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_4132331
_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         'C64 H53 N5 O2 Zn'
_chemical_formula_sum            'C64 H53 N5 O2 Zn'
_chemical_formula_weight         989.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.370(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.481(6)
_cell_length_b                   13.530(5)
_cell_length_c                   21.851(8)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.33
_cell_volume                     5159(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.821
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.1423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    0.527
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       needle
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                6631
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02983_si_003.cif
_cod_data_source_block           ZnL1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4132331
_shelxl_version_number           2013-4
_shelx_res_checksum              45204
_shelx_hkl_checksum              74140