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_2022256
_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          '[Mg (H2 O)6] (C12 H10 N3 O6 S2)2, 8H2 O'
_chemical_formula_moiety
'H12 Mg O6 2+, 2(C12 H10 N3 O3 S2 -), 8(H2 O1)'
_chemical_formula_sum            'C24 H48 Mg N6 O26 S4'
_chemical_formula_weight         989.23
_chemical_name_systematic
;Hexaaquamagnesium
bis{2-(4-amino-3-sulfonatophenyl)-1-(4-sulfonatophenyl)diazenium} octahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.178(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.896(3)
_cell_length_b                   6.7806(4)
_cell_length_c                   17.9140(12)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.0782
_cell_measurement_theta_min      4.3006
_cell_volume                     4179.0(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_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
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7541
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.230
_diffrn_reflns_theta_min         4.981
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       'long needle'
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_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0813P)^2^+0.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3287
_reflns_number_total             4093
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022253--2022257.cif.'
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