N-Heterocyclic silylene complexes of nickel(0).
Glok, Eduard; Werner, Luis; Radius, Udo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14846–14861; doi:10.1039/d5dt01887k

data_1575767
_publ_section_title
;
 N-Heterocyclic silylene complexes of nickel(0).
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14846
_journal_page_last               14861
_journal_paper_doi               10.1039/d5dt01887k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H48 N4 Ni3 O5 Si2'
_chemical_formula_sum            'C45 H48 N4 Ni3 O5 Si2'
_chemical_formula_weight         957.18
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-07 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.846(2)
_cell_angle_beta                 108.990(2)
_cell_angle_gamma                110.077(2)
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_cell_length_b                   13.6548(3)
_cell_length_c                   16.3338(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.9110
_cell_measurement_theta_min      2.8970
_cell_volume                     2228.21(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46281
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
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_diffrn_reflns_theta_max         75.351
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1064P)^2^+4.9369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7157
_reflns_number_total             8986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01887k2.cif
_cod_data_source_block           compound_10
_cod_depositor_comments
'Adding full bibliography for 1575761--1575772.cif.'
_cod_original_cell_volume        2228.21(10)
_cod_database_code               1575767
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              44447