#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014242.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_2014242_Fobs loop_ _publ_author_name 'Low, John N.' 'Cobo, Justo' 'Quiroga, Jairo' 'Portilla, Jaime' 'Glidewell, Christopher' _publ_section_title ; 10-(4-Chlorophenyl)-7-methyl-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline and 2-(4-chlorophenyl)-5-methyl-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline: isomeric molecules linked into hydrogen-bonded dimers or \p-stacked chains ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o604 _journal_page_last o607 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.492 _cell_angle_beta 101.406 _cell_angle_gamma 97.981 _cell_length_a 7.0098 _cell_length_b 15.0306 _cell_length_c 17.0060 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7659 _cod_data_source_file sk1742IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04src0371' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.26 _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 88.29 14.34 4.39 o 2 0 0 55818.38 53072.61 1351.67 o 3 0 0 2.87 10.63 3.54 o 4 0 0 879.91 883.17 28.65 o 5 0 0 116.98 129.95 10.86 o 6 0 0 115.15 286.55 25.40 o 7 0 0 13.69 101.25 17.64 o 8 0 0 3.24 21.90 25.53 o -8 1 0 9.91 19.42 23.19 o -7 1 0 195.65 119.71 28.58 o -6 1 0 36.35 72.15 16.33 o -5 1 0 29.01 20.34 7.48 o -4 1 0 8462.54 8809.93 203.18 o -3 1 0 1249.76 1250.01 29.06 o -2 1 0 45813.12 45165.27 1951.90 o -1 1 0 107.63 58.73 7.24 o 1 1 0 2334.30 2035.94 52.14 o 2 1 0 2546.16 2446.15 57.73 o 3 1 0 714.77 707.07 20.20 o 4 1 0 126.91 126.78 8.78 o 5 1 0 11.81 14.06 6.47 o 6 1 0 173.30 180.24 16.80 o 7 1 0 21.82 -8.73 17.82 o 8 1 0 4.42 -34.82 34.82 o -8 2 0 230.07 212.19 37.38 o -7 2 0 395.79 369.59 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