#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000154.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_2000154
loop_
_publ_author_name
'Wang, J.-L.'
'Sun, M.'
'Miao, F. M.'
'Chen, Q.-J.'
'Jin, S.-J.'
_publ_section_title
;Structure of
 6,13-bis(butylthio)-5,12-dioxa-6,13-dithioxo-6a,7,13a,14-tetraaza-6,13-diphosphadibenz[<i>a</i>,<i>h</i>]anthracene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2676
_journal_page_last               2677
_journal_paper_doi               10.1107/S010827019100639X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C22 H26 N4 O2 P2 S4'
_chemical_formula_weight         586.68
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.941(5)
_cell_length_b                   7.0500(10)
_cell_length_c                   24.832(4)
_cell_volume                     2615.6(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.4963
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1184
_cod_data_source_file            ab0216.cif
_cod_data_source_block           ab0216a
_cod_depositor_comments
;

The H-M spacegroup name 'A 1 1 2/a' in the original CIF seems to be
wrong, it is incompatible with the 'b axis unique' comment. The b axis
unique simbol should be 'A 1 2/a 1'. Encifer shows better packing when
H-M symbol is changed to 'A 1 2/a 1'

Saulius Gra\<zulis

;
_cod_original_cell_volume        2616(2)
_cod_original_sg_symbol_H-M      'A 1 1 2/a {non-std setting; b axis unique}'
_cod_database_code               2000154
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P(1) .31360(10) .3560(3) .61388(8)
S(1) .25660(10) .5198(3) .66251(9)
S(2) .30210(10) .0692(3) .62594(8)
O(1) .4166(3) .4089(7) .6078(2)
N(1) .2821(3) .3755(8) .5496(2)
N(2) .1896(3) .3255(8) .5428(2)
C(11) .4689(4) .3294(9) .5674(3)
C(12) .4329(4) .2950(10) .5167(3)
C(13) .4899(4) .2330(10) .4772(3)
C(14) .5795(4) .2030(10) .4878(3)
C(15) .6126(4) .2380(10) .5389(3)
C(16) .5585(4) .3000(10) .5782(3)
C(21) .3381(4) .3309(8) .5060(3)
C(1) .3280(4) .0460(10) .6973(3)
C(2) .4255(5) .0610(10) .7113(3)
C(3) .4856(5) -.0770(10) .6828(4)
C(4) .5823(6) -.056(2) .7006(5)
H(131) .467(4) .211(9) .442(3)
H(141) .616(4) .158(9) .461(3)
H(151) .674(4) .219(9) .546(3)
H(161) .581(4) .325(9) .613(3)
H(11) .307(4) -.077(9) .709(3)
H(12) .296(4) .142(9) .715(3)
H(21) .431(4) .040(9) .749(3)
H(22) .444(4) .187(9) .702(3)
H(31) .466(4) -.203(9) .690(3)
H(32) .481(4) -.051(9) .645(3)
H(41) .616(4) .006(9) .674(3)
H(42) .607(4) -.173(9) .708(3)
H(43) .580(4) .047(9) .743(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(13) H(131) 0.95(3)
C(15) H(151) 0.94(3)
C(1) H(11) 0.97(3)
C(2) H(21) 0.95(3)
C(3) H(31) 0.95(3)
C(4) H(41) 0.94(3)
C(4) H(43) 1.23(3)
C(14) H(141) 0.92(3)
C(16) H(161) 0.94(3)
C(1) H(12) 0.94(3)
C(2) H(22) 0.96(3)
C(3) H(32) 0.96(3)
C(4) H(42) 0.92(3)
P(1) S(1) 1.880(2)
P(1) O(1) 1.592(3)
S(2) C(1) 1.818(5)
N(1) N(2) 1.434(4)
N(2) C(21) 1.280(5)
C(11) C(16) 1.379(5)
C(12) C(21) 1.460(5)
C(14) C(15) 1.380(6)
C(1) C(2) 1.499(6)
C(3) C(4) 1.516(8)
P(1) S(2) 2.0520(10)
P(1) N(1) 1.667(3)
O(1) C(11) 1.394(5)
N(1) C(21) 1.409(5)
C(11) C(12) 1.387(5)
C(12) C(13) 1.375(5)
C(13) C(14) 1.379(5)
C(15) C(16) 1.344(6)
C(2) C(3) 1.506(9)
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
1 original warning
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053200