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_1566029
_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         'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_sum            'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_weight         698.24
_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   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                113.213(1)
_cell_angle_beta                 106.029(1)
_cell_angle_gamma                94.152(1)
_cell_formula_units_Z            2
_cell_length_a                   9.17932(18)
_cell_length_b                   13.9790(3)
_cell_length_c                   14.4063(3)
_cell_measurement_reflns_used    45989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      1.58
_cell_volume                     1598.14(6)
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56990
_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         34.998
_diffrn_reflns_theta_min         1.620
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_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    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         14069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.2387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12232
_reflns_number_total             14069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05473b2.cif
_cod_data_source_block           l1083a
_cod_original_cell_volume        1598.15(6)
_cod_database_code               1566029
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14671
_shelx_hkl_checksum              68469