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_1566031
_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         'C27 H36 Fe2 N2 O5 P2, 1.5(C6 H6)'
_chemical_formula_sum            'C36 H45 Fe2 N2 O5 P2'
_chemical_formula_weight         759.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 95.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2797(4)
_cell_length_b                   23.4414(12)
_cell_length_c                   16.6539(8)
_cell_measurement_reflns_used    29968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.51
_cell_volume                     3603.0(3)
_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  0.1090
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66913
_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         27.499
_diffrn_reflns_theta_min         1.505
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6240
_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            brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+7.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05473b2.cif
_cod_data_source_block           l1199a
_cod_original_cell_volume        3603.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566031
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              73995
_shelx_hkl_checksum              89486