Low coordinate Zn(II) organocations bearing extremely bulky NHC ligands: structural features, air-/water-tolerance and use in hydrosilylation and hydrogenation catalysis.
Xu, Xuejuan; Parmentier, Jordan; Gourlaouen, Christophe; Jacques, Béatrice; Dagorne, Samuel; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15849–15858; doi:10.1039/d4dt02152e

data_7716997
_publ_section_title
;
 Low coordinate Zn(II) organocations bearing extremely bulky NHC ligands:
 structural features, air-/water-tolerance and use in hydrosilylation and
 hydrogenation catalysis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15849
_journal_page_last               15858
_journal_paper_doi               10.1039/d4dt02152e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H32 F5 N2 Zn, C24 B F20'
_chemical_formula_sum            'C71 H32 B F25 N2 Zn'
_chemical_formula_weight         1464.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                72.815(2)
_cell_angle_beta                 79.364(2)
_cell_angle_gamma                66.3250(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9830(6)
_cell_length_b                   14.5294(6)
_cell_length_c                   17.7510(8)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.42
_cell_volume                     3146.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            226519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
 The residual electron density was assigned to a molecule of
 the dichloromethane solvent [84/2 = 42 e per asymmetric unit;
 one molecule of CH2Cl2 would give 42e].
;
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0309P)^2^+1.9664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13512
_reflns_number_total             15062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02152e3.cif
_cod_data_source_block           sdjp200914
_cod_depositor_comments
'Adding full bibliography for 7716994--7716999.cif.'
_cod_database_code               7716997
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.941
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              60582
_shelx_hkl_checksum              90599
_shelx_fab_checksum              64137