#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111655.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_4111655
loop_
_publ_author_name
'Augusto Cingolani'
'Simona Galli'
'Norberto Masciocchi'
'Luciano Pandolfo'
'Claudio Pettinari'
'Angelo Sironi'
_publ_contact_author_address
; Dipartimento di Scienze Chimiche e Ambientali
  Universitá degli Studi dell'Insubria
  via Valleggio, 11
  22100 Como
  Italy
;
_publ_contact_author_email       norberto.masciocchi@uninsubria.it
_publ_contact_author_fax         '39 031 326 230'
_publ_contact_author_name        'Prof. Norberto Masciocchi'
_publ_contact_author_phone       '39 031 326 227'
_publ_section_title
;
 Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6144
_journal_page_last               6145
_journal_paper_doi               10.1021/ja050856+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
;
(C6 H8 N4 Cu1 O1)n
;
_chemical_formula_sum            'C6 H8 Cu N4 O'
_chemical_formula_weight         215.70
_chemical_name_common            'Hydrated Copper(II) bispyrazolate'
_chemical_name_systematic
;
 catena-aquo-(bis(μ₂-pyrazolato)-copper(ii)) 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             '20 January 2005'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9601(10)
_cell_length_b                   6.23599(29)
_cell_length_c                   7.28294(33)
_cell_volume                     770.27(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         4.5
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker AXS X-ray Generator'
_exptl_crystal_density_diffrn    1.859
_cod_data_source_file            ja0508562Brom20050209_105806.cif
_cod_data_source_block           Hydrated_Copper(II)_pyrazolate
_cod_original_cell_volume        770.263(67)
_cod_original_formula_sum        'C6 H8 Cu1 N4 O1'
_cod_database_code               4111655
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'-x, y, z'
'x, -y, -z'
'x, -y, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu Cu 4 0 0 0 1 3.061(63)
N N 16 0.08642(22) 0.13280(75) 0.15746(46) 1 5.061(63)
C1 C 16 0.14875(28) 0.25305(73) 0.09743(99) 1 5.061(63)
C2 C 8 0.18734(53) 0.3323(16) 0.25 1 5.061(63)
O O 4 0.5 0.13545(92) 0.25 1 5.061(63)
