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_2312461
_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 O4 S -'
_chemical_formula_moiety         'N H4 +, C12 H9 N2 O4 S -'
_chemical_formula_sum            'C12 H13 N3 O4 S'
_chemical_formula_weight         295.31
_chemical_name_systematic
;
Ammonium 4-[2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.81630(10)
_cell_length_b                   6.92180(10)
_cell_length_c                   15.6295(2)
_cell_measurement_reflns_used    12251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3830
_cell_measurement_theta_min      2.8110
_cell_volume                     628.154(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Rigaku OD, 2019)
;
_computing_publication_material
;
SHELXL2018 in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10144
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.816
_diffrn_reflns_theta_min         2.832
_diffrn_source                   'microsource tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       'broken tablet'
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.334
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0492P)^2^+0.3416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2336
_reflns_number_total             2345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3051.cif
_cod_data_source_block           NH41
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312461
_shelx_hkl_checksum              57685
_shelx_res_checksum              77866