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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101483
loop_
_publ_author_name
'Corfield, P. W. R.'
'La Placa, S. J.'
_publ_section_title
;
 Structure of the charge-transfer salt
 2,2',5,5'-tetraselenafulvalene--7,7,8,8-tetracyano-<i>p</i>-quinodimethane
 (TSeF--TCNQ)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               387
_journal_paper_doi               10.1107/S0108768195012286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H8 N4 Se4'
_chemical_formula_weight         596.13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.131(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.5048(4)
_cell_length_b                   3.8724(2)
_cell_length_c                   18.5041(7)
_cell_volume                     868.92(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    11.57
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_F_000             560
_cod_data_source_file            cr0487.cif
_cod_data_source_block           cr0487a
_cod_original_cell_volume        868.9
_cod_database_code               2101483
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se(1) -.10218(2) -.19176(9) .08120(2)
Se(2) .15436(2) -.18845(10) .08874(2)
N(1) .3871(2) .5828(10) .1897(2)
N(2) .7429(2) .6146(9) .18720(10)
C(1) -.0012(3) -.3562(9) .1667(2)
C(2) .1049(3) -.3555(9) .1698(2)
C(3) .0107(2) -.0771(9) .03420(10)
C(4) .4591(2) .5029(8) .16500(10)
C(5) .6545(2) .5206(8) .16450(10)
C(6) .5442(2) .4046(9) .13090(10)
C(7) .5229(2) .2022(8) .06610(10)
C(8) .4132(2) .0883(8) .03150(10)
C(9) .6083(2) .1045(8) .03110(10)
H(1) -.036(3) -.460(11) .205(2)
H(2) .164(3) -.454(12) .208(2)
H(8) .358(3) .130(10) .056(2)
H(9) .666(3) .166(11) .057(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063267