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#$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000332.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_2000332
loop_
_publ_author_name
'Lindroos, S.'
'Lumme, P.'
_publ_section_title
;
 Structure of di(quinoxalinium) tetrachlorocobaltate(II) monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              872
_journal_page_last               874
_journal_paper_doi               10.1107/S0108270190011064
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H16 Cl4 Co N4 O'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.11(2)
_cell_angle_beta                 90.95(2)
_cell_angle_gamma                117.57(2)
_cell_formula_units_Z            2
_cell_length_a                   7.439(2)
_cell_length_b                   7.561(2)
_cell_length_c                   20.104(5)
_cell_volume                     998.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.325
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_meas      1.604(8)
_exptl_crystal_F_000             486
_cod_data_source_file            ab0147.cif
_cod_data_source_block           ab0147a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-06-16

 Marking atoms 'N(3)', 'N(4)', 'C(11)', 'C(12)', 'C(13)', 'C(14)', 'C(15)',
 'C(16)', 'H(8)' and 'N(3')', 'N(4')', 'C(11')', 'C(12')', 'C(13')', 'C(14')',
 'C(15')', 'C(16')', 'H(8')' as belonging to disorder sites '1' and '2'
 respectively with the occupancy of 0.5.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        998.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H16 N4 Cl4 Co1 O1'
_cod_database_code               2000332
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
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co(1) .03950(10) .12860(10) .25070(10) .0410(10) 1 . 0
Cl(1) -.1198(3) .2773(3) .19590(10) .0530(10) 1 . 0
Cl(2) .1705(3) .3241(3) .34780(10) .0650(10) 1 . 0
Cl(3) .2787(3) .1310(3) .18250(10) .0610(10) 1 . 0
Cl(4) -.1829(4) -.1873(3) .26850(10) .089(2) 1 . 0
O(1) .2341(11) .7209(7) .2852(3) .096(5) 1 . 0
N(1) -.2439(9) .4606(8) -.1113(2) .048(4) 1 . 0
N(2) -.4973(10) .1995(9) -.0256(4) .065(5) 1 . 0
C(1) -.3845(13) .2775(11) -.1348(4) .063(5) 1 . 0
C(2) -.5066(12) .1555(10) -.0884(5) .071(6) 1 . 0
C(3) -.3489(11) .3858(10) -.0022(3) .050(5) 1 . 0
C(4) -.3218(13) .4512(13) .0679(3) .071(6) 1 . 0
C(5) -.1711(13) .6324(12) .0877(4) .062(5) 1 . 0
C(6) -.0445(14) .7620(12) .0459(4) .074(6) 1 . 0
C(7) -.0646(12) .7094(10) -.0211(4) .056(5) 1 . 0
C(8) -.2177(10) .5223(9) -.0447(3) .040(4) 1 . 0
N(3) .4145(6) .0478(5) .3585(2) .038(6) 0.5 1 0
N(4) .6265(19) .4106(15) .4369(6) .055(7) 0.5 1 0
C(9) .5817(12) .2130(10) .3324(3) .054(5) 1 . 0
C(10) .6905(15) .3943(11) .3716(4) .074(5) 1 . 0
C(11) .4684 .2421 .4566 .045(8) 0.5 1 0
C(12) .4262 .2733 .5225 .05 0.5 1 1
C(13) .2778 .1155 .5537 .05 0.5 1 1
C(14) .1716 -.0735 .5190 .05 0.5 1 1
C(15) .2138 -.1046 .4531 .05 0.5 1 1
C(16) .3622 .0532 .4219 .039(7) 0.5 1 0
N(3') .5737(18) .0603(15) .3557(5) .047(7) 0.5 2 0
N(4') .8070(18) .4170(16) .4284(6) .057(8) 0.5 2 0
C(11') .7754 .2380 .4511 .039(7) 0.5 2 0
C(12') .8603 .2539 .5151 .05 0.5 2 1
C(13') .8338 .0819 .5441 .05 0.5 2 1
C(14') .7224 -.1060 .5991 .05 0.5 2 1
C(15') .6375 -.1219 .4452 .05 0.5 2 1
C(16') .6640 .0501 .4162 .037(7) 0.5 2 0
H(1) -.1474 .5490 -.1383 ? 1 . 0
H(2) -.3958 .2508 -.1805 ? 1 . 0
H(3) -.5892 .059 -.1065 ? 1 . 0
H(4) -.4197 .3582 .1038 ? 1 . 0
H(5) -.1596 .6618 .1229 ? 1 . 0
H(6) -.0139 .9150 .0618 ? 1 . 0
H(7) .0345 .8044 -.0585 ? 1 . 0
H(8) .3341 -.0812 .3261 ? 0.5 1 0
H(9) .5487 .1986 .2863 ? 1 . 0
H(10) .7415 .5179 -.6538 ? 1 . 0
H(15) .1206 .6934 .2715 ? 1 . 0
H(16) .2076 .6260 .3067 ? 1 . 0
H(8') .5101 -.0542 .3221 ? 0.5 2 0