Trinuclear [FeIII2-Mg<sup>II</sup>] compounds with aminopyridines as precursors for supported CC bond hydrogenation catalysts at atmospheric pressure in a plug-flow reactor.
Koshenskova, Kseniya A.; Tigai, Yana A.; Nebykov, Denis N.; Lagutina, Anastasia V.; Mokhov, Vladimir M.; Dolgushin, Fedor M.; Razvorotneva, Lada S.; Efimov, Nikolay N.; Babeshkin, Konstantin A.; Gogoleva, Natalia V.; Imshennik, Vladimir K.; Novichikhin, Sergey V.; Eremenko, Igor L.; Lutsenko, Irina A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9329–9337; doi:10.1039/d5dt00653h

data_7718785
_publ_section_title
;
 Trinuclear [FeIII2-Mg<sup>II</sup>] compounds with aminopyridines as
 precursors for supported C&#xe001;C bond hydrogenation catalysts at
 atmospheric pressure in a plug-flow reactor.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9329
_journal_page_last               9337
_journal_paper_doi               10.1039/d5dt00653h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C35 H62 Fe2 Mg N2 O14'
_chemical_formula_weight         870.87
_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     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-08 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9210(4)
_cell_length_b                   22.5802(8)
_cell_length_c                   17.5040(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      2.56
_cell_volume                     4539.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            120665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.9031.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13224
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0303P)^2^+3.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11403
_reflns_number_total             13224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00653h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7718784--7718785.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718785
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              70496
_shelx_hkl_checksum              7995