#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:46 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/48/4314828.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_4314828
loop_
_publ_author_name
'J. Jornet-Somoza'
'M. Deumal'
'M. A. Robb'
'C. P. Landee'
'M. M. Turnbull'
'R. Feyerherm'
'J. J. Novoa'
_publ_section_title
;
 First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in
 the Copper Pyrazine Dinitrate S=1/2 Antiferromagnetic Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1750
_journal_page_last               1760
_journal_paper_doi               10.1021/ic902139h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C4 H4 Cu N4 O6'
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.69166(12)
_cell_length_b                   5.10538(8)
_cell_length_c                   11.60022(18)
_cell_volume                     396.304(11)
_cod_data_source_file            ic902139h_si_002.cif
_cod_data_source_block           CuPz(NO3)2_at_2K_Pmna
_cod_original_cell_volume        396.304
_cod_database_code               4314828
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2-x,y,1/2-z
4 x,-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2+x,-y,1/2+z
8 -x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
CU1 Cu 0 0 0
O3 O 0 -0.32693 0.29713
O2 O 0 -0.40963 0.11102
N2 N 0 -0.25943 0.19615
O1 O 0 -0.01058 0.17277
C1 C 0.39437 -0.17274 -0.06492
H1 H 0.31154 -0.30899 -0.11652
N1 N 0.29468 0 0
