Poly[(μ~4~-chloranilato)bis(saccharin)disodium(I)]
Refat, Moamen S.; Hashem, Hassan A.; Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 63 (2007) m1383–m1384; doi:10.1107/S1600536807016728

data_2213175
_publ_section_title
;
 Poly[(\m~4~-chloranilato)bis(saccharin)disodium(I)]
;
_journal_coeditor_code           BT2333
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1383
_journal_page_last               m1384
_journal_paper_doi               10.1107/S1600536807016728
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na2 (C6 Cl2 O4) (C7 H5 N O3 S)2]'
_chemical_formula_moiety         'C20 H10 Cl2 N2 Na2 O10 S2'
_chemical_formula_sum            'C20 H10 Cl2 N2 Na2 O10 S2'
_chemical_formula_weight         619.30
_chemical_name_systematic
;
poly[(\m~4~2,5-dichloro-3,6-dihydroxy-1,4-benzoquinonato)bis[1,2-
benzisothiazol-3(2H)-one 1,1-dioxide]disodium(I)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.9052(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.6795(7)
_cell_length_b                   6.2247(3)
_cell_length_c                   25.2114(12)
_cell_measurement_reflns_used    10738
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     2269.36(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+1.5311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2886
_reflns_number_total             3306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2333.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-08
Formula fixed to be consistent with chemical structure and
given Z value.                 miguel
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_cod_original_formula_sum            'C10 H5 Cl N Na O5 S'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213175
_cod_database_fobs_code          2213175