Crystal structure of the [(THF)Cs(μ-η^5^:η^5^-Cp')~3~Yb]~<i>n~</i> oligomer
Huh, Daniel N.; Ziller, Joseph W.; Evans, William J.; Acta Crystallographica Section E 76 (2020) 1131–1135; doi:10.1107/S2056989020008051

data_2243527
_publ_section_title
;
 Crystal structure of the [(THF)Cs(\m-\h^5^:\h^5^-Cp')~3~Yb]~<i>n~</i>
 oligomer
;
_journal_coeditor_code           ZL2785
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1131
_journal_page_last               1135
_journal_paper_doi               10.1107/S2056989020008051
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cs Yb (C8 H13 Si)3 (C4 H8 O)]'
_chemical_formula_sum            'C28 H47 Cs O Si3 Yb'
_chemical_formula_weight         789.87
_chemical_name_systematic
Poly[(tetrahydrofuran)tris[\m-\h^5^:\h^5^-1-(trimethylsilyl)cyclopentadienyl]caesium(I)ytterbium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.0668(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4401(4)
_cell_length_b                   16.8718(8)
_cell_length_c                   21.0246(10)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.28
_cell_volume                     3346.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40586
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0229P)^2^+0.1327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                6580
_reflns_number_total             8223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2785sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243527
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.743
_shelx_hkl_checksum              3716
_shelx_res_checksum              58995
_cod_database_fobs_code 2243527