Distinct reactivity of iron dihydride <i>vs.</i> iron(hydride)(borohydride) bearing the same bulky PNP ligand in hydrogenation of alkenes and alkynes.
Pandey, Dilip K.; Gridneva, Tatiana; Khaskin, Eugene; Fayzullin, Robert R.; Vasylevskyi, Serhii; Khusnutdinova, Julia R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14809–14820; doi:10.1039/d5dt01350j

data_7719357
_publ_section_title
;
 Distinct reactivity of iron dihydride <i>vs.</i>
 iron(hydride)(borohydride) bearing the same bulky PNP ligand in
 hydrogenation of alkenes and alkynes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14809
_journal_page_last               14820
_journal_paper_doi               10.1039/d5dt01350j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C25 H43 Fe N O2 P2'
_chemical_formula_sum            'C25 H43 Fe N O2 P2'
_chemical_formula_weight         507.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2475(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.27861(10)
_cell_length_b                   15.19420(12)
_cell_length_c                   16.13691(14)
_cell_measurement_reflns_used    28652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3080
_cell_measurement_theta_min      4.0530
_cell_volume                     2668.03(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.591
_diffrn_reflns_theta_min         4.065
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.820
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.97a (Rigaku Oxford Diffraction, 2025).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0510P)^2^+1.3648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             5732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01350j5.cif
_cod_data_source_block           rjk1702
_cod_depositor_comments
'Adding full bibliography for 7719355--7719358.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719357
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.403
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              59391
_shelx_hkl_checksum              14420