Structures of five salt forms of disulfonated monoazo dyes
Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.; Acta Crystallographica Section C 76 (2020) 972–981; doi:10.1107/S2053229620012735

data_2022253
_publ_section_title
;
 Structures of five salt forms of disulfonated monoazo dyes
;
_journal_coeditor_code           YF3208
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              972
_journal_page_last               981
_journal_paper_doi               10.1107/S2053229620012735
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Na2 (C12 H8 N2 O6 S2) (H2 O)4]'
_chemical_formula_moiety         'C12 H16 N2 Na2 O10 S2'
_chemical_formula_sum            'C12 H16 N2 Na2 O10 S2'
_chemical_formula_weight         458.37
_chemical_name_common
;
Poly[di-\m-aqua-diaqua(\m~4~-azobenzene-3,3'-disulfonato)disodium(I)]
;
_chemical_name_systematic
Poly[di-\m-aqua-diaqua[\m~4~-3,3'-(diazane-1,2-diyl)bis(benzenesulfonato)]disodium(I)]
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   15.3045(8)
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_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.02
_cell_volume                     1797.68(16)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and ORTEP-3 (Farrugia,
2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015)
;
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+3.0179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1414
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022253--2022257.cif.'
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