#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016809.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_2016809_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 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 111.290 _cell_angle_gamma 90.000 _cell_length_a 17.1120 _cell_length_b 7.6360 _cell_length_c 13.1740 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file gg3168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 239.47 _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 3 0 0 1623.53 1519.50 43.64 o 4 0 0 29847.53 29886.51 691.18 o 5 0 0 6232.10 6009.75 148.82 o 6 0 0 22137.49 21213.88 489.13 o 7 0 0 17839.19 19749.36 483.22 o 8 0 0 10061.60 9039.16 220.43 o 9 0 0 527.80 596.71 35.17 o 10 0 0 2.37 7.99 27.17 o 11 0 0 1634.93 1406.33 81.04 o 12 0 0 328.12 357.58 48.43 o 13 0 0 1142.94 1352.94 100.06 o 14 0 0 567.26 483.54 63.30 o 15 0 0 507.90 445.65 64.10 o 16 0 0 2094.52 2355.82 151.37 o 17 0 0 3224.33 3393.22 186.38 o 18 0 0 4100.80 4336.00 252.72 o 19 0 0 2002.59 1923.59 154.25 o 20 0 0 1361.48 1595.27 159.69 o 1 1 0 72.92 0.49 12.71 o 2 1 0 5395.36 5161.77 103.42 o 3 1 0 476.13 502.84 14.31 o 4 1 0 8002.96 7671.68 131.19 o 5 1 0 10161.36 10351.80 301.31 o 6 1 0 24154.70 24119.81 386.39 o 7 1 0 17073.51 17352.70 286.71 o 8 1 0 10772.93 10365.36 186.99 o 9 1 0 1737.34 1682.09 98.23 o 10 1 0 14031.18 15000.93 1164.32 o 11 1 0 8030.69 7918.22 208.70 o 12 1 0 15926.57 16516.42 1229.54 o 13 1 0 4883.19 4960.14 160.33 o 14 1 0 6621.70 7013.94 201.21 o 15 1 0 1997.80 2018.04 91.26 o 16 1 0 2361.91 2373.31 101.75 o 17 1 0 19.20 120.60 42.49 o 18 1 0 1136.59 1113.35 154.33 o 19 1 0 501.25 417.78 103.66 o 20 1 0 1231.41 1343.82 173.59 o 0 2 0 16240.32 15381.08 505.75 o 1 2 0 9731.13 9372.70 155.90 o 2 2 0 26587.69 25736.25 369.78 o 3 2 0 10200.36 10467.49 229.14 o 4 2 0 5542.06 5328.29 92.80 o 5 2 0 7710.34 7536.55 113.41 o 6 2 0 10528.49 10142.55 184.86 o 7 2 0 526.88 465.21 25.74 o 8 2 0 1993.49 2006.20 42.13 o 9 2 0 159.35 164.17 15.13 o 10 2 0 352.86 404.71 24.54 o 11 2 0 263.31 203.79 35.41 o 12 2 0 82.14 117.09 19.94 o 13 2 0 450.47 411.03 63.30 o 14 2 0 303.71 322.45 40.51 o 15 2 0 780.60 739.00 78.01 o 16 2 0 908.35 889.31 139.07 o 17 2 0 931.57 862.08 83.92 o 18 2 0 1135.18 1085.47 115.25 o 19 2 0 1634.76 1485.59 102.67 o 20 2 0 548.28 454.79 99.58 o 1 3 0 145.42 148.77 9.99 o 2 3 0 202.74 230.27 5.99 o 3 3 0 318.76 373.83 13.83 o 4 3 0 1186.84 1131.11 26.93 o 5 3 0 4633.70 4743.25 76.70 o 6 3 0 3155.11 3070.79 54.22 o 7 3 0 1437.50 1444.40 64.26 o 8 3 0 1806.00 1873.88 43.52 o 9 3 0 1038.53 1000.17 31.31 o 10 3 0 2613.97 2616.41 283.01 o 11 3 0 278.76 234.28 28.13 o 12 3 0 3359.88 3263.95 88.64 o 13 3 0 866.27 871.62 109.02 o 14 3 0 601.46 641.52 144.34 o 15 3 0 142.81 105.84 35.28 o 16 3 0 110.67 117.77 72.57 o 17 3 0 142.68 114.45 64.10 o 18 3 0 46.76 145.78 70.49 o 19 3 0 8.84 -57.70 73.53 o 0 4 0 302.93 360.61 34.85 o 1 4 0 165.65 156.80 10.31 o 2 4 0 61.73 68.05 8.79 o 3 4 0 386.39 395.44 11.91 o 4 4 0 1198.48 1353.27 47.07 o 5 4 0 74.87 133.43 10.44 o 6 4 0 653.35 620.42 19.51 o 7 4 0 36.12 42.23 12.67 o 8 4 0 156.44 189.25 17.87 o 9 4 0 166.92 136.47 20.54 o 10 4 0 1.23 12.66 29.49 o 11 4 0 1.81 4.00 20.56 o 12 4 0 279.67 231.33 25.90 o 13 4 0 19.83 5.51 26.19 o 14 4 0 435.67 500.81 47.61 o 15 4 0 92.05 105.50 50.99 o 16 4 0 108.57 78.01 55.79 o 17 4 0 99.41 70.49 67.14 o 18 4 0 12.01 -12.63 60.26 o 1 5 0 389.37 336.80 29.41 o 2 5 0 50.14 38.22 6.47 o 3 5 0 714.43 708.70 26.29 o 4 5 0 219.80 240.60 33.89 o 5 5 0 1925.37 2013.11 82.72 o 6 5 0 3498.02 3359.13 77.14 o 7 5 0 191.43 214.98 15.15 o 8 5 0 292.12 284.85 19.02 o 9 5 0 886.25 801.96 53.63 o 10 5 0 591.58 645.17 37.72 o 11 5 0 13.79 -17.58 49.71 o 12 5 0 3636.15 3591.75 177.27 o 13 5 0 636.32 614.45 69.37 o 14 5 0 1311.27 1370.68 103.58 o 15 5 0 1.91 1.60 46.99 o 16 5 0 169.54 284.69 68.73 o 17 5 0 79.55 176.15 69.05 o 0 6 0 31709.43 30246.97 1056.91 o 1 6 0 575.27 506.71 39.64 o 2 6 0 1292.33 1326.40 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1706.45 59.86 o 3 1 1 581.87 618.78 16.08 o 4 1 1 170.74 173.95 10.62 o 5 1 1 4020.54 3930.00 70.87 o 6 1 1 60.10 80.69 11.41 o 7 1 1 145.16 156.88 14.47 o 8 1 1 2182.34 2288.52 89.91 o 9 1 1 214.66 240.82 22.28 o 10 1 1 2823.65 2706.59 72.94 o 11 1 1 885.15 821.36 44.35 o 12 1 1 408.60 463.16 57.94 o 13 1 1 33.13 49.06 32.20 o 14 1 1 78.84 108.72 54.35 o 15 1 1 1746.51 1488.02 75.23 o 16 1 1 1382.82 1541.22 89.56 o 17 1 1 274.74 412.00 68.49 o 18 1 1 527.93 609.04 64.13 o 19 1 1 87.68 189.82 56.33 o 20 1 1 97.10 114.81 89.51 o -20 2 1 1198.17 1293.56 128.44 o -19 2 1 1422.69 1396.38 103.26 o -18 2 1 169.07 150.70 51.84 o -17 2 1 1485.22 1381.59 86.24 o -16 2 1 738.97 695.47 54.36 o -15 2 1 3014.08 3066.86 109.46 o -14 2 1 1551.73 1765.55 242.97 o -13 2 1 7841.94 7766.72 318.89 o -12 2 1 718.12 667.83 43.00 o -11 2 1 1215.61 1163.59 53.79 o -10 2 1 1061.97 1027.59 33.09 o -9 2 1 2013.75 1954.69 68.41 o -8 2 1 17.12 31.93 11.11 o -7 2 1 4154.04 4269.15 69.00 o -6 2 1 506.10 656.07 17.22 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