#------------------------------------------------------------------------------
#$Date: 2017-08-03 15:32:24 +0200 (jue 03 de ago de 2017) $
#$Revision: 199499 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103224.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_2103224
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C8 H12 Cl3 N4 S2 Sb'
_chemical_name_systematic
;
 Trichloro-bis(3-methylimidazole-2-thione-S)Sb(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.738
_cell_length_b                   23.630
_cell_length_c                   13.584
_cell_volume                     3125.800
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_63S
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

Atom coordinates were aberrant. Axes were interchanged and the coordinates
were multiplied by a 10^5 factor.
Once fixed these issues, the molecule is decently represented. miguel.
.
;
_cod_original_sg_symbol_H-M      'Pbca   '
_cod_database_code               2103224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb 0.51680(3) 0.103140(10) 0.48869(2)
Cl1 0.38816(17) 0.11773(7) 0.33423(10)
Cl2 0.71749(15) 0.17003(7) 0.43506(11)
Cl3 0.60508(15) 0.09484(6) 0.68289(10)
S1 0.37195(15) 0.18787(6) 0.53333(10)
N11 0.3331(5) 0.17797(18) 0.7325(4)
N12 0.4883(5) 0.23990(17) 0.6943(3)
C11 0.4017(6) 0.2016(2) 0.6568(4)
C12 0.4737(7) 0.2398(3) 0.7958(4)
C13 0.3785(8) 0.2017(3) 0.8182(5)
C14 0.5747(7) 0.2787(3) 0.6386(5)
S2 0.31646(15) 0.02843(7) 0.55673(11)
N21 0.1913(5) 0.0052(2) 0.3816(4)
N22 0.0800(5) 0.06464(18) 0.4692(3)
C21 0.1929(6) 0.0332(2) 0.4691(4)
C22 0.0063(7) 0.0576(3) 0.3835(4)
C23 0.0788(7) 0.0203(3) 0.3287(5)
C24 0.0395(6) 0.1017(3) 0.5475(4)
loop_
_atom_type_symbol
C
Sb
Cl
S
N
