Mimicking reactive high-valent diiron-<i>μ</i><sub>2</sub>-oxo intermediates of nonheme enzymes by an iron tetracarbene complex.
Schlachta, Tim P.; Anneser, Markus R.; Schlagintweit, Jonas F.; Jakob, Christian H. G.; Hintermeier, Carolin; Böth, Alexander D; Haslinger, Stefan; Reich, Robert M.; Kühn, Fritz E; Chemical communications (Cambridge, England) 57 (2021) 6644–6647; doi:10.1039/d1cc02027g

data_7128463
_publ_section_title
;
 Mimicking reactive high-valent diiron-<i>\m</i><sub>2</sub>-oxo
 intermediates of nonheme enzymes by an iron tetracarbene complex.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6644
_journal_page_last               6647
_journal_paper_doi               10.1039/d1cc02027g
_journal_volume                  57
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C36 H38 Fe2 N18 O, 5(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C42 H47 F30 Fe2 N21 O P5'
_chemical_formula_weight         1698.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.998(1)
_cell_angle_beta                 93.518(1)
_cell_angle_gamma                115.272(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1708(3)
_cell_length_b                   12.6323(3)
_cell_length_c                   23.6169(5)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.1708
_cell_measurement_theta_min      2.6179
_cell_volume                     3264.86(13)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84113
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
The unit cell contains one molecule of acetonitrile which has been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Tert-butylnitrile was used as 
solvent for crystallization.
;
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11929
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0335P)^2^+3.7377P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                9322
_reflns_number_total             11929
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            d1cc02027g2.cif
_cod_data_source_block           annma26_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7128463.cif.'
_cod_database_code               7128463