#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018180.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_2018180_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Michael, Joseph P.' _publ_section_title ; Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of endo-nitronorbornanol compounds ; _journal_coeditor_code GD3390 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o288 _journal_page_last o293 _journal_volume 67 _journal_year 2011 _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 91.825 _cell_angle_gamma 90.000 _cell_length_a 6.6517 _cell_length_b 16.0840 _cell_length_c 9.8254 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7574 _[local]_cod_data_source_file gd3390IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7a_jm14_a in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.60 _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 4 6 -10 1055.97 864.84 51.91 o 5 7 -10 3265.65 2692.11 72.94 o 4 8 -10 62.64 42.07 37.10 o 2 4 -9 1684.29 1466.53 42.88 o 4 4 -9 1092.45 877.12 45.86 o 3 5 -9 205.52 186.96 30.60 o 5 5 -9 310.27 289.42 36.11 o 2 6 -9 1497.91 1438.90 51.37 o 4 6 -9 187.97 122.05 34.12 o 6 6 -9 139.23 123.14 37.46 o 3 7 -9 766.74 717.60 49.92 o 5 7 -9 223.44 205.92 39.27 o 4 8 -9 2246.59 2011.34 65.36 o 3 9 -9 563.95 565.76 50.83 o 5 9 -9 99.09 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