11.43 14.84 o -17 5 1 99.94 132.07 27.01 o -15 5 1 1278.59 1222.40 31.52 o -13 5 1 292.16 292.85 19.02 o -11 5 1 2913.40 2834.79 50.91 o -9 5 1 2537.01 2503.19 44.84 o -7 5 1 246.89 251.19 17.24 o -5 5 1 2918.50 3083.30 51.82 o -3 5 1 0.69 8.25 13.22 o -1 5 1 178.78 183.80 19.74 o 1 5 1 754.16 759.08 49.87 o 3 5 1 1233.32 1282.81 34.28 o 5 5 1 142.55 139.62 15.48 o 7 5 1 37.90 32.38 14.69 o 9 5 1 568.01 511.50 19.84 o 11 5 1 17.89 7.43 13.60 o 13 5 1 1450.83 1618.93 39.68 o 15 5 1 3.91 10.16 16.98 o 17 5 1 18.93 -9.52 47.69 o 19 5 1 8.85 -23.05 24.98 o 21 5 1 689.55 746.33 34.58 o 23 5 1 2.79 -5.27 28.05 o 25 5 1 65.79 36.04 22.41 o 27 5 1 12.53 19.74 22.68 o 29 5 1 1087.13 1108.42 52.70 o 31 5 1 74.47 71.40 44.78 o 33 5 1 0.60 25.77 24.83 o 35 5 1 121.77 179.86 42.08 o 37 5 1 58.89 44.77 40.40 o -36 6 1 371.12 490.79 54.44 o -34 6 1 382.61 325.81 52.57 o -32 6 1 15.18 0.00 20.78 o -30 6 1 94.47 25.14 48.00 o -28 6 1 26.80 -6.23 33.45 o -26 6 1 419.25 391.47 45.09 o -24 6 1 288.29 233.22 30.67 o -22 6 1 120.02 105.85 23.06 o -20 6 1 92.00 90.15 44.78 o -18 6 1 0.06 -16.25 32.10 o -16 6 1 242.49 297.95 23.31 o -14 6 1 72.44 116.68 19.69 o -12 6 1 317.59 271.84 27.22 o -10 6 1 10136.82 10151.27 171.99 o -8 6 1 1495.10 1492.08 47.39 o -6 6 1 463.51 575.20 60.15 o -4 6 1 2631.54 2779.79 115.11 o -2 6 1 869.55 885.37 35.85 o 0 6 1 628.33 579.39 74.49 o 2 6 1 182.17 196.06 24.79 o 4 6 1 318.09 325.12 25.56 o 6 6 1 745.55 741.37 32.10 o 8 6 1 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