data_16428-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                16428
_audit_creation_date               1980/12/31
_chemical_name_systematic          'Carbon Dioxide'
_chemical_formula_structural       'C O2'
_chemical_formula_sum              'C1 O2'
_publ_section_title
;
Single-Crystal Refinement of the Structure of Carbon Dioxide
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1980 36 2750 2751 ACBCAR
_publ_author_name                  'Simon, A.;Peters, K.'
_cell_length_a                     5.624(2)
_cell_length_b                     5.624(2)
_cell_length_c                     5.624(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       177.88
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_refine_ls_R_factor_all            0.041
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-z+1/2, x+1/2, y'
  2	'z+1/2, x, -y+1/2'
  3	'z, -x+1/2, y+1/2'
  4	'-z, -x, -y'
  5	'y, -z+1/2, x+1/2'
  6	'-y+1/2, z+1/2, x'
  7	'y+1/2, z, -x+1/2'
  8	'-y, -z, -x'
  9	'x+1/2, y, -z+1/2'
 10	'x, -y+1/2, z+1/2'
 11	'-x+1/2, y+1/2, z'
 12	'-x, -y, -z'
 13	'z+1/2, -x+1/2, -y'
 14	'-z+1/2, -x, y+1/2'
 15	'-z, x+1/2, -y+1/2'
 16	'z, x, y'
 17	'-y, z+1/2, -x+1/2'
 18	'y+1/2, -z+1/2, -x'
 19	'-y+1/2, -z, x+1/2'
 20	'y, z, x'
 21	'-x+1/2, -y, z+1/2'
 22	'-x, y+1/2, -z+1/2'
 23	'x+1/2, -y+1/2, -z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+	4
O2-	-2
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
C1 C4+ 4 a 0 0 0 1. 0 
O1 O2- 8 c 0.1185(3) 0.1185(3) 0.1185(3) 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
C1 C4+ 1.70(8) 1.70(8) 1.70(8) 0.20(13) 0.20(13) 0.20(13)
O1 O2- 2.30(6) 2.30(6) 2.30(6) -.32(6) -.32(6) -.32(6)
#End of data_16428-ICSD


