Rare-earth-metal trimethylsilylmethyl ate complexes.
Mortis, Alexandros; Kracht, Felix; Berger, Tassilo; Lebon, Jakob; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 52 (2022) 44–51; doi:10.1039/d2dt03491c

data_7711884
_publ_section_title
;
 Rare-earth-metal trimethylsilylmethyl ate complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              44
_journal_page_last               51
_journal_paper_doi               10.1039/d2dt03491c
_journal_volume                  52
_journal_year                    2022
_chemical_formula_sum            'C48 H120 Li2 O4 Sc2 Si8'
_chemical_formula_weight         1089.95
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2022-10-26 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0230(13)
_cell_angle_beta                 90.093(14)
_cell_angle_gamma                90.071(9)
_cell_formula_units_Z            2
_cell_length_a                   13.0921(6)
_cell_length_b                   13.0811(6)
_cell_length_c                   21.0745(15)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.482
_cell_volume                     3609.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0221
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17319
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.241
_diffrn_reflns_theta_max         22.241
_diffrn_reflns_theta_min         1.555
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.260
_exptl_transmission_factor_max   0.7447
_exptl_transmission_factor_min   0.6370
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1841
_refine_ls_number_reflns         13964
_refine_ls_number_restraints     6868
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.228
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+8.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2256
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10809
_reflns_number_total             13964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03491c2.cif
_cod_data_source_block           2_mo_FK173Neu_0mtri
_cod_depositor_comments
'Adding full bibliography for 7711884--7711886.cif.'
_cod_database_code               7711884
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              46519
_shelx_hkl_checksum              62378