#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/07/2100724.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_2100724
loop_
_publ_author_name
'Olovsson, G.'
'Olovsson, I.'
_publ_section_title
;
 Structure of the organic semiconducting radical cation salt
 tris(2,3,6,7-tetramethoxynaphthalene) bis(hexafluoroarsenate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              355
_journal_page_last               362
_journal_paper_doi               10.1107/S010876819100040X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         (C14H16O4)3(AsF6)2
_chemical_formula_sum            'C42 H48 As2 F12 O12'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                77.841(10)
_cell_angle_beta                 65.935(9)
_cell_angle_gamma                76.633(11)
_cell_formula_units_Z            1
_cell_length_a                   10.1564(15)
_cell_length_b                   11.0323(13)
_cell_length_c                   11.9157(12)
_cell_volume                     1175.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.52
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             570
_cod_data_source_file            ab0185.cif
_cod_data_source_block           ab0185a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1175.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H48 O12 As2 F12'
_cod_database_code               2100724
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .5893(3) .4743(2) 1.1828(2) .0360(14)
C(2) .6013(3) .3580(2) 1.1543(2) .0343(14)
C(3) .6604(3) .3362(2) 1.0269(2) .0325(13)
C(4) .7012(3) .4339(2) .9325(2) .0340(14)
C(5) .7259(3) .6580(2) .8641(3) .0360(14)
C(6) .7124(3) .7739(2) .8942(2) .0380(14)
C(7) .6588(3) .7932(2) 1.0218(3) .0391(15)
C(8) .6211(3) .6952(2) 1.1149(3) .0375(15)
C(9) .6328(3) .5749(2) 1.0867(2) .0322(13)
C(10) .6881(3) .5547(2) .9595(2) .0317(13)
C(11) .4959(5) .2732(4) 1.3652(3) .062(2)
C(12) .7321(4) .1861(3) .8858(3) .044(2)
C(13) .7899(6) .8731(4) .6851(3) .065(3)
C(14) .5920(4) .9397(3) 1.1651(3) .056(2)
O(1) .5620(2) .2549(2) 1.2376(2) .0452(11)
O(2) .6687(2) .21811(15) 1.0105(2) .0422(10)
O(3) .7436(2) .8801(2) .8132(2) .0508(12)
O(4) .6490(2) .9119(2) 1.0397(2) .0512(12)
C'(1) .9605(3) .3459(2) 1.0918(2) .0316(13)
C'(2) 1.0000(3) .2725(2) .9985(2) .0330(13)
C'(3) 1.0552(3) .3273(2) .8702(2) .0330(13)
C'(4) 1.0669(3) .4509(2) .8414(2) .0326(14)
C'(5) 1.0279(2) .5274(2) .9358(2) .0286(12)
C'(6) .9365(4) .0893(3) 1.1426(3) .048(2)
C'(7) 1.1403(6) .2931(4) .6601(3) .066(3)
O'(1) .9923(2) .15039(15) 1.0165(2) .0412(10)
O'(2) 1.0900(2) .2447(2) .7885(2) .0445(11)
As .79103(4) .31898(3) .52114(3) .0581(2)
F(1) .8233(2) .2343(2) .4062(2) .092(2)
F(2) .6981(2) .4409(2) .4536(2) .094(2)
F(3) .6329(2) .2604(2) .6063(2) .104(2)
F(4) .8846(3) .1974(2) .5870(2) .094(2)
F(5) .9492(2) .3779(2) .4337(2) .0841(14)
F(6) .7582(3) .4051(2) .6354(2) .096(2)
H(1) .547(3) .490(2) 1.279(2) .033(6)
H(2) .744(2) .417(2) .837(2) .022(6)
H(3) .765(3) .644(2) .768(2) .041(7)
H(4) .582(3) .711(2) 1.211(2) .034(7)
H(5) .483(4) .178(4) 1.409(3) .091(14)
H(6) .390(4) .332(3) 1.391(3) .080(12)
H(7) .566(3) .307(3) 1.396(3) .070(10)
H(8) .731(3) .088(3) .890(2) .038(8)
H(9) .844(3) .204(3) .842(3) .051(8)
H(10) .669(3) .242(2) .833(2) .044(8)
H(11) .803(4) .968(4) .641(4) .10(2)
H(12) .713(4) .841(3) .661(3) .064(11)
H(13) .894(3) .812(3) .654(3) .073(10)
H(14) .584(3) 1.039(3) 1.165(3) .058(9)
H(15) .664(4) .888(4) 1.211(3) .088(12)
H(16) .485(3) .913(3) 1.214(3) .068(11)
H'(1) .920(2) .304(2) 1.188(2) .027(6)
H'(2) 1.107(2) .492(2) .745(2) .028(6)
H'(3) .945(3) -.008(3) 1.135(3) .048(8)
H'(4) .824(3) .127(3) 1.191(3) .059(9)
H'(5) 1.001(3) .097(3) 1.193(3) .074(11)
H'(6) 1.157(4) .215(3) .612(3) .083(14)
H'(7) 1.242(3) .329(3) .628(3) .074(10)
H'(8) 1.058(3) .366(3) .642(3) .049(11)
