Iron hexamesityl-5,15-diazaporphyrin: synthesis, structure and catalytic use for direct oxidation of sp<sup>3</sup> C-H bonds.
Nishimura, Tsubasa; Sakurai, Takahiro; Shinokubo, Hiroshi; Miyake, Yoshihiro; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6343–6348; doi:10.1039/d1dt00893e

data_7707062
_publ_section_title
;
 Iron hexamesityl-5,15-diazaporphyrin: synthesis, structure and catalytic
 use for direct oxidation of sp<sup>3</sup> C-H bonds.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6343
_journal_page_last               6348
_journal_paper_doi               10.1039/d1dt00893e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C78 H74 Fe2 N12 O'
_chemical_formula_weight         1307.19
_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
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                78.373(2)
_cell_angle_beta                 89.739(2)
_cell_angle_gamma                65.489(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8870(8)
_cell_length_b                   13.2939(10)
_cell_length_c                   23.5461(16)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    98.(2)
_cell_measurement_theta_max      25.0688
_cell_measurement_theta_min      2.4882
_cell_volume                     3303.0(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      98.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  ImuS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22683
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.460
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0342P)^2^+4.6268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                10110
_reflns_number_total             11340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00893e2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7707061--7707063.cif.'
_cod_database_code               7707062
_shelx_res_checksum              97235