One ligand fits all: lanthanide and actinide sandwich complexes comprising the 1,4-bis(trimethylsilyl)cyclooctatetraenyl (=COT′′) ligand
Rausch, Janek; Apostolidis, Christos; Walter, Olaf; Lorenz, Volker; Hrib, Cristian G.; Hilfert, Liane; Kühling, Marcel; Busse, Sabine; Edelmann, Frank T.; New J. Chem. 39 (2015) 7656–; doi:10.1039/C5NJ00991J

data_7054905
_publ_section_title
;
 One ligand fits all: lanthanide and actinide sandwich complexes
 comprising the 1,4-bis(trimethylsilyl)cyclooctatetraenyl
 (=COT&#x2032;&#x2032;) ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7656
_journal_paper_doi               10.1039/C5NJ00991J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C40 H78 Li O6 Pr Si4'
_chemical_formula_weight         915.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.82(3)
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                99.04(3)
_cell_formula_units_Z            2
_cell_length_a                   11.532(2)
_cell_length_b                   12.286(3)
_cell_length_c                   18.388(4)
_cell_measurement_reflns_used    68174
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.25
_cell_volume                     2464.1(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26670
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.509
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         13005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+1.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                12075
_reflns_number_total             13005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00991j1.cif
_cod_data_source_block           ip417
_cod_depositor_comments
'Adding full bibliography for 7054898--7054908.cif.'
_cod_original_cell_volume        2464.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054905