Synthesis and reactivity of a tris(carbene) zinc chloride complex
Sherbow, Tobias J.; Li, Keyan; Zakharov, Lev N.; Pluth, Michael D.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02809C

data_7711209
_publ_section_title
;
 Synthesis and reactivity of a tris(carbene) zinc chloride complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02809C
_journal_year                    2022
_chemical_formula_sum            'C31 H47 B N6 Zn'
_chemical_formula_weight         579.92
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.538(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6870(9)
_cell_length_b                   16.4527(14)
_cell_length_c                   18.4919(15)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      3.66
_cell_volume                     3132.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21092
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.728
_diffrn_reflns_theta_max         66.727
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       cut-prizm
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0582P)^2^+1.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4903
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02809c2.cif
_cod_data_source_block           cu_TJS48_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711209
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              96507