#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/19/1541945.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1541945
loop_
_publ_author_name
'Belli Dell'Amico, D.'
'Marchetti, F.'
'Labella, L.'
'Calderazzo, F.'
'Lorenzini, F.'
_publ_section_title
;
 Preparation and crystal structure of copper(I) carbonyl hydrogensulfate,
 obtained by carbonylation in sulphuric acid
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1868
_journal_page_last               1872
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'C H Cu O5 S'
_chemical_name_systematic        '(Cu (C O)) (H S O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.193
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.59
_cell_length_b                   4.898
_cell_length_c                   12.0274
_cell_volume                     503.962
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            BelliDellAmico_ZAACAB_2002_392.cif
_cod_data_source_block           C1H1Cu1O5S1
_cod_original_cell_volume        503.9616
_cod_original_formula_sum        'C1 H1 Cu1 O5 S1'
_cod_database_code               1541945
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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_occupancy
_atom_site_U_iso_or_equiv
S1 S+6 -0.11631 0.24274 0.12105 1 0.0
O5 O-2 0.037 0.3735 0.12162 1 0.0
Cu1 Cu+1 0.23246 0.25241 0.03407 1 0.0
C1 C+2 0.3962 0.1004 0.1165 1 0.0
O2 O-2 -0.1663 0.2684 0.24171 1 0.0
O3 O-2 -0.2378 0.3854 0.05288 1 0.0
O1 O-2 0.4939 -0.007 0.1639 1 0.0
O4 O-2 -0.1083 -0.0449 0.09515 1 0.0
H1 H+1 -0.124 0.172 0.285 1 0.0
