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#$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100779.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_2100779
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(2<i>H</i>)-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 N2 O5 S1,Na1,4(H2 O1)'
_chemical_formula_sum            'C7 H11 N2 Na O9 S'
_chemical_formula_weight         322.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.69(4)
_cell_angle_beta                 74.33(4)
_cell_angle_gamma                75.29(3)
_cell_formula_units_Z            2
_cell_length_a                   12.827(5)
_cell_length_b                   7.276(3)
_cell_length_c                   7.616(4)
_cell_volume                     641.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.337
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             332
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565d
_cod_original_cell_volume        641.6(9)
_cod_original_formula_sum        'C7 H11 N2 Na1 O9 S1'
_cod_database_code               2100779
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1W) .49270(10) .4105(2) .7273(2) .0289(4)
O(2W) .45700(10) .0705(3) .3081(2) .0347(5)
O(3W1) .6158(3) .1014(5) -.0018(5) .0183(8)
O(3W2) .6281(2) .1791(5) -.0398(5) .0166(8)
O(4W1) .6836(2) .2402(4) .3959(4) .0258(8)
O(4W2) .6792(2) .1996(4) .2775(4) .0200(7)
Na .49461(6) .25970(10) .48400(10) .0302(3)
S(1) -.13679(4) .87638(9) .67978(8) .0312(2)
O(11) -.15800(10) .9391(2) .4919(2) .0309(4)
O(12) -.10220(10) 1.0173(3) .7398(3) .0512(6)
N(2) -.24200(10) .7972(3) .8297(2) .0344(6)
C(3) -.2162(2) .6058(4) .9143(3) .0375(7)
O(3) -.28140(10) .5094(3) 1.0353(2) .0511(6)
C(4) -.09780(10) .5144(3) .8468(3) .0304(6)
C(5) -.0434(2) .3250(4) .9094(3) .0330(6)
C(6) .0684(2) .2752(4) .8298(3) .0348(7)
C(7) .11960(10) .4151(3) .6897(3) .0368(7)
N(7) .23750(10) .3589(3) .6057(3) .0485(7)
O(71) .29260(10) .2167(3) .6938(3) .0628(8)
O(72) .27500(10) .4573(3) .4521(4) .0822(9)
C(8) .06740(10) .6056(3) .6226(4) .0355(7)
C(9) -.04250(10) .6496(3) .7091(3) .0304(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) O(11) 1.445(2)
S(1) O(12) 1.441(2)
S(1) N(2) 1.621(2)
S(1) C(9) 1.775(2)
N(2) C(3) 1.346(3)
C(3) O(3) 1.240(3)
C(3) C(4) 1.510(2)
C(4) C(5) 1.384(3)
C(4) C(9) 1.382(3)
C(5) C(6) 1.397(3)
C(6) C(7) 1.386(3)
C(7) C(8) 1.387(3)
C(8) C(9) 1.384(2)
C(7) N(7) 1.477(2)
N(7) O(71) 1.222(3)
N(7) O(72) 1.218(3)