#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007519
loop_
_publ_author_name
'Christensen, A. T.'
'Thom, E.'
_publ_section_title
;
 The crystal structure of 2-dimenthylsulfuranylidene-1,3-indanedione
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              581
_journal_page_last               586
_journal_paper_doi               10.1107/S0567740871002590
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'C11 H10 O2 S'
_chemical_name_mineral           Ylid
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.331
_cell_length_b                   9.012
_cell_length_c                   5.949
_cell_formula_units_Z            4
_cell_volume                     982.769
_database_code_amcsd             0009387
_exptl_crystal_density_diffrn    1.394
_cod_original_formula_sum        'C11 O2 S H10'
_cod_database_code               9007519
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 0.10008 -0.05523 0.18330 ?
C2 0.07783 -0.12614 0.38522 ?
C3 0.12478 -0.24872 0.43920 ?
C4 0.18203 -0.24824 0.26019 ?
C5 0.24261 -0.33758 0.23448 ?
C6 0.28770 -0.31158 0.05134 ?
C7 0.27250 -0.20004 0.89875 ?
C8 0.21165 -0.10923 0.92521 ?
C9 0.16740 -0.13548 0.10749 ?
O10 0.07282 0.05253 0.08495 ?
O11 0.12074 -0.33904 0.59239 ?
S12 0.00963 -0.06841 0.55985 ?
C13 -0.07276 -0.07369 0.40039 ?
C14 0.02129 0.12778 0.58522 ?
H15 0.19930 -0.03881 0.80885 0.03293
H16 0.30718 -0.19207 0.75411 0.05129
H17 0.33384 -0.37029 0.02650 0.02634
H18 0.25517 -0.41118 0.35533 0.05560
H19 0.02535 0.16566 0.42299 0.02799
H20 0.07654 0.14432 0.68686 0.04142
H21 -0.02535 0.16008 0.67677 0.01950
H22 -0.08700 -0.16705 0.36148 0.04357
H23 -0.11177 -0.03064 0.51986 0.07738
H24 -0.06271 -0.03427 0.24319 0.03103
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009387
