#------------------------------------------------------------------------------
#$Date: 2018-01-28 02:19:39 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548813.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_1548813
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U.
;
_journal_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_year                    2018
_chemical_formula_structural     'Co (N C N H)2'
_chemical_formula_sum            'C2 H2 Co N4'
_chemical_name_structure_type    Ni(HNCN)2
_chemical_name_systematic        'Cobalt bis(cyanamide)'
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2014-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.5694(2)
_cell_length_b                   8.8057(2)
_cell_length_c                   3.2621(1)
_cell_measurement_temperature    293.
_cell_volume                     188.707(9)
_exptl_crystal_density_diffrn    2.48
_refine_ls_R_factor_all          0.008
_cod_data_source_file            Co(NCNH)2.cif
_cod_data_source_block           236413-ICSD
_cod_original_cell_volume        188.71
_cod_original_formula_sum        'C2 H2 Co1 N4'
_cod_database_code               1548813
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, -y+1/2, z+1/2'
2 '-x+1/2, y+1/2, z+1/2'
3 'x, y, -z'
4 '-x, -y, -z'
5 '-x+1/2, y+1/2, -z+1/2'
6 'x+1/2, -y+1/2, -z+1/2'
7 '-x, -y, z'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co2+ 2 a 0 0 0 0.025(3) 1. 0
N1 N3- 4 g 0.2809(4) 0.5312(3) 0 0.021(2) 1. 0
N2 N3- 4 g 0.0821(4) 0.7691(3) 0 0.022(2) 1. 0
C1 C4+ 4 g 0.8283(6) 0.3450(4) 0 0.019(2) 1. 0
H1 H1+ 4 g 0.8083(12) 0.5634(9) 0 0.040(5) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2
N3- -3
C4+ 4
H1+ 1
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 2013 149 153
