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_7122214
_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_moiety         'C84 H144 Si12 Y4'
_chemical_formula_sum            'C84 H144 Si12 Y4'
_chemical_formula_weight         1846.70
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_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.
;
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_cell_angle_gamma                86.58(5)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 232 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
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_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19151
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
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_diffrn_reflns_theta_min         1.754
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8737
_refine_ls_number_restraints     1698
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0665P)^2^+2.8238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6643
_reflns_number_total             8737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05317k2.cif
_cod_data_source_block           fe0109_a
_cod_depositor_comments
'Adding full bibliography for 7122212--7122216.cif.'
_cod_database_code               7122214
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   'STOE X-RED'
_shelx_res_checksum              43115