#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308682.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_4308682
loop_
_publ_author_name
'Elisa Barea'
'M. Angustias Romero'
'Jorge A. R. Navarro'
'Juan M. Salas'
'Norberto Masciocchi'
'Simona Galli'
'Angelo Sironi'
_publ_section_title
;
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid
Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1472
_journal_page_last               1481
_journal_paper_doi               10.1021/ic048539b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H12 N6 Ni O10'
_chemical_formula_weight         410.9
_chemical_name_systematic
;
tetraaquo-bis(5-nitro-pyrimidin-2-olate)-nickel(ii) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.7807
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.502977
_cell_length_b                   11.46582
_cell_length_c                   8.750554
_cell_volume                     736.934
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'theta:theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    26.0
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             420
_refine_ls_goodness_of_fit_ref   7.86
_refine_ls_R_factor_all          0.121
_refine_ls_wR_factor_ref         0.166
_cod_data_source_file            ic048539bsi20041019_035228_2.cif
_cod_data_source_block           COMPOUND_1Ni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C8 H12 N6 O10 Ni1'
_cod_database_code               4308682
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z'
'x, y, z'
'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
Ni1 Ni 2 0 0 0 0.695273 3.952809
Ni2 Ni 2 0.5 0 0 0.304727 3.952809
O1 O 4 0.6335166 0.4343992 0.8387112 1 5.952809
O2 O 4 0.2152835 0.4383171 0.8488336 1 5.952809
N3 N 4 0.8111792 0.2533212 0.5002593 1 5.952809
C3 C 4 0.6936243 0.2491725 0.3538583 1 5.952809
C4 C 4 0.6185122 0.3520245 0.2829576 1 5.952809
C2 C 4 0.6525694 0.1431434 0.2768352 1 5.952809
N1 N 4 0.5018061 0.3499272 0.1381589 1 5.952809
N2 N 4 0.5354204 0.1390192 0.1303266 1 5.9528
