Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.
Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier; Acta crystallographica. Section C, Structural chemistry 80 (2024) 66–79; doi:10.1107/S2053229624001293

data_2312462
_publ_section_title
;
 Isostructural behaviour in ammonium and potassium salt forms of
 sulfonated azo dyes.
;
_journal_coeditor_code           DG3051
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              66
_journal_page_last               79
_journal_paper_doi               10.1107/S2053229624001293
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'N H4 +, C12 H9 N2 O5 S -, 2H2 O1'
_chemical_formula_moiety         'N H4 +, C12 H9 N2 O5 S -, 2(H2 O1)'
_chemical_formula_sum            'C12 H17 N3 O7 S'
_chemical_formula_weight         347.34
_chemical_name_systematic
;
Ammonium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.7340(10)
_cell_angle_beta                 84.7930(10)
_cell_angle_gamma                86.1460(10)
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_cell_length_b                   10.64040(10)
_cell_length_c                   17.4834(3)
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     1531.91(4)
_computing_cell_refinement
;
<i>DENZO</i> and <i>COLLECT</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>DENZO</i> and <i>COLLECT</i> (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
<i>DENZO</i> and <i>COLLECT</i> (Otwinowski & Minor, 1997)
;
_computing_publication_material
;
SHELXL2018 in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_min         1.169
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8209
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.8626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6704
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3051.cif
_cod_data_source_block           NH42
_cod_database_code               2312462
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              25397
_shelx_res_checksum              58792