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_7127458
_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            'C24 H40 O Yb'
_chemical_formula_weight         517.60
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.521(3)
_cell_length_b                   15.070(4)
_cell_length_c                   18.244(5)
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.609
_cell_volume                     2342.7(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 1.000
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.046
_diffrn_reflns_theta_min         1.753
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       column
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.5759
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 2558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         8160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0143P)^2^+0.0070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6513
_reflns_number_total             8160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06981g2.cif
_cod_data_source_block           5_mo_MK103_P212121
_cod_depositor_comments
'Adding full bibliography for 7127457--7127460.cif.'
_cod_original_cell_volume        2342.8(12)
_cod_database_code               7127458
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              73102
_shelx_hkl_checksum              56803