data_7054164
_publ_section_title
;
 Magnetism and lattice dynamics of FeNCN compared to FeO
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4670
_journal_paper_doi               10.1039/C4NJ00097H
_journal_volume                  38
_journal_year                    2014
_chemical_formula_structural     'Fe (N C N)'
_chemical_formula_sum            'C Fe N2'
_chemical_name_structure_type    FeNCN
_chemical_name_systematic        'Iron(II) cyanamide'
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2009-08-01
_audit_update_record             2011-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   3.2689(2)
_cell_length_b                   3.2689(2)
_cell_length_c                   9.4008(12)
_cell_measurement_temperature    293.
_cell_volume                     86.996(13)
_exptl_crystal_density_diffrn    3.66
_refine_ls_R_factor_all          0.0545
_[local]_cod_data_source_file    c4nj00097h1.cif
_[local]_cod_data_source_block   419223-ICSD
_[local]_cod_chemical_formula_sum_orig 'C1 Fe1 N2'
_cod_depositor_comments          'Adding full bibliography for 7054164.cif.'
_cod_original_cell_volume        86.99
_cod_database_code               7054164
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, -z+1/2'
2 '-x+y, y, -z+1/2'
3 '-y, -x, -z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x, -x+y, z+1/2'
8 'x-y, -y, z+1/2'
9 'y, x, z+1/2'
10 'x-y, x, z+1/2'
11 'y, -x+y, z+1/2'
12 '-x, -y, z+1/2'
13 '-x, -x+y, -z'
14 'x-y, -y, -z'
15 'y, x, -z'
16 'x-y, x, -z'
17 'y, -x+y, -z'
18 '-x, -y, -z'
19 'x, x-y, z'
20 '-x+y, y, z'
21 '-y, -x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe2+ 0.0106(10) 0.0106(10) 0.0196(13) 0.0053(5) 0. 0.
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
Fe1 Fe2+ 2 a 1. 0. 0.5 0.0136(9) 1 0
N1 N3- 4 f 0.6667 0.3333 0.3795(11) 0.015(2) 1 0
C1 C4+ 2 d 0.6667 0.3333 0.25 0.012(3) 1 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2
N3- -3
C4+ 4
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 2009 1558 1561
