Exploring the bimodal nature of a nickel-based catalytic system for the hydrogenation of alkenes and polycyclic aromatic hydrocarbons
Redl, Samuel; Halas, Simon; Monkowius, Uwe; Topf, Christoph; Catalysis Science & Technology 16 (2026) 1238–1249; doi:10.1039/D5CY01341K

data_1576628
_publ_section_title
;
 Exploring the bimodal nature of a nickel-based catalytic system for the
 hydrogenation of alkenes and polycyclic aromatic hydrocarbons
;
_journal_issue                   4
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1238
_journal_page_last               1249
_journal_paper_doi               10.1039/D5CY01341K
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C32 H44 N2 Ni'
_chemical_formula_weight         515.40
_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   mixed
_audit_update_record
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6985(3)
_cell_length_b                   36.7921(10)
_cell_length_c                   12.8730(4)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      19.5221
_cell_measurement_theta_min      2.5105
_cell_volume                     6014.3(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker Quest D8 Eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1713
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            250413
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.29
_diffrn_source_current           5.0
_diffrn_source_power             0.10
_diffrn_source_voltage           20
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear intense orange-red'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5671
_reflns_number_total             14215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01341k2.cif
_cod_data_source_block           SR2723_2
_cod_database_code               1576628
_shelx_res_checksum              96700