Scandium bis(trimethylsilyl)methyl complexes revisited: extending the <sup>45</sup>Sc NMR chemical shift range and a new structural motif of Li[CH(SiMe<sub>3</sub>)<sub>2</sub>].
Mortis, Alexandros; Barisic, Damir; Eichele, Klaus; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7829–7841; doi:10.1039/d0dt01247e

data_7704430
_publ_section_title
;
 Scandium bis(trimethylsilyl)methyl complexes revisited: extending the
 <sup>45</sup>Sc NMR chemical shift range and a new structural motif of
 Li[CH(SiMe<sub>3</sub>)<sub>2</sub>].
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7829
_journal_page_last               7841
_journal_paper_doi               10.1039/d0dt01247e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H84 Li O3 Sc Si6'
_chemical_formula_weight         761.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.579(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.659(4)
_cell_length_b                   12.098(2)
_cell_length_c                   34.338(6)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      1.721
_cell_volume                     9718(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1211
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            66074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.199
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       needle
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0485P)^2^+10.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6218
_reflns_number_total             10010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01247e2.cif
_cod_data_source_block           4_mo_AM263_0m
_cod_depositor_comments
'Adding full bibliography for 7704428--7704433.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704430
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              61266