syn-Selective hydrosilylation and hydroboration of alkynes at room temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex
Pradhan, Chandini; Dubey, Shivansh; Samal, Pragnya Paramita; Krishnamurty, Sailaja; Punji, Benudhar; Catalysis Science & Technology 15 (2025) 6716–6725; doi:10.1039/D5CY00766F

data_1575817
_publ_section_title
;
 syn-Selective hydrosilylation and hydroboration of alkynes at room
 temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex
;
_journal_issue                   22
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6716
_journal_page_last               6725
_journal_paper_doi               10.1039/D5CY00766F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C30 H26 Br4 Fe2 N6'
_chemical_formula_weight         901.91
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2nqg40
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-15 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.416(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.985(7)
_cell_length_b                   11.002(5)
_cell_length_c                   20.120(9)
_cell_measurement_temperature    273(2)
_cell_volume                     3240(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_unetI/netI     0.2423
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13273
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    5.860
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             1760
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.0896
_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^)+(0.0828P)^2^+16.4065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2400
_reflns_number_total             5536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00766f2.cif
_cod_data_source_block           try_a
_cod_depositor_comments          'Adding full bibliography for 1575817.cif.'
_cod_original_cell_volume        3239(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575817
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              61746
_shelx_hkl_checksum              54084