#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:01:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/23/2102395.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_2102395
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         '2(C6 H8 N), Br4 F2 Sn2'
_chemical_formula_sum            'C12 H16 Br4 F2 N2 Sn2'
_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                 94.21
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7250
_cell_length_b                   4.4020
_cell_length_c                   25.8800
_cell_volume                     2013.850
_cod_data_source_file            bk0142.cif
_cod_data_source_block           NUQXUS
_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

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

  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               2102395
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
_atom_site_attached_hydrogens
Sn1 Sn -0.06870 0.08300 -0.05910 0
Br1 Br 0.11285 0.49200 -0.01615 0
Br2 Br 0.07970 0.48400 0.13440 0
F1 F 0.18450 0.96000 0.07300 0
N1 N 0.22700 -0.04250 0.41395 3
C1 C 0.18550 -0.06800 0.36200 0
C2 C 0.21450 -0.22650 0.32500 1
C3 C 0.17700 -0.23750 0.27550 1
C4 C 0.10900 -0.09000 0.26600 1
C5 C 0.08100 0.07500 0.30550 1
C6 C 0.11900 0.09000 0.35400 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063502
