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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9015348
loop_
_publ_author_name
'Mosset, A.'
'Abboudi, M.'
'Galy, J.'
_publ_section_title
;
 Synthese, structure moleculaire et cristalline d'un rubeanate de
 cuivre(I): Cu Cl (C2 N2 S2 H4)1.5 (H2 O)0.45
 _cod_database_code 1008176
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              171
_journal_page_last               180
_journal_volume                  164
_journal_year                    1983
_chemical_formula_sum            'C3 H6 Cl Cu N3 O0.45 S3'
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.258
_cell_length_b                   22.686
_cell_length_c                   13.503
_cell_formula_units_Z            16
_cell_volume                     4367.640
_database_code_amcsd             0016113
_exptl_crystal_density_diffrn    1.743
_cod_duplicate_entry             1008176
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'Cu Cl S3 N3 C3 O.45 H6'
_cod_database_code               9015348
_amcsd_formula_title             'Cl Cu H6.9 N3 O0.45 S3'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,1/2+y,1/2+z
1/2-x,+y,1/2+z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
x,1/2+y,-z
1/2+x,+y,-z
-x,1/2-y,z
1/2-x,-y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 0.63260 0.15749 0.49440 1.00000
Cl1 0.49680 0.10920 0.42930 1.00000
S1 0.62010 0.17080 0.65940 1.00000
S2 0.65610 0.24140 0.40690 1.00000
S3 0.75140 0.09330 0.47010 1.00000
N1 0.44200 0.16900 0.63600 1.00000
N2 0.62000 0.17430 0.25500 1.00000
N3 0.63100 0.01020 0.51300 1.00000
C1 0.51100 0.16900 0.69500 1.00000
C2 0.63600 0.22570 0.28800 1.00000
C3 0.71500 0.02650 0.49000 1.00000
O1 0.53600 0.51200 0.24100 0.22500
O2 0.70700 0.47300 0.25900 0.22500
H1 0.37900 0.16700 0.66300 1.00000
H2 0.44800 0.16900 0.56600 1.00000
H3 0.61800 0.14000 0.29800 1.00000
H4 0.60900 0.16700 0.18500 1.00000
H5 0.61700 -0.03200 0.53000 1.00000
H6 0.58100 0.04000 0.51700 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016113
