#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000769.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_2000769
loop_
_publ_author_name
'Mizuguchi, J.'
'Rihs, G.'
_publ_section_title
;Structures of complexes of
 2,3,3a,5,6,6a-hexahydro-3,6-diphenyl-1H,4H-pyrrolo[3,4-c]pyrrole-1,4-dithione
 with N-methyl-2-pyrrolidone and dimethyl sulfoxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1279
_journal_page_last               1283
_journal_paper_doi               10.1107/S0108270191014701
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H12 N2 S2,2(C2 H6 O1 S1)'
_chemical_formula_sum            'C22 H24 N2 O2 S4'
_chemical_formula_weight         476.6838
_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
_cell_angle_beta                 100.320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6740(10)
_cell_length_b                   10.3180(10)
_cell_length_c                   8.7610(10)
_cell_volume                     1127.14(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    4.25
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      1.398
_exptl_crystal_F_000             500
_cod_data_source_file            bx0570.cif
_cod_data_source_block           bx0570_structure_2_of_2
_cod_original_cell_volume        1127.1(4)
_cod_database_code               2000769
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .99480(10) .2756(2) .2799(2) .0320(10)
S2 .74380(10) .3496(2) .4354(2) .0370(10)
O1 .7052(3) .3884(5) .2693(4) .0370(10)
N1 .8680(3) .4404(4) .0948(5) .0230(10)
C1 .9703(4) .3876(5) .1437(5) .0210(10)
C2 .8629(3) .5303(5) -.0179(5) .0200(10)
C3 1.0335(3) .4563(5) .0493(5) .0200(10)
C4 .7614(3) .5936(5) -.0853(5) .0240(10)
C5 .6633(4) .5325(6) -.0723(6) .0290(10)
C6 .5672(4) .5951(7) -.1366(6) .0360(10)
C7 .5675(4) .7107(7) -.2092(7) .0360(10)
C8 .6641(4) .7722(6) -.2222(7) .0390(10)
C9 .7598(4) .7096(6) -.1616(7) .0330(10)
C10 .6411(6) .4040(10) .5378(8) .0700(10)
C11 .8411(5) .4653(8) .5190(8) .0460(10)
H1 .818(7) .410(10) .130(10) ?
H2 .664(4) .463(5) -.018(5) ?
H3 .503(8) .560(10) -.090(10) ?
H4 .506(6) .766(7) -.247(8) ?
H5 .664(3) .849(4) -.284(4) ?
H6 .821(6) .759(8) -.186(9) ?
H7 .680(6) .372(8) .664(9) ?
H8 .597(5) .342(7) .515(8) ?
H9 .630(7) .498(9) .550(10) ?
H10 .814(4) .544(6) .507(6) ?
H11 .887(4) .483(5) .476(6) ?
H12 .867(6) .426(8) .636(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.649(5)
S2 O1 1.504(4)
S2 C10 1.796(8)
S2 C11 1.778(7)
N1 C1 1.401(6)
N1 C2 1.348(6)
C1 C3 1.438(7)
C2 C3 1.396(6)
C2 C4 1.468(6)
C3 C3 1.421(6)
C4 C5 1.417(7)
C4 C9 1.369(8)
C5 C6 1.404(7)
C6 C7 1.352(9)
C7 C8 1.402(8)
C8 C9 1.392(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053498
