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_1570991
_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         'C24 H24 Fe N7 O2, C4 H10 O, C24 H20 B'
_chemical_formula_sum            'C52 H54 B Fe N7 O3'
_chemical_formula_weight         891.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5624(9)
_cell_length_b                   26.5624(9)
_cell_length_c                   14.7302(7)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     10393.1(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_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  0.1139
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            255937
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    0.336
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       Solid
_exptl_crystal_F_000             3760
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 5634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0454P)^2^+2.0383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12297
_reflns_number_total             12838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06753j2.cif
_cod_data_source_block           sp180423akzoxfe2_0ma
_cod_depositor_comments
;
Adding full bibliography for 1570991--1570993.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C208 H216 B4 Fe4 N28 O12'
_cod_original_formula_weight         3566.72
_cod_original_formula_moiety
'4(C24 H24 Fe N7 O2), 4(C4 H10 O), 4(C24 H20 B)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        10393.1(9)
_cod_database_code               1570991
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.041) H35(0.038) H34(0.037) H33(0.03) H43(0.031) H42(0.041)
 H41(0.043) H47(0.035) H48(0.035) H49(0.03) H45(0.029) H46(0.033) H36(0.034)
 H37(0.031) H26(0.027) H27(0.032) H28(0.036) H29(0.035) H30(0.029) H39(0.03)
 H40(0.039) H53A(0.107) H53B(0.107) H53C(0.107) H52A(0.082) H52B(0.082)
 H51A(0.091) H51B(0.091) H50A(0.122) H50B(0.122) H50C(0.122) H10(0.032)
 H9(0.032) H8(0.028) H20A(0.042) H20B(0.042) H20C(0.042) H17(0.028) H16(0.029)
 H15(0.027) H6(0.039) H5(0.051) H4(0.055) H3(0.047) H2A(0.037) H13A(0.048)
 H13B(0.048) H13C(0.048) H22A(0.046) H22B(0.046) H22C(0.046) H24A(0.047)
 H24B(0.047) H24C(0.047)
 Fixed X: H35(0.236091) H34(0.294638) H33(0.302734) H43(0.155589) H42(0.08448)
 H41(0.090418) H47(0.296214) H48(0.250016) H49(0.236433) H45(0.312937)
 H46(0.327042) H36(0.186206) H37(0.193722) H26(0.258988) H27(0.322297)
 H28(0.406834) H29(0.426571) H30(0.363336) H39(0.240836) H40(0.169133)
 H53A(0.219994) H53B(0.197057) H53C(0.241329) H52A(0.185862) H52B(0.14156)
 H51A(0.092931) H51B(0.136039) H50A(0.145635) H50B(0.106337) H50C(0.087382)
 H10(0.19474) H9(0.156847) H8(0.176727) H20A(0.436934) H20B(0.420574)
 H20C(0.397231) H17(0.360602) H16(0.302827) H15(0.245431) H6(0.140547)
 H5(0.081318) H4(0.103648) H3(0.185557) H2A(0.245119) H13A(0.292792)
 H13B(0.259129) H13C(0.232954) H22A(0.406495) H22B(0.449612) H22C(0.423285)
 H24A(0.165766) H24B(0.20548) H24C(0.166678)
 Fixed Y: H35(0.686727) H34(0.711295) H33(0.666138) H43(0.602851)
 H42(0.562072) H41(0.480969) H47(0.685726) H48(0.721831) H49(0.677762)
 H45(0.559389) H46(0.603259) H36(0.615259) H37(0.570972) H26(0.487713)
 H27(0.434383) H28(0.454291) H29(0.529308) H30(0.581958) H39(0.484367)
 H40(0.442479) H53A(0.346473) H53B(0.348342) H53C(0.3861) H52A(0.425063)
 H52B(0.388869) H51A(0.458992) H51B(0.495563) H50A(0.5327) H50B(0.493789)
 H50C(0.535614) H10(0.420239) H9(0.34851) H8(0.325298) H20A(0.519307)
 H20B(0.490708) H20C(0.544726) H17(0.44692) H16(0.385235) H15(0.350937)
 H6(0.385889) H5(0.324784) H4(0.240615) H3(0.215568) H2A(0.275483)
 H13A(0.491101) H13B(0.53606) H13C(0.484994) H22A(0.316081) H22B(0.356756)
 H22C(0.354403) H24A(0.583564) H24B(0.595825) H24C(0.550203)
 Fixed Z: H35(0.93018) H34(0.820575) H33(0.686117) H43(0.617271) H42(0.563538)
 H41(0.50149) H47(0.312315) H48(0.430465) H49(0.564881) H45(0.46311)
 H46(0.328852) H36(0.904344) H37(0.768804) H26(0.711495) H27(0.761133)
 H28(0.735956) H29(0.658727) H30(0.607199) H39(0.542252) H40(0.491207) H53A(-
 0.26658) H53B(-0.166175) H53C(-0.194352) H52A(-0.299798) H52B(-0.265241) H51A(-
 0.216563) H51B(-0.254662) H50A(-0.110395) H50B(-0.067286) H50C(-0.137618) H10(-
 0.027206) H9(0.038033) H8(0.186641) H20A(0.368107) H20B(0.459065)
 H20C(0.435757) H17(0.529205) H16(0.57772) H15(0.47623) H6(0.361807)
 H5(0.407983) H4(0.412616) H3(0.377439) H2A(0.331316) H13A(-0.079377) H13B(-
 0.040063) H13C(-0.073163) H22A(0.138338) H22B(0.157792) H22C(0.060163)
 H24A(0.298196) H24B(0.376845) H24C(0.388648)
;
_shelx_res_checksum              33525
_shelx_fab_checksum              89460
_olex2_submission_special_instructions 'No special instructions were received'