#------------------------------------------------------------------------------ #$Date: 2018-09-13 20:14:28 +0300 (Thu, 13 Sep 2018) $ #$Revision: 210923 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011245.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9011245 loop_ _publ_author_name 'Marsh, R. E.' 'Herbstein, F. H.' _publ_section_title ; More space group changes ; _journal_coden_ASTM ASBSDK _journal_issue 1 _journal_name_full ; Acta Crystallographica, Section B: Structural Science ; _journal_page_first 77 _journal_page_last 88 _journal_paper_doi 10.1107/s0108768187009492 _journal_volume 44 _journal_year 1988 _chemical_formula_structural C12H14N4 _chemical_formula_sum 'C3 N' _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 89.87 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.635 _cell_length_b 26.353 _cell_length_c 6.089 _cell_volume 2187.913 _diffrn_ambient_temperature 153 _exptl_crystal_density_diffrn 1.215 _cod_original_sg_symbol_H-M 'F d d 2 1 1' _cod_original_formula_sum 'N C3' _cod_database_code 9011245 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z 1/4+x,1/4-y,1/4+z 1/4+x,3/4-y,3/4+z 3/4+x,1/4-y,3/4+z 3/4+x,3/4-y,1/4+z 1/4-x,1/4+y,1/4+z 1/4-x,3/4+y,3/4+z 3/4-x,1/4+y,3/4+z 3/4-x,3/4+y,1/4+z -x,1/2-y,1/2+z -x,-y,+z 1/2-x,1/2-y,+z 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens N14 0.29090 -0.11270 0.05230 2 N23 -0.00860 -0.06250 -0.31050 2 C17 0.04690 -0.01570 0.00430 0 C28 0.06280 -0.05400 -0.15000 0 C39 0.14650 -0.08520 -0.13520 1 C410 0.21230 -0.07710 0.03220 0 C511 0.19950 -0.03820 0.18180 1 C612 0.11680 -0.00820 0.16920 1 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0009812