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_7719355
_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         'C23 H43 Br2 Fe N P2, C H2 Cl2'
_chemical_formula_sum            'C24 H45 Br2 Cl2 Fe N P2'
_chemical_formula_weight         696.12
_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                 108.525(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5738(4)
_cell_length_b                   14.5499(3)
_cell_length_c                   15.2532(4)
_cell_measurement_reflns_used    21595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1250
_cell_measurement_theta_min      2.3870
_cell_volume                     3066.81(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021).
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_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'liquid diffusion of pentane to a DCM solution at -30 \%C'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0441
_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^)+6.9548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9109
_reflns_number_total             10661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01350j5.cif
_cod_data_source_block           jk910
_cod_depositor_comments
'Adding full bibliography for 7719355--7719358.cif.'
_cod_original_cell_volume        3066.83(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719355
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              45658
_shelx_hkl_checksum              20187