O<sub>2</sub> reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale.
Amanullah, Sk; Saha, Paramita; Dey, Abhishek; Faraday discussions 234 (2022) 143–158; doi:10.1039/d1fd00076d

data_1565133
_publ_section_title
;
 O<sub>2</sub> reduction by iron porphyrins with electron withdrawing
 groups: to scale or not to scale.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              143
_journal_page_last               158
_journal_paper_doi               10.1039/d1fd00076d
_journal_volume                  234
_journal_year                    2022
_chemical_formula_moiety         'C88 H72 Fe2 N8 O17'
_chemical_formula_sum            'C88 H76 Cl2 Fe2 N12 O13'
_chemical_formula_weight         1692.20
_chemical_name_systematic        FeTEsP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.657(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0718(9)
_cell_length_b                   26.641(3)
_cell_length_c                   36.191(4)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    110.17
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.26
_cell_volume                     7744.6(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.17
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1028
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            78812
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.169
_diffrn_reflns_theta_max         25.169
_diffrn_reflns_theta_min         2.262
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic greenish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plank
_exptl_crystal_F_000             3512
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         13751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0506P)^2^+15.3022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9868
_reflns_number_total             13751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1fd00076d2.cif
_cod_data_source_block           test_ps
_cod_depositor_comments          'Adding full bibliography for 1565133.cif.'
_cod_original_cell_volume        7744.7(15)
_cod_database_code               1565133
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02G(H02B,H02F), C02K(H02G,H02J), C02S(H02K,H02N), C02T(H02S,H02T), C02Y(H02,
 HB), C030(H03A,H03B), C032(H03F,H03G), C033(H03H,H03I)
2.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C015(H015), C01C(H01C), C01H(H01H), C01I(H01I), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U), C01X(H01X), C020(H020),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02C(H02C), C02D(H02D), C02E(H02E), C02H(H02H), C02I(H02I),
 C02L(H02L), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02V(H02X), C02X(H02Z)
2.c Idealised Me refined as rotating group:
 C02U(H02U,H02V,H02W), C02W(H02Y,H,HA), C02Z(H1,HC,HD), C031(H03C,H03D,H03E),
 C034(H03J,H03K,H03L), C035(H03M,H03N,H03O), C036(H03P,H03Q,H03R), C037(H03S,
 H03T,H03U)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id FeTEsP
_olex2_submission_special_instructions 'No special instructions were received'