Homoleptic Tris(α,ω-alkanediyl)yttriates of the Type [{Li(dme)}3{Y(CH2-X-CH2)3}] (X = C2H4, C3H6, Si(CH3)2)
Fischer, Reinald; Bode, Stefan; Köhler, Mathias; Langer, Jens; Görls, Helmar; Hager, Martin D.; Schubert, Ulrich S.; Westerhausen, Matthias; Organometallics 34 (2015) 23–; doi:10.1021/om500686c

data_4085018
_publ_section_title
;
 Homoleptic Tris(\a,\w-alkanediyl)yttriates of the Type
 [{Li(dme)}3{Y(CH2-X-CH2)3}] (X = C2H4, C3H6, Si(CH3)2)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              23
_journal_paper_doi               10.1021/om500686c
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 H54 Li3 O6 Y'
_chemical_formula_sum            'C24 H54 Li3 O6 Y'
_chemical_formula_weight         548.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.066(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1504(2)
_cell_length_b                   17.0701(3)
_cell_length_c                   17.8492(4)
_cell_measurement_temperature    133(2)
_cell_volume                     3035.20(11)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9234
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+13.0027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3056
_reflns_number_total             3468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500686c_si_001.cif
_cod_data_source_block           FO4392
_cod_depositor_comments
'Adding full bibliography for 4085018--4085020.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4085018