A hydrazone Schiff base as a Fe(iii) sensor and precursor to a violet-emissive Mn(ii) complex: synthesis, crystal structure, luminescence, supramolecular and DFT studies
Lauqman, Muhammad; Javaid, Nida; Ilyas, Mubashar; Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Ali, Junaid; Saqlain, Madiha; Li, Hui; New Journal of Chemistry 50 (2026) 3738–3747; doi:10.1039/D5NJ04171F

data_7064250
_publ_section_title
;
 A hydrazone Schiff base as a Fe(iii) sensor and precursor to a
 violet-emissive Mn(ii) complex: synthesis, crystal structure,
 luminescence, supramolecular and DFT studies
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3738
_journal_page_last               3747
_journal_paper_doi               10.1039/D5NJ04171F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_iupac          'C48 H60 Mn2 N10 O14'
_chemical_formula_moiety         'C42 H46 Mn2 N8 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H60 Mn2 N10 O14'
_chemical_formula_weight         1110.94
_chemical_name_systematic
'[2,2'-[(1E,2E)-hydrazinediylidenedi-(E)-methanylylidene]bis(5-methoxyphenolato)]{Bis[(2-hydroxy-3-methoxyphenyl)methylene] succino hydrazide}Manganese(II)bis[dimethylformamide). di[dimethylformamide]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-08-05 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.897(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.310(8)
_cell_length_b                   8.438(2)
_cell_length_c                   23.246(6)
_cell_measurement_reflns_used    3395
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.361
_cell_measurement_theta_min      1.507
_cell_volume                     5302(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.748
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.091
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0819
_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^)+(0.0610P)^2^+30.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                3395
_reflns_number_total             6564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d5nj04171f2.cif
_cod_data_source_block           LUQMAN27
_cod_depositor_comments          'Adding full bibliography for 7064250.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7064250
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              51097