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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/07/2100777.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_2100777
loop_
_publ_author_name
'Rudert, R.'
'Buschmann, J.'
'Luger, P.'
'Trummlitz, G.'
_publ_section_title
;
 Structures of 4-methoxy-, 5-chloro-, 5-nitro- and
 6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide sodium salt
 (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1107/S0108768191014738
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H3 Cl1 N1 O3 S1,Na1,H2 O1'
_chemical_formula_sum            'C7 H5 Cl N Na O4 S'
_chemical_formula_weight         257.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7100(10)
_cell_length_b                   29.686(7)
_cell_length_c                   6.982(2)
_cell_volume                     975.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             520
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565b
_cod_original_cell_volume        975.5(7)
_cod_original_formula_sum        'C7 H5 Cl1 N1 Na1 O4 S1'
_cod_database_code               2100777
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+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
O(1W) .6784(3) .45315(4) .2602(2) .0164(2)
Na(1) .5 .5 .5 .0136(2)
Na(2) .5 .5 1 .0137(2)
S(1) 1.00336(7) .437140(10) .73514(4) .01095(6)
O(11) 1.1632(2) .44057(4) .56170(10) .0156(2)
O(12) .7916(2) .47263(4) .75130(10) .0142(2)
N(2) 1.2055(2) .43442(4) .92340(10) .0136(2)
C(3) 1.1690(3) .39503(4) 1.0198(2) .0133(2)
O(3) 1.3013(3) .38461(5) 1.1708(2) .0196(2)
C(4) .9497(3) .36488(5) .9245(2) .0133(2)
C(5) .8486(3) .32379(5) .9893(2) .0164(3)
C(6) .6375(3) .30293(5) .8744(2) .0171(3)
Cl(6) .48890(10) .252850(10) .95168(7) .02620(10)
C(7) .5351(3) .32123(5) .7003(2) .0182(3)
C(8) .6369(3) .36258(5) .6372(2) .0153(3)
C(9) .8418(3) .38369(4) .7545(2) .0128(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) O(11) 1.4540(10)
S(1) O(12) 1.4570(10)
S(1) N(2) 1.5950(10)
S(1) C(9) 1.7670(10)
N(2) C(3) 1.364(2)
C(3) O(3) 1.243(2)
C(3) C(4) 1.503(2)
C(4) C(5) 1.392(2)
C(4) C(9) 1.391(2)
C(5) C(6) 1.398(2)
C(6) C(7) 1.399(2)
C(7) C(8) 1.398(2)
C(8) C(9) 1.390(2)
C(6) Cl(6) 1.738(2)
