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_7719356
_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 H45 Fe N3 P2'
_chemical_formula_sum            'C23 H45 Fe N3 P2'
_chemical_formula_weight         481.41
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_space_group_name_Hall           '-I 2ya'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2025-08-09 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.2330
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_computing_data_collection       'CrysAlisPro 1.171.44.104a (Rigaku OD, 2025)'
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_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)
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_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_k_min       -9
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.104a (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    1.249
_exptl_crystal_description       plank
_exptl_crystal_F_000             2080
_exptl_crystal_recrystallization_method pentane
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_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0537
_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^)+(0.1122P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4503
_reflns_number_total             5095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01350j5.cif
_cod_data_source_block           rjk1943
_cod_depositor_comments
'Adding full bibliography for 7719355--7719358.cif.'
_cod_original_cell_volume        5119.79(16)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7719356
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.066
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              47069
_shelx_hkl_checksum              980