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_1570992
_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_sum            'C3.33 H3.89 Cl0.22 Fe0.11 N O1.11'
_chemical_formula_weight         89.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                102.0800(10)
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                96.5610(10)
_cell_formula_units_Z            18
_cell_length_a                   8.1243(3)
_cell_length_b                   13.3350(4)
_cell_length_c                   17.7851(5)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.52
_cell_volume                     1870.95(10)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0462
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+5.3403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6330
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06753j2.cif
_cod_data_source_block           SP091023AKZ_NOCH3_FeII_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570991--1570993.cif.'
_cod_database_code               1570992
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              47585