Potential precursors for terminal ytterbium(II) imide complexes bearing the tris(3-tert-butyl-5-methylpyrazolyl)hydroborato ligand
Katzenmayer, Markus; Kracht, Felix; Maichle-Moessmer, Caecilia; Anwander, Reiner; Dalton Transactions  (2023) –; doi:10.1039/D3DT00861D

data_7712796
_publ_section_title
;
 Potential precursors for terminal ytterbium(II) imide complexes bearing
 the tris(3-tert-butyl-5-methylpyrazolyl)hydroborato ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00861D
_journal_year                    2023
_chemical_formula_sum            'C32 H50 B N7 Yb'
_chemical_formula_weight         716.64
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.726(2)
_cell_length_b                   10.5723(12)
_cell_length_c                   16.2311(19)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.547
_cell_volume                     3385.0(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.403
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5516
_refine_diff_density_max         1.814
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10155
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          2.096
_refine_ls_shift/su_mean         0.162
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+1.8942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7475
_reflns_number_total             10155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           2_mo_MK161_0ma_b
_cod_original_cell_volume        3384.9(7)
_cod_database_code               7712796
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.360
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              9355
_shelx_hkl_checksum              92035