Polymeric dimethylytterbium and the terminal methyl complex (Tp<sup>tBu,Me</sup>)Yb(CH<sub>3</sub>)(thf).
Katzenmayer, Markus M.; Wolf, Benjamin M.; Mortis, Alexandros; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Chemical communications (Cambridge, England) 57 (2021) 243–246; doi:10.1039/d0cc06981g

data_7127460
_publ_section_title
;
 Polymeric dimethylytterbium and the terminal methyl complex
 (Tp<sup>tBu,Me</sup>)Yb(CH<sub>3</sub>)(thf).
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1039/d0cc06981g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C31 H55 B N6 O1.5 Yb'
_chemical_formula_weight         719.66
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.970(3)
_cell_angle_beta                 80.792(3)
_cell_angle_gamma                81.066(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6943(12)
_cell_length_b                   15.8997(16)
_cell_length_c                   19.6227(19)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.025
_cell_measurement_theta_min      5.555
_cell_volume                     3515.9(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0889
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            169173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         18045
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+2.6918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12844
_reflns_number_total             18045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06981g2.cif
_cod_data_source_block           6_mo_MK31_0m
_cod_depositor_comments
'Adding full bibliography for 7127457--7127460.cif.'
_cod_original_formula_sum        'C31 H55 B N6 O1.50 Yb'
_cod_database_code               7127460
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              87549
_shelx_hkl_checksum              94144