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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101051.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_2101051
loop_
_publ_author_name
'Z\'u\~niga, F. J.'
'P\'erez-Mato, J. M.'
'Breczewski, T.'
_publ_section_title
;
 Structure of the incommensurate phase of 4,4'-dichlorobiphenyl sulfone
 at 90 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1060
_journal_page_last               1068
_journal_paper_doi               10.1107/S0108768193008195
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H8 Cl2 O2 S'
_chemical_formula_weight         287.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.02(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.20(2)
_cell_length_b                   4.910(2)
_cell_length_c                   12.054(9)
_cell_volume                     1195.5(16)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             584
_cod_data_source_file            al0558.cif
_cod_data_source_block           al0558a
_cod_original_cell_volume        1195(2)
_cod_database_code               2101051
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S .2500 .13800(10) .0000 .0150(10)
Cl .03032(2) .93770(10) .15944(3) .0280(10)
O .22528(4) -.0080(2) -.09510(10) .0200(10)
C(1) .18652(4) .3583(2) .04480(10) .0150(10)
C(2) .13450(10) .4210(2) -.02690(10) .0190(10)
C(3) .08610(10) .6010(3) .00790(10) .0210(10)
C(4) .09020(10) .7107(2) .11430(10) .0200(10)
C(5) .14140(10) .6460(2) .18610(10) .0200(10)
C(6) .19010(10) .4686(2) .15090(10) .0180(10)
H(2) .1330(8) .338(4) -.0990(10) .0110(10)
H(3) .0484(8) .651(3) -.0360(10) .0110(10)
H(5) .1419(8) .711(4) .2570(10) .0110(10)
H(6) .2273(8) .421(3) .2010(10) .0110(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(6) 121.6(4)
C(1) C(2) C(3) 119.1(4)
C(2) C(3) C(4) 118.9(4)
C(3) C(4) C(5) 122.1(4)
C(4) C(5) C(6) 119.1(4)
C(5) C(6) C(1) 119.3(4)
O S C(1) 107.3(2)
C(3) C(4) Cl 119.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O 1.443(2)
S C(1) 1.764(3)
Cl C(4) 1.735(3)
C(1) C(2) 1.397(4)
C(2) C(3) 1.386(4)
C(3) C(4) 1.395(4)
C(4) C(5) 1.387(4)
C(5) C(6) 1.383(4)
C(1) C(6) 1.392(3)
C(2) H(2) .958(19)
C(3) H(3) .968(18)
C(5) H(5) .916(19)
C(6) H(6) .993(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6625