#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014440.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_2014440_Fobs loop_ _publ_author_name 'Ku\'s, Piotr' 'Jones, Peter G.' _publ_section_title ; Quinoline-2(1H)-thione, a structure with Z' = 8 ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o865 _journal_page_last o867 _journal_volume 60 _journal_year 2004 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.014 _cell_angle_gamma 90.000 _cell_length_a 19.9772 _cell_length_b 19.9588 _cell_length_c 15.6622 _exptl_crystal_F_000 2688.00 _reflns_d_resolution_high 0.7401 _[local]_cod_data_source_file bm1582Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pochin in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 853.29 _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' 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 -6 0 -20 174.14 132.46 139.82 o -4 0 -20 99.99 125.10 139.82 o -2 0 -20 376.56 367.94 154.53 o 0 0 -20 90.10 51.51 125.10 o 2 0 -20 6949.44 7734.10 412.09 o 4 0 -20 67.91 -22.08 125.10 o 6 0 -20 1439.79 1523.27 242.84 o 8 0 -20 55.60 0.00 132.46 o 10 0 -20 354.29 478.32 183.97 o -5 1 -20 316.37 408.51 121.42 o -3 1 -20 1781.06 1946.74 182.12 o -1 1 -20 1602.00 1973.14 179.46 o 1 1 -20 38.85 14.72 88.46 o 3 1 -20 743.45 992.84 150.90 o 5 1 -20 948.37 1085.27 148.23 o 7 1 -20 96.27 20.24 99.34 o 9 1 -20 280.69 217.08 109.27 o -6 2 -20 157.11 353.22 169.25 o -4 2 -20 1309.43 1398.44 163.85 o 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2917.39 3053.76 133.77 o -5 1 -18 198.24 229.17 64.25 o -3 1 -18 480.96 616.68 113.06 o -1 1 -18 52.46 27.66 75.32 o 1 1 -18 182.41 325.18 96.16 o 3 1 -18 220.23 232.12 90.95 o 5 1 -18 3108.25 3197.74 182.12 o 7 1 -18 337.32 367.94 98.87 o 9 1 -18 1287.71 1562.08 153.44 o 11 1 -18 607.52 821.69 132.61 o 13 1 -18 1053.41 1516.39 169.05 o 15 1 -18 1468.92 1761.00 176.69 o -12 2 -18 2727.60 3139.11 160.30 o -10 2 -18 50.47 9.15 61.16 o -8 2 -18 328.97 330.28 75.57 o -6 2 -18 481.51 497.16 108.51 o -4 2 -18 1747.00 1760.98 108.69 o -2 2 -18 36.81 34.63 51.77 o 0 2 -18 1285.07 1399.53 261.24 o 2 2 -18 302.73 290.67 98.87 o 4 2 -18 848.99 920.63 127.41 o 6 2 -18 1318.48 1587.50 143.02 o 8 2 -18 2222.62 2363.40 163.85 o 10 2 -18 25.46 36.79 117.74 o 12 2 -18 215.43 273.20 103.68 o 14 2 -18 882.39 1051.64 153.44 o -11 3 -18 509.13 538.01 84.79 o -9 3 -18 562.06 541.51 79.51 o -7 3 -18 63.75 59.46 58.86 o -5 3 -18 226.39 250.37 65.57 o -3 3 -18 33.20 52.60 51.57 o -1 3 -18 361.52 371.31 68.61 o 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