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_2312468
_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          '[K (C16 H18 N3 O5 S) (H2 O1)2]'
_chemical_formula_moiety         '[K (C16 H18 N3 O5 S) (H2 O1)2]'
_chemical_formula_sum            'C16 H22 K N3 O7 S'
_chemical_formula_weight         439.52
_chemical_name_systematic
Poly[diaqua[4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonato]potassium]
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_beta                 95.4960(10)
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_cell_length_b                   12.1583(3)
_cell_length_c                   34.4743(9)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3922.14(16)
_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 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0844
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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       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.777
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       fragment
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7971
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0208P)^2^+3.3444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1024
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_reflns_number_total             7971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3051.cif
_cod_data_source_block           K4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312468
_shelx_hkl_checksum              85538
_shelx_res_checksum              35984