#------------------------------------------------------------------------------
#$Date: 2017-03-27 15:38:39 +0200 (lun 27 de mar de 2017) $
#$Revision: 194546 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101725.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_2101725
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C4 H9 Br5 Sn, 2(C4 H12 N)'
_chemical_formula_sum            'C12 H33 Br5 N2 Sn'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 90.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.277(4)
_cell_length_b                   11.669(2)
_cell_length_c                   14.163(3)
_cell_volume                     2359.5(9)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_DAWWIH01
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

  Added moiety chemical formula from Marsh (1997) paper. The summary
  chemical formula is calculated from moiety formula using 'AdHocParser'
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Removing two atoms which were symmetric equivalents of the atoms from
  the asymmetric unit.

  Andrius Merkys
  2013-11-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2101725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,-y,-1/2+z
-1/2-x,-1/2-y,-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sn1 .0 .2115 .25 Sn 0
Br1 .0 .4312 .25 Br 0
Br2 .0316 .2146 .4382 Br 0
Br3 -.1857 .2246 .2806 Br 0
N1 .278 .000 .500 N 0
C1 .198 -.076 .472 C 3
C2 .252 .073 .584 C 3
C3 .358 -.078 .538 C 3
C4 .306 .075 .417 C 3
loop_
_atom_type_symbol
C
Br
N
Sn
