#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/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_formula_units_Z            32
_cell_volume                     2187.913
_database_code_amcsd             0009812
_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
_amcsd_formula_title             C12H14N4
loop_
_space_group_symop_operation_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
