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#$Date: 2015-10-13 18:46:39 +0300 (Tue, 13 Oct 2015) $
#$Revision: 167331 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/29/7222909.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_7222909
loop_
_publ_author_name
'Lunelli, B.'
'Monari, M.'
_publ_section_title
;
 Molecular and crystal structure of two cyclobuten-3,4-dione derivatives:
 The dithallium salt of 1,2-dicyanimino-(Tl2CMCB) and the
 1,2-Diiodocyclobuten-3,4-Dione (I2CB)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              169
_journal_page_last               174
_journal_volume                  44
_journal_year                    1989
_chemical_formula_sum            'C4 I2 O2'
_chemical_name_systematic        'C4 O2 I2'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.997
_cell_length_b                   5.997
_cell_length_c                   39.191
_cell_volume                     1409.465
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Lunelli_ZNBSEN_1989_1771.cif
_cod_data_source_block           C4I2O2
_cod_original_cell_volume        1409.466
_cod_database_code               7222909
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+3/4
-x,-y,z+1/2
y+1/2,-x+1/2,z+1/4
x+1/2,-y+1/2,-z+1/4
y,x,-z
-x+1/2,y+1/2,-z+3/4
-y,-x,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
I2 I 0.33304 0.24087 -0.08274 1 0.0
O1 O 0.6292 0.7299 -0.1219 1 0.0
C1 C 0.7456 0.476 -0.0498 1 0.0
C4 C 0.8554 0.6791 -0.067 1 0.0
C2 C 0.5926 0.4492 -0.0748 1 0.0
O2 O 0.0054 0.7994 -0.0601 1 0.0
C3 C 0.6767 0.6437 -0.0956 1 0.0
I1 I 0.79891 0.30103 -0.00563 1 0.0
