#------------------------------------------------------------------------------
#$Date: 2016-12-12 04:31:08 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/08/2310816.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_2310816
loop_
_publ_author_name
'Mazzi, F.'
_publ_section_title
;
 The crystal structure of cupric tetrammine sulfate monohydrate, Cu (N
 H3)4 S O4 H2 O
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              137
_journal_page_last               141
_journal_volume                  8
_journal_year                    1955
_chemical_formula_sum            'Cu H14 N4 O5 S'
_chemical_name_systematic        'Cu (N H3)4 S O4 H2 O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.07
_cell_length_b                   12.12
_cell_length_c                   10.66
_cell_volume                     913.438
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Mazzi_ACCRA9_1955_522.cif
_cod_data_source_block           H14Cu1N4O5S1
_cod_original_cell_volume        913.4384
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'H14 Cu1 N4 O5 S1'
_cod_database_code               2310816
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
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
_atom_site_attached_hydrogens
O3 O-2 0.75 0.23 0.253 1 0.0 0
Cu1 Cu+2 0.25 0.258 -0.006 1 0.0 0
N1 N-3 0.04 0.355 0.07 1 0.0 3
S1 S+6 0.75 0.112 0.252 1 0.0 0
O4 O-2 0.75 0.081 0.378 1 0.0 0
O1 O-2 0.25 0.141 0.28 1 0.0 2
O2 O-2 0.58 0.068 0.191 1 0.0 0
N2 N-3 0.04 0.346 0.439 1 0.0 3
