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_1576623
_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_absolute_configuration ad
_chemical_formula_sum            'C37 H50 Br N2 Ni'
_chemical_formula_weight         661.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-10-04 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2007(4)
_cell_length_b                   31.6600(9)
_cell_length_c                   10.5824(3)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.8312
_cell_measurement_theta_min      2.5538
_cell_volume                     4080.5(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest 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  0.0539
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            90997
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.56
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.77
_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 violet'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.447
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.111(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0945P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5947
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01341k2.cif
_cod_data_source_block           SR2673
_cod_database_code               1576623
_shelx_res_checksum              93880