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_7712788
_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            'C40 H66 B Eu N7 O'
_chemical_formula_weight         823.76
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.396(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.934(6)
_cell_length_b                   16.980(10)
_cell_length_c                   12.308(8)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.531
_cell_volume                     2072(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.657
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.6333
_refine_diff_density_max         2.226
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         12637
_refine_ls_number_restraints     1714
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.412
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+2.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11183
_reflns_number_total             12637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           1-thf-Eu_mo_MK154_0m_b
_cod_original_cell_volume        2073(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7712788
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              55193
_shelx_hkl_checksum              36095