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_7712800
_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 N7 O Sm'
_chemical_formula_weight         822.15
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
;
2023-03-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9313(5)
_cell_length_b                   16.9639(8)
_cell_length_c                   24.6920(12)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.401
_cell_volume                     4152.6(4)
_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 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  0.0458
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            75787
_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         30.519
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6548
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         12666
_refine_ls_number_restraints     881
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0392P)^2^+3.1680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9829
_reflns_number_total             12666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00861d2.cif
_cod_data_source_block           1-thf-Sm_mo_MK155_2_0m_agross
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712800
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              25601
_shelx_hkl_checksum              63344