#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:08:17 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100092.cif $
#------------------------------------------------------------------------------
#
# 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_2100092
loop_
_publ_author_name
'Richard E. Marsh'
_publ_section_title
;
 Space group P1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C17 H14 N2 O3'
_chemical_formula_sum            'C17 H14 N2 O3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                73.57
_cell_angle_beta                 82.87
_cell_angle_gamma                74.41
_cell_formula_units_Z            2
_cell_length_a                   8.1530
_cell_length_b                   8.9600
_cell_length_c                   10.4430
_cell_volume                     703.843
_cod_data_source_file            bk0148.cif
_cod_data_source_block           WEQHEF
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100092
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
O1 -0.05895 0.37925 -0.75575 O
O2 -0.16635 0.47675 -0.58240 O
O3 0.16735 0.11390 -0.72285 O
N1 0.14285 0.09365 -0.32345 N
N2 0.74655 -0.69415 -0.04760 N
C1 0.04505 0.21770 -0.41005 C
C2 0.04910 0.23140 -0.54435 C
C3 0.16085 0.11250 -0.60015 C
C4 0.27170 -0.01970 -0.50755 C
C5 0.38970 -0.14090 -0.55235 C
C6 0.48870 -0.26845 -0.46580 C
C7 0.47205 -0.27845 -0.32845 C
C8 0.35970 -0.15820 -0.28115 C
C9 0.25935 -0.02775 -0.37155 C
C10 -0.06855 0.37505 -0.62750 C
C11 0.12140 0.08915 -0.17975 C
C12 0.25610 0.14630 -0.13350 C
C13 0.57070 -0.42030 -0.23245 C
C14 0.64875 -0.40770 -0.12810 C
C15 0.73580 -0.54575 -0.03855 C
C16 0.67080 -0.70415 -0.14845 C
C17 0.58285 -0.57370 -0.24235 C
