Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich Complexes of Lanthanides.
Xémard, Mathieu; Zimmer, Sébastien; Cordier, Marie; Goudy, Violaine; Ricard, Louis; Clavaguéra, Carine; Nocton, Grégory; Journal of the American Chemical Society 140 (2018) 14433–14439; doi:10.1021/jacs.8b09081

data_4133232
_publ_section_title
;
 Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich
 Complexes of Lanthanides.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14433
_journal_page_last               14439
_journal_paper_doi               10.1021/jacs.8b09081
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C25 H41 O4 Yb, C9 H9'
_chemical_formula_sum            'C34 H50 O4 Yb'
_chemical_formula_weight         695.78
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5501(4)
_cell_length_b                   12.9804(4)
_cell_length_c                   8.9048(3)
_cell_measurement_reflns_used    8331
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.5268
_cell_measurement_theta_min      2.7371
_cell_volume                     1566.23(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT(Sheldrick,2014)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10729
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         3.139
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.023(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0246P)^2^+0.0344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.884
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_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3642
_reflns_number_total             3733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09081_si_002.cif
_cod_data_source_block           3
_cod_database_code               4133232
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              75609
_shelx_hkl_checksum              88569