Unprecedented bis(silylene)-supported silylone–metal complexes with Si0→ CuI, Si0→ NiI, and Si0→ NiII dative bonds
Shan, Changkai; Dai, Chenshu; Yao, Shenglai; Zhu, Jun; Driess, Matthias; Chemical Communications 61 (2025) 8875–8878; doi:10.1039/D5CC02098K

data_7134551
_publ_section_title
;
 Unprecedented bis(silylene)-supported silylone--metal complexes with
 Si0\\rightarrow CuI, Si0\\rightarrow NiI, and Si0\\rightarrow NiII dative
 bonds
;
_journal_issue                   49
_journal_name_full               'Chemical Communications'
_journal_page_first              8875
_journal_page_last               8878
_journal_paper_doi               10.1039/D5CC02098K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C65 H67 B10 F24 N4 Ni O Si3'
_chemical_formula_weight         1627.30
_chemical_name_systematic        CBSiNiBArF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.730(5)
_cell_angle_beta                 97.912(5)
_cell_angle_gamma                104.587(5)
_cell_formula_units_Z            3
_cell_length_a                   16.2051(10)
_cell_length_b                   18.1741(10)
_cell_length_c                   19.4520(13)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.8400
_cell_measurement_theta_min      2.8460
_cell_volume                     5293.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39223
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             2487
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         18925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1095
_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^)+(0.1750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.3384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             18925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02098k2.cif
_cod_data_source_block           cu-4443_a_sq
_cod_depositor_comments
'Adding full bibliography for 7134548--7134551.cif.'
_cod_database_code               7134551
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              72059
_shelx_hkl_checksum              30083
_shelx_fab_checksum              35170