#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016116.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_2016116_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Wagner, Pawe\/l' _publ_section_title ; Two different modes of halogen bonding in two 4-nitroimidazole derivatives ; _journal_coeditor_code SK3142 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o454 _journal_page_last o457 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.631 _cell_angle_beta 80.204 _cell_angle_gamma 71.305 _cell_length_a 6.8119 _cell_length_b 7.0301 _cell_length_c 8.5403 _exptl_crystal_F_000 180.00 _reflns_d_resolution_high 0.7164 _cod_data_source_file sk3142Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pw18s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.16 _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 2 0 0 14680.68 12491.02 1290.90 o 3 0 0 86.79 91.97 3.40 o 4 0 0 3462.35 3481.50 122.05 o 5 0 0 26.98 27.75 0.66 o 6 0 0 1065.66 1073.22 19.93 o 7 0 0 1.03 0.57 0.48 o 8 0 0 385.33 371.34 17.06 o -8 1 0 0.06 0.53 1.72 o -7 1 0 40.40 39.67 1.08 o -6 1 0 0.24 0.73 0.46 o -5 1 0 83.49 86.90 0.93 o -4 1 0 3.95 5.02 0.53 o -3 1 0 290.25 314.99 15.15 o -2 1 0 111.63 128.62 4.46 o 2 1 0 721.90 714.18 143.84 o 3 1 0 88.91 94.69 3.88 o 4 1 0 199.94 227.29 3.91 o 5 1 0 1.74 1.53 0.35 o 6 1 0 27.76 30.02 0.74 o 7 1 0 16.35 16.52 0.94 o 8 1 0 2.09 1.12 0.65 o 9 1 0 15.27 12.95 4.91 o -7 2 0 6.40 6.08 1.26 o 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