#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102458.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_2102458
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C26 H10 O6'
_chemical_formula_sum            'C26 H10 O6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 101.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8600
_cell_length_b                   9.0980
_cell_length_c                   12.2280
_cell_volume                     1731.718
_cod_data_source_file            bk0142.cif
_cod_data_source_block           YONTOK
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) 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      C2/c
_cod_database_code               2102458
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.31592 0.11655 0.36903
O1 O 0.17598 0.07006 0.41774
C23 C 0.46163 0.38355 0.26654
C8 C 0.49801 -0.13505 0.37070
C4 C 0.44260 -0.01415 0.34167
C5 C 0.42503 0.24925 0.29243
O2 O 0.21311 0.29669 0.37228
C20 C 0.34695 0.24325 0.33254
O6 O 0.28679 0.49035 0.32530
C26 C 0.39678 -0.25375 0.46455
C9 C 0.36498 -0.01445 0.38372
C10 C 0.46596 0.11400 0.28160
C15 C 0.34264 -0.13690 0.44293
C12 C 0.28536 0.35985 0.33978
C13 C 0.22920 0.14660 0.39020
C14 C 0.47587 -0.25165 0.42950
H1 H 0.55575 -0.13520 0.35100
H2 H 0.51345 -0.33450 0.44865
H6 H 0.43280 0.47000 0.27700
H8 H 0.28895 -0.12550 0.46450
H10 H 0.38320 -0.33420 0.50725
