#------------------------------------------------------------------------------
#$Date: 2018-01-28 02:19:52 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548814.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_1548814
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     'Ni (H N C N)2'
_chemical_formula_sum            'C2 H2 N4 Ni'
_chemical_name_structure_type    Ni(HNCN)2
_chemical_name_systematic        'Nickel bis(hydrogencyanamide)'
_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             2008-02-01
_audit_update_record             2012-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.457(2)
_cell_length_b                   8.768(3)
_cell_length_c                   3.230(1)
_cell_measurement_temperature    293.
_cell_volume                     182.87(10)
_exptl_crystal_density_diffrn    2.56
_refine_ls_R_factor_all          0.042
_cod_data_source_file            Ni(NCNH)2.cif
_cod_data_source_block           172908-ICSD
_cod_original_cell_volume        182.87
_cod_original_formula_sum        'C2 H2 N4 Ni1'
_cod_database_code               1548814
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
Ni1 Ni2+ 2 a 0 0 0 .9(1) 1. 0
N1 N3- 4 g 0.288(4) 0.530(5) 0 1.2(3) 1. 0
N2 N3- 4 g 0.083(5) 0.776(4) 0 1.2(4) 1. 0
C1 C4+ 4 g 0.830(7) 0.339(5) 0 1.0(4) 1. 0
H1 H1+ 4 g 0.777(19) 0.550(15) 0 2.2(9) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2
N3- -3
C4+ 4
H1+ 1
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 2007 307 312
