Are supramolecular synthons stable as discrete units? Results from a series of salts of 4-(4-hydroxyphenylazo)benzoic acid and its derivatives with aminopyridines
Singh, Munendra Pal; Hazarika, Abhinav; Baruah, Jubaraj B.; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP03325J

data_7250901
_publ_section_title
;
 Are supramolecular synthons stable as discrete units? Results from a
 series of salts of 4-(4-hydroxyphenylazo)benzoic acid and its derivatives
 with aminopyridines
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP03325J
_journal_year                    2025
_chemical_formula_sum            'C20 H21 N4 O4'
_chemical_formula_weight         381.41
_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-2014/7
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                78.874(6)
_cell_angle_beta                 83.021(6)
_cell_angle_gamma                79.171(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2152(6)
_cell_length_b                   9.7480(8)
_cell_length_c                   10.9494(8)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1750
_cell_measurement_theta_min      3.7180
_cell_volume                     944.19(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         3.081
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2300
_reflns_number_total             3326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp03325j2.cif
_cod_data_source_block           L12A46DMPI
_cod_database_code               7250901
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47354