data_66938-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                66938
_audit_creation_date               1997/11/10
_audit_update_record               1999/01/19
_chemical_name_systematic          'Cadmium Zyanide'
_chemical_formula_structural       'Cd (C N)2'
_chemical_formula_sum              'C2 Cd1 N2'
_publ_section_title
;
Design and construction of a class of scaffolding-like materials 
comprising infinite polymeric frameworks of 3Dlinked molecular rods. 
A reappraisal of the Zn (C N)2 & Cd (C N)2 structures & the synthesis 
& structure of the diamond-related framew
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 1990 112 1546 1554 JACSAT
_publ_author_name                  'Hoskins, B.F.;Robson, R.'
_cell_length_a                     6.301(1)
_cell_length_b                     6.301(1)
_cell_length_c                     6.301(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       250.17
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -4 3 m'
_symmetry_Int_Tables_number        215
_refine_ls_R_factor_all            0.028
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-z, -y, x'
  2	'-y, -x, z'
  3	'-x, -z, y'
  4	'-z, -x, y'
  5	'-y, -z, x'
  6	'-x, -y, z'
  7	'-z, y, -x'
  8	'-y, x, -z'
  9	'-x, z, -y'
 10	'-z, x, -y'
 11	'-y, z, -x'
 12	'-x, y, -z'
 13	'z, -y, -x'
 14	'y, -x, -z'
 15	'x, -z, -y'
 16	'z, -x, -y'
 17	'y, -z, -x'
 18	'x, -y, -z'
 19	'z, y, x'
 20	'y, x, z'
 21	'x, z, y'
 22	'z, x, y'
 23	'y, z, x'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C2+	2
Cd2+	2
N3-	-3
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_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Cd1 Cd2+ 1 a 0 0 0 1. 0 0.1489(4) 
Cd2 Cd2+ 1 b 0.5 0.5 0.5 1. 0 0.1402(4) 
C1 C2+ 4 e 0.1923(5) 0.1923(5) 0.1923(5) 1. 0 0.1384(5) 
N1 N3- 4 e 0.2988(4) 0.2988(4) 0.2988(4) 1. 0 0.1321(5) 

#End of data_66938-ICSD


