Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.
Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence; Faraday discussions 234 (2022) 109–128; doi:10.1039/d1fd00066g

data_1566366
_publ_section_title
;
 Explorations of the nonheme high-valent iron-oxo landscape: crystal
 structure of a synthetic complex with an [FeIV2(\m-O)<sub>2</sub>]
 diamond core relevant to the chemistry of sMMOH.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              109
_journal_page_last               128
_journal_paper_doi               10.1039/d1fd00066g
_journal_volume                  234
_journal_year                    2022
_chemical_formula_moiety
'C54 H74 Fe2 N8 O8, 4(Cl O4), 4(C2 H3 N), 0.895(H2 O)'
_chemical_formula_sum            'C62 H87.79 Cl4 Fe2 N12 O24.9'
_chemical_formula_weight         1653.05
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.1520(10)
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_cell_angle_gamma                87.7530(10)
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_cell_length_b                   13.3450(15)
_cell_length_c                   25.013(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.29
_cell_volume                     3754.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics
;
Mercury 3.3 (Build RC5)
POV-Ray for Windows- version 3.7.0.msvc10.win64
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33117
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.971
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.932
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+1.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10659
_reflns_number_total             16744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1fd00066g2.cif
_cod_data_source_block           11133_0m
_cod_depositor_comments
'Adding full bibliography for 1566366--1566368.cif.'
_cod_original_formula_sum        'C62 H87.79 Cl4 Fe2 N12 O24.90'
_cod_database_code               1566366
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47107