Unveiling the potential of tailored β-substituted iron-porphyrins for highly efficient oxygen reduction reactions (ORR)
Rathi, Shivani; Ahmad, Ikrar; Sankar, Muniappan; Chemical Communications 61 (2025) 8512–8515; doi:10.1039/D5CC01286D

data_7134502
_publ_section_title
;
 Unveiling the potential of tailored \b-substituted iron-porphyrins for
 highly efficient oxygen reduction reactions (ORR)
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8512
_journal_page_last               8515
_journal_paper_doi               10.1039/D5CC01286D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H36 Cl Fe N4'
_chemical_formula_sum            'C48 H36 Cl Fe N4'
_chemical_formula_weight         760.11
_chemical_name_systematic        Fe(III)ClTPPMe4
_chemical_properties_physical    Heat-sensitive
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-09 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                68.7250(10)
_cell_angle_beta                 70.7260(10)
_cell_angle_gamma                67.3450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5966(3)
_cell_length_b                   12.6443(3)
_cell_length_c                   14.8717(4)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      2.717
_cell_volume                     1828.74(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         1.507
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9536.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_preparation       'CHCl3 and Toluene mixture'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Hexane'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+1.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8065
_reflns_number_total             8990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01286d2.cif
_cod_data_source_block           ms_sr_feme4_1235_0m
_cod_depositor_comments          'Adding full bibliography for 7134502.cif.'
_cod_database_code               7134502
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00M(H00M), C00R(H00R), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01d), C01B(H01e), C01D(H01i), C01E(H01j), C01G(H01n), C01I(H01r)
2.b Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C01C(H01f,H01g,H01h), C01F(H01k,H01l,H01m), C01H(H01o,
 H01p,H01q)
;
_shelx_res_checksum              79982
_shelx_hkl_checksum              75734
_olex2_submission_special_instructions 'No special instructions were received'