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_7054900
_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_moiety         'C34 H64 Si6 Th'
_chemical_formula_sum            'C34 H64 Si6 Th'
_chemical_formula_weight         873.43
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9990(12)
_cell_length_b                   25.1674(15)
_cell_length_c                   17.8458(10)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.422
_cell_volume                     8594.7(9)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_radiation_source         'Microfocus Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.543
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       quader
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0218P)^2^+27.7193P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8299
_reflns_number_total             10200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00991j1.cif
_cod_data_source_block           cait28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054898--7054908.cif.
;
_cod_database_code               7054900
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.711
_shelxl_version_number           2013-2
_shelx_res_checksum              68528