Effect of porphyrin ligands on the catalytic CH<sub>4</sub> oxidation activity of monocationic μ-nitrido-bridged iron porphyrinoid dimers by using H<sub>2</sub>O<sub>2</sub> as an oxidant.
Yamada, Yasuyuki; Miwa, Yusuke; Toyoda, Yuka; Uno, Yoshiki; Phung, Quan Manh; Tanaka, Kentaro; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6556–6567; doi:10.1039/d3dt04313d

data_7715473
_publ_section_title
;
 Effect of porphyrin ligands on the catalytic CH<sub>4</sub> oxidation
 activity of monocationic &#x3bc;-nitrido-bridged iron porphyrinoid dimers
 by using H<sub>2</sub>O<sub>2</sub> as an oxidant.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6556
_journal_page_last               6567
_journal_paper_doi               10.1039/d3dt04313d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '4(I3), 4(C86 H54 Fe2 N15), 16(C H Cl3)'
_chemical_formula_sum            'C360 H232 Cl48 Fe8 I12 N60'
_chemical_formula_weight         9069.594
_chemical_name_systematic        PyFePcNFePorPy
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.653(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.1304(17)
_cell_length_b                   20.032(2)
_cell_length_c                   29.169(3)
_cell_measurement_reflns_used    51265
_cell_measurement_temperature    173
_cell_measurement_theta_max      15.65
_cell_measurement_theta_min      0.41
_cell_volume                     8831.4(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'SPring-8/BL02B1 PILATUS3 X CdTe 1M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4129
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            248728
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        14.3438
_diffrn_reflns_theta_max         15.55
_diffrn_reflns_theta_min         0.41
_exptl_absorpt_coefficient_mu    0.418
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             4447.645
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.3345
_refine_diff_density_min         -3.1063
_refine_diff_density_rms         0.2330
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             29.1379
_refine_ls_goodness_of_fit_ref   1.0312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    234
_refine_ls_number_parameters     2253
_refine_ls_number_reflns         40518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0312
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+131.6101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2427
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                35119
_reflns_number_total             40518
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt04313d2.cif
_cod_data_source_block           texray_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715472--7715473.cif.'
_cod_original_cell_volume        8831.5(18)
_cod_database_code               7715473
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(I3a)=Sof(I2a)=Sof(I1a)=1-FVAR(1)
 Sof(I2)=Sof(I1)=Sof(I3)=FVAR(1)
 Sof(I4a)=Sof(I5a)=Sof(I6a)=1-FVAR(2)
 Sof(I5)=Sof(I6)=Sof(I4)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C4(H4), C1(H1), C2(H2), C6(H6), C3(H3), C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C13B(H13B), C12B(H12B), C60A(H60A), C18A(H18A), C63B(H63B), C19A(H19A),
 C55A(H55A), C18B(H18B), C17B(H17B), C42B(H42B), C14A(H14A), C79B(H79B),
 C22B(H22B), C60B(H60B), C61B(H61B), C23A(H23A), C4A(H4A), C61A(H61A), C3B(H3B),
  C52B(H52B), C42A(H42A), C55B(H55B), C8A(H8A), C43B(H43B), C2B(H2B),
 C71A(H71A), C53B(H53B), C44B(H44B), C24A(H24A), C76B(H76B), C38A(H38A),
 C63A(H63A), C23B(H23B), C26A(H26A), C3A(H3A), C53A(H53A), C71B(H71B),
 C54A(H54A), C40B(H40B), C9A(H9A), C40A(H40A), C62A(H62A), C79A(H79A), C7B(H7B),
  C62B(H62B), C25B(H25B), C22A(H22A), C76A(H76A), C43A(H43A), C26B(H26B),
 C44A(H44A), C41A(H41A), C13A(H13A), C24B(H24B), C34A(H34A), C34B(H34B),
 C52A(H52A), C68A(H68A), C8B(H8B), C69B(H69B), C86A(H86A), C86B(H86B),
 C82B(H82B), C38B(H38B), C69A(H69A), C70B(H70B), C25A(H25A), C85A(H85A),
 C36A(H36A), C78B(H78B), C35B(H35B), C68B(H68B), C78A(H78A), C54B(H54B),
 C82A(H82A), C77B(H77B), C41B(H41B), C83A(H83A), C83B(H83B), C45A(H45A),
 C70A(H70A), C77A(H77A), C46A(H46A), C85B(H85B), C49A(H49A), C49B(H49B),
 C32B(H32B), C28B(H28B), C84A(H84A), C47A(H47A), C36B(H36B), C47B(H47B),
 C37A(H37A), C46B(H46B), C28A(H28A), C48A(H48A), C45B(H45B), C32A(H32A),
 C37B(H37B), C35A(H35A), C84B(H84B), C48B(H48B), C29B(H29B), C31A(H31A),
 C30A(H30A), C31B(H31B), C30B(H30B), C29A(H29A)
;
_olex2_submission_special_instructions 'No special instructions were received'