Analogous carbene-stabilised [M<sup>I</sup>-(η<sup>6</sup>-tol)]<sup>+</sup> cations (M = Fe, Co, Ni): synthetic access and [carbene·M<sup>I</sup>]<sup>+</sup> transfer.
Schulz, Annika; Hadlington, Terrance J.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15795–15800; doi:10.1039/d4dt02372b

data_7717024
_publ_section_title
;
 Analogous carbene-stabilised
 [M<sup>I</sup>-(&#x3b7;<sup>6</sup>-tol)]<sup>+</sup> cations (M = Fe,
 Co, Ni): synthetic access and [carbene&#xb7;M<sup>I</sup>]<sup>+</sup>
 transfer.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15795
_journal_page_last               15800
_journal_paper_doi               10.1039/d4dt02372b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H12 B F24, C34 H44 Ni N2'
_chemical_formula_sum            'C66 H56 B F24 N2 Ni'
_chemical_formula_weight         1402.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-11 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.960(3)
_cell_length_b                   19.240(4)
_cell_length_c                   25.710(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     6291(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44810
_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         26.000
_diffrn_reflns_theta_min         1.930
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12355
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1112P)^2^+0.8410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7880
_reflns_number_total             12355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02372b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7717023--7717028.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717024
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10745
_shelx_hkl_checksum              90515