#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181283 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236169.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_2236169_Fobs loop_ _publ_author_name 'Fan, Chong-Guang' 'Chen, Jian-Cun' 'Dai, Hong' 'Wei, Yun-Hua' 'Shi, Yu-Jun' _publ_section_title ; 5-(4-Bromophenoxy)-1-methyl-3-methyl-1H-pyrazole-4-carbaldehyde-O-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime ; _journal_coeditor_code CV5348 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3122 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.549 _cell_angle_beta 69.622 _cell_angle_gamma 75.329 _cell_length_a 9.7321 _cell_length_b 9.8315 _cell_length_c 11.1656 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file cv5348Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.26 _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 2917.12 2886.93 64.43 o 2 0 0 3882.04 3768.92 28.18 o 3 0 0 877.71 868.54 12.35 o 4 0 0 1396.10 1384.42 20.67 o 5 0 0 1867.12 1778.92 43.38 o 6 0 0 1364.65 1320.84 30.76 o 7 0 0 1246.68 1224.60 85.38 o 8 0 0 1039.48 979.93 77.33 o 9 0 0 223.79 199.04 40.22 o 10 0 0 164.06 118.32 38.36 o -10 1 0 523.80 539.38 75.83 o -9 1 0 1147.46 1026.81 150.27 o -8 1 0 96.98 86.25 31.77 o -7 1 0 1723.82 1651.17 91.28 o -6 1 0 1592.19 1561.78 93.87 o -5 1 0 4159.24 3582.76 335.11 o -4 1 0 2387.21 2432.41 169.58 o -3 1 0 6499.29 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