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_2022257
_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          '[Ba (C14 H13 N3 O7 S2) (H2 O1)4], 2H2 O1'
_chemical_formula_moiety         'C14 H21 Ba N3 O11 S2, 2(H2 O1)'
_chemical_formula_sum            'C14 H25 Ba N3 O13 S2'
_chemical_formula_weight         644.83
_chemical_name_common
'Poly[(\m~2~-4-amino-2-methyl-5-methoxyazobenzene-2',4'-disulfonato)di-\m-aqua-diaquabarium(II)] dihydrate]'
_chemical_name_systematic
'Poly[[{\m~2~-4-[2-(4-amino-2-methyl-5-methoxyphenyl)diazen-1-yl]benzene-1,3-disulfonato}di-\m-aqua-diaquabarium(II)] dihydrate]'
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
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_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
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DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020) and ORTEP-3 (Farrugia,
2012)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_min         2.162
_diffrn_source                   'rotating anode'
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;
(SADABS; Bruker, 2012)
;
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_refine_diff_density_min         -1.230
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4489
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_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^)+(0.0229P)^2^+26.8527P] where P=(Fo^2^+2Fc^2^)/3'
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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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