#------------------------------------------------------------------------------
#$Date: 2023-05-16 09:05:35 +0100 (Tue, 16 May 2023) $
#$Revision: 283803 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100776.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_2100776
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         'C8 H6 N1 O4 S1, Na, 1.5(C1 H4 O1)'
_chemical_formula_sum            'C9.5 H12 N Na O5.5 S'
_chemical_formula_weight         283.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.461(4)
_cell_length_b                   10.942(4)
_cell_length_c                   21.799(8)
_cell_volume                     2476.8(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.785
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1176
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565a
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C19 H24 N2 Na2 O11 S2'
_cod_original_formula_weight         566.5
_cod_original_formula_moiety         '2(C8 H6 N1 O4 S1),2(Na1),3(C1 H4 O1)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2477(3)
_cod_database_code               2100776
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1M) -.2569(3) .5102(2) .38780(10) .0582(8)
C(1M) -.2497(5) .5396(4) .3249(2) .075(2)
O(2M) -.3043(3) .3105(2) .48500(10) .0546(8)
C(2M) -.3344(5) .1838(4) .4892(3) .077(2)
O(3M) .3989(5) .0268(5) .6309(3) .123(2)
C(3M) .4691(7) .1328(6) .6434(4) .114(3)
Na(1) -.10060(10) .39280(10) .46161(6) .0556(5)
Na(2) .54560(10) .45410(10) .43084(6) .0510(4)
S(11) .29811(8) .59615(8) .33406(4) .0518(3)
O(11) .2761(3) .7087(3) .30010(10) .0654(9)
O(12) .4308(3) .5581(3) .34450(10) .0643(9)
N(12) .2363(3) .5976(3) .39820(10) .0580(10)
C(13) .1427(3) .5129(3) .3987(2) .0500(10)
O(13) .0826(3) .4975(2) .44320(10) .0579(8)
C(14) .1192(3) .4408(3) .3397(2) .0470(10)
C(15) .0314(3) .3473(3) .3224(2) .0500(10)
O(15) -.0435(3) .3069(2) .36490(10) .0581(8)
C(151) -.1268(6) .2052(5) .3486(3) .073(2)
C(16) .0248(4) .3008(4) .2623(2) .0590(10)
C(17) .1055(5) .3441(4) .2218(2) .0650(10)
C(18) .1973(4) .4324(4) .2386(2) .0590(10)
C(19) .1996(3) .4790(3) .2977(2) .0510(10)
S(21) .13585(9) .17988(8) .52057(4) .0528(3)
O(21) .1577(3) .0841(3) .56630(10) .0670(10)
O(22) .0040(3) .2218(3) .51000(10) .0670(10)
N(22) .2347(3) .2903(3) .53550(10) .0560(10)
C(23) .3114(3) .3073(3) .4903(2) .0470(10)
O(23) .3931(2) .3886(2) .49250(10) .0531(8)
C(24) .2864(3) .2150(3) .4393(2) .0460(10)
C(25) .3432(3) .1992(3) .3852(2) .0500(10)
O(25) .4385(3) .2780(2) .37410(10) .0567(8)
C(251) .4954(6) .2600(5) .3179(2) .073(2)
C(26) .3007(4) .1038(4) .3459(2) .0620(10)
C(27) .2040(4) .0249(4) .3595(2) .0680(10)
C(28) .1450(4) .0399(4) .4120(2) .0620(10)
C(29) .1889(3) .1350(3) .4504(2) .0500(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(11) O(11) 1.442(3)
S(11) O(12) 1.440(3)
S(11) N(12) 1.610(4)
S(11) C(19) 1.771(4)
N(12) C(13) 1.349(5)
C(13) O(13) 1.231(5)
C(13) C(14) 1.504(5)
C(14) C(15) 1.396(5)
C(14) C(19) 1.381(5)
C(15) C(16) 1.400(5)
C(16) C(17) 1.378(6)
C(17) C(18) 1.380(6)
C(18) C(19) 1.382(5)
C(15) O(15) 1.357(5)
O(15) C(151) 1.431(6)
O(1M) C(1M) 1.419(6)
O(3M) C(3M) 1.381(8)
C(25) O(25) 1.362(5)
O(25) C(251) 1.439(6)
O(2M) C(1M) 1.427(5)
S(21) O(21) 1.445(3)
S(21) O(22) 1.445(3)
S(21) N(22) 1.598(3)
S(21) C(29) 1.761(4)
N(22) C(23) 1.357(5)
C(23) O(23) 1.231(4)
C(23) C(24) 1.502(5)
C(24) C(25) 1.394(5)
C(24) C(29) 1.387(5)
C(25) C(26) 1.389(5)
C(26) C(27) 1.390(6)
C(27) C(28) 1.374(7)
C(28) C(29) 1.379(5)