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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002028.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_2002028
loop_
_publ_author_name
'Blake, A. J.'
'Žák, Z.'
_publ_section_title
;
 Structure of disulfuryl difluoride at 100 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              7
_journal_page_last               9
_journal_paper_doi               10.1107/S0108270192005547
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'F2 O5 S2'
_chemical_formula_weight         182.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.5214(5)
_cell_length_b                   7.5214(5)
_cell_length_c                   9.2610(10)
_cell_volume                     523.91(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.975
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_F_000             360
_cod_data_source_file            ha0109.cif
_cod_data_source_block           ha0109_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-04-20
;
_cod_original_cell_volume        523.9
_cod_original_sg_symbol_H-M      'P -4 21/c'
_cod_database_code               2002028
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 x+1/2,-y+1/2,-z+1/2
6 -y+1/2,-x+1/2,z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S 0.67174(6) 0.07795(7) 0.13701(5) 0.0176(3)
O(1) 0.5 0.0 0.21942(19) 0.0209(9)
O(2) 0.7064(2) -0.0234(2) 0.01310(18) 0.0238(8)
O(3) 0.7935(2) 0.1132(3) 0.2470(2) 0.0361(10)
F 0.5925(2) 0.25385(18) 0.08757(17) 0.0273(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S O(1) S 123.44(7)
O(1) S O(3) 104.46(9)
O(2) S O(3) 125.35(11)
O(3) S F 108.16(10)
O(1) S O(2) 109.82(8)
O(1) S F 98.34(7)
O(2) S F 107.42(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O(1) 1.6108(11)
S O(3) 1.395(2)
S O(2) 1.4021(18)
S F 1.5215(16)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 83067
