The "Wanderlust" of Me<sub>3</sub>Si groups in rare-earth triple-decker complexes: a combined experimental and computational study.
Lorenz, Volker; Liebing, Phil; Bathelier, Adrien; Engelhardt, Felix; Maron, Laurent; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.; Chemical communications (Cambridge, England) 54 (2018) 10280–10283; doi:10.1039/c8cc05317k

data_7122213
_publ_section_title
;
 The &quot;Wanderlust&quot; of Me<sub>3</sub>Si groups in rare-earth
 triple-decker complexes: a combined experimental and computational study.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10280
_journal_page_last               10283
_journal_paper_doi               10.1039/c8cc05317k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C42 H72 Si6 Tb2'
_chemical_formula_weight         1063.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.070(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.141(4)
_cell_length_b                   12.664(3)
_cell_length_c                   20.822(4)
_cell_measurement_reflns_used    48052
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.279
_cell_measurement_theta_min      1.942
_cell_volume                     4770.6(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      ' 208 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48052
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         1.942
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  1.407
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'R. H. Blessing, Acta Cryst. (1995), A51, 33-38.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         12657
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+2.3856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10665
_reflns_number_total             12657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05317k2.cif
_cod_data_source_block           sortav
_cod_depositor_comments
'Adding full bibliography for 7122212--7122216.cif.'
_cod_original_cell_volume        4770.6(17)
_cod_database_code               7122213
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details
'R. H. Blessing, Acta Cryst. (1995), A51, 33-38.'
_shelx_res_checksum              92054