Mn(III) porphyrins as photosensitizers: structural, photophysical and anticancer studies.
Bora, Bidisha; Das, Namisha; Sultana, Jakia Parbin; Raza, Md Kausar; Goswami, Tridib K.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11743–11756; doi:10.1039/d4dt03432e

data_7719073
_publ_section_title
;
 Mn(III) porphyrins as photosensitizers: structural, photophysical and
 anticancer studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11743
_journal_page_last               11756
_journal_paper_doi               10.1039/d4dt03432e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H28 Cl4 Mn N4 O2, C6 H11 O4, 4(C3 H6 O2)'
_chemical_formula_sum            'C62 H63 Cl4 Mn N4 O14'
_chemical_formula_weight         1284.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7394(2)
_cell_length_b                   9.48030(10)
_cell_length_c                   26.7201(4)
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      77.6590
_cell_measurement_theta_min      4.4600
_cell_volume                     3191.08(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.989
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0871P)^2^+1.3753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5301
_reflns_number_total             6028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03432e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719072--7719075.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719073
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.805
_exptl_absorpt_special_details
'Absorption correction using spherical harmonics'
_shelx_res_checksum              1661
_shelx_hkl_checksum              98950