Catalytic reduction of oxygen to water by non-heme iron complexes: exploring the effect of the secondary coordination sphere proton exchanging site.
Santra, Aakash; Das, Avijit; Kaur, Simarjeet; Jain, Priya; Ingole, Pravin P.; Paria, Sayantan; Chemical science 15 (2024) 4095–4105; doi:10.1039/d3sc06753j

data_1570993
_publ_section_title
;
 Catalytic reduction of oxygen to water by non-heme iron complexes:
 exploring the effect of the secondary coordination sphere proton
 exchanging site.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4095
_journal_page_last               4105
_journal_paper_doi               10.1039/d3sc06753j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'0.066(C36 H33 B Fe N7 O2), 0.066(C24 H20 B), 0.066(C2 H3 N)'
_chemical_formula_sum
'C4.327869 H4.327869 B0.131148 Fe0.065574 N0.52459 O0.196721'
_chemical_formula_weight         71.922
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.232(2)
_cell_angle_gamma                90
_cell_formula_units_Z            61
_cell_length_a                   18.5453(11)
_cell_length_b                   15.6403(8)
_cell_length_c                   21.1386(11)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.21
_cell_volume                     5789.2(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      116.00
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.9928
_diffrn_reflns_Laue_measured_fraction_max 0.9928
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            153314
_diffrn_reflns_point_group_measured_fraction_full 0.9928
_diffrn_reflns_point_group_measured_fraction_max 0.9928
_diffrn_reflns_theta_full        25.0826
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.315
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Block
_exptl_crystal_F_000             2314.755
_refine_diff_density_max         0.5523
_refine_diff_density_min         -0.5435
_refine_diff_density_rms         0.0844
_refine_ls_d_res_high            0.8383
_refine_ls_d_res_low             11.6647
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0575
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+5.3422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7742
_reflns_number_total             10215
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc06753j2.cif
_cod_data_source_block           SP190523AKZOxFeIII_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570991--1570993.cif.'
_cod_original_cell_volume        5789.2(6)
_cod_database_code               1570993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C17(H17), C16(H16), C15(H15), C8(H8),
 C9(H9), C10(H10), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C48(H48), C47(H47), C46(H46), C45(H45),
  C44(H44), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C42(H42), C41(H41), C40(H40), C39(H39),
  C38(H38)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C13(H13a,H13b,
 H13c), C62(H62a,H62b,H62c)
;
_olex2_submission_special_instructions 'No special instructions were received'