Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e<sup>-</sup>/4H<sup>+</sup> O<sub>2</sub> Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding.
Bhunia, Sarmistha; Rana, Atanu; Roy, Pronay; Martin, Daniel J.; Pegis, Michael L.; Roy, Bijan; Dey, Abhishek; Journal of the American Chemical Society 140 (2018) 9444–9457; doi:10.1021/jacs.8b02983

data_4132329
_publ_section_title
;
 Rational Design of Mononuclear Iron Porphyrins for Facile and Selective
 4e<sup>-</sup>/4H<sup>+</sup> O<sub>2</sub> Reduction: Activation of O-O
 Bond by 2nd Sphere Hydrogen Bonding.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9444
_journal_page_last               9457
_journal_paper_doi               10.1021/jacs.8b02983
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C50 H34 N6 O Zn'
_chemical_formula_sum            'C50 H34 N6 O Zn'
_chemical_formula_weight         800.20
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.125(5)
_cell_angle_beta                 106.640(5)
_cell_angle_gamma                108.575(5)
_cell_formula_units_Z            1
_cell_length_a                   10.718(5)
_cell_length_b                   11.090(5)
_cell_length_c                   11.966(5)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.18
_cell_volume                     1146.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_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  0.1114
_diffrn_reflns_av_unetI/netI     0.2059
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.965
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    0.576
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9872
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3102
_reflns_number_total             9872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02983_si_002.cif
_cod_data_source_block           ZnL2
_cod_database_code               4132329
_shelxl_version_number           2013-4
_shelx_res_checksum              24445
_shelx_hkl_checksum              62746