#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111656.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_4111656
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 H6 N4 Cu1)n
;
_chemical_formula_sum            'C6 H6 Cu N4'
_chemical_formula_weight         197.69
_chemical_name_common            'Copper(II) bispyrazolate'
_chemical_name_systematic
;
 catena-(bis(μ₂-pyrazolato)-copper(ii)) (beta from)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             '20 January 2005'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                90
_cell_angle_beta                 99.4756(72)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0553(11)
_cell_length_b                   7.40105(62)
_cell_length_c                   5.59697(42)
_cell_volume                     369.98(6)
_diffrn_ambient_temperature      403(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    1.774
_cod_data_source_file            ja0508562Brom20050209_105825.cif
_cod_data_source_block           Anhydrous_Copper(II)_pyrazolate
_cod_original_cell_volume        369.986(61)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C6 H6 Cu1 N4'
_cod_database_code               4111656
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x, y, 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 2 0 0 0 1 5.98(14)
N1 N 4 0.1916(18) 0.1582(13) 0.0496(23) 1 7.98(14)
C1 C 4 0.3350(18) 0.1025(19) 0.1145(32) 1 7.98(14)
C2 C 2 0.4235(29) 0.25 0.1324(42) 1 7.98(14)
N2 N 4 0.8962(19) 0.1582(12) 0.2091(16) 1 7.98(14)
C3 C 4 0.8371(25) 0.1026(17) 0.4035(28) 1 7.98(14)
C4 C 2 0.7916(29) 0.25 0.5128(36) 1 7.98(14)
