Combining Metal‐Metal Cooperativity, Metal‐Ligand Cooperativity and Chemical Non‐Innocence in Diiron Carbonyl Complexes
van Beek, Cody; van Leest, Nicolaas P.; Lutz, Martin; de Vos, Sander D.; Klein Gebbink, Robertus J.M.; de Bruin, Bas; Broere, Daniel L. J.; Chemical Science  (2022) –; doi:10.1039/D1SC05473B

data_1566030
_publ_section_title
;
 Combining Metal&#x2010;Metal Cooperativity, Metal&#x2010;Ligand
 Cooperativity and Chemical Non&#x2010;Innocence in Diiron Carbonyl
 Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05473B
_journal_year                    2022
_chemical_formula_moiety         'C31 H43 Fe2 K N2 O6 P2'
_chemical_formula_sum            'C31 H43 Fe2 K N2 O6 P2'
_chemical_formula_weight         752.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.275(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9530(8)
_cell_length_b                   10.2928(4)
_cell_length_c                   28.5081(9)
_cell_measurement_reflns_used    39635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.48
_cell_volume                     7028.5(4)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0371P)^2^+9.7860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6498
_reflns_number_total             8081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05473b2.cif
_cod_data_source_block           l1177a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566030
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74154
_shelx_hkl_checksum              72914