Salen-type nickel(II) complexes for distinct selective hydrosilylation of alkenes under mild conditions.
Szarłan, Bartłomiej; Robaszkiewicz, Jakub; Pawluć, Piotr; Kubicki, Maciej; Zaranek, Maciej; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7088–7094; doi:10.1039/d4dt03257h

data_7718424
_publ_section_title
;
 Salen-type nickel(II) complexes for distinct selective hydrosilylation of
 alkenes under mild conditions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7088
_journal_page_last               7094
_journal_paper_doi               10.1039/d4dt03257h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C16 H14 N2 Ni O2'
_chemical_formula_sum            'C16 H14 N2 Ni O2'
_chemical_formula_weight         325.00
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   26.1363(11)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2037
_cell_measurement_theta_min      6.4081
_cell_volume                     2699.5(2)
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans, \p scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25804
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.359
_diffrn_reflns_theta_min         3.382
_diffrn_source                   'Incoatec ImS DII'
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0515P)^2^+1.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2363
_reflns_number_total             2665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03257h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7718423--7718425.cif.'
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