Redox-enhanced hemilability of a tris(tert-butoxy)siloxy ligand at cerium.
Friedrich, Jochen; Qiao, Yusen; Maichle-Mössmer, Cäcilia; Schelter, Eric J.; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10113–10123; doi:10.1039/c8dt01878b

data_7046919
_publ_section_title
;
 Redox-enhanced hemilability of a tris(tert-butoxy)siloxy ligand at
 cerium.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10113
_journal_page_last               10123
_journal_paper_doi               10.1039/c8dt01878b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C66 H144 Ce K N2 O22 Si4'
_chemical_formula_weight         1609.40
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    250
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.353
_cell_volume                     17757(4)
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_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_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  0.0673
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.103
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_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.675
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_refine_diff_density_min         -0.683
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_refine_ls_abs_structure_details
;
 Flack x determined using 15141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.048(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0461
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_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^)+(0.0163P)^2^+21.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.876
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_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                36244
_reflns_number_total             39176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01878b2.cif
_cod_data_source_block           3_neumo_jfr247a_0ma
_cod_depositor_comments
'Adding full bibliography for 7046916--7046919.cif.'
_cod_original_cell_volume        17757(3)
_cod_database_code               7046919
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              86784