A sterically crowded ytterbium(II) thiolate: <i>trans</i>-bis(2,4,6,2'',4'',6''-hexaisopropyl-1,1':3',1''-terphenyl-2'-thiolato-<i>S</i>)tetrakis(tetrahydrofuran-<i>O</i>)ytterbium(II)
Niemeyer, Mark; Acta Crystallographica Section E 57 (2001) m396–m398; doi:10.1107/S160053680101306X

data_2200579
_publ_section_title
;A sterically crowded ytterbium(II) thiolate:
 <i>trans</i>-bis(2,4,6,2'',4'',6''-hexaisopropyl-1,1':3',1''-terphenyl-2'-thiolato-<i>S</i>)tetrakis(tetrahydrofuran-<i>O</i>)ytterbium(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S160053680101306X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Yb (C36 H49 S)2 (C4 H8 O)4]'
_chemical_formula_moiety         'C88 H130 O4 S2 Yb'
_chemical_formula_sum            'C88 H130 O4 S2 Yb'
_chemical_formula_weight         1489.08
_chemical_name_systematic
;trans-bis(2,4,6,2'',4'',6''-hexaisopropyl-1,1':3',1''-terphenyl-2'-thiolato-S)-
tetrakis(tetrahydrofuran-O)ytterbium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.666(3)
_cell_length_b                   16.277(3)
_cell_length_c                   18.575(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      16.7
_cell_volume                     4081.1(15)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rebuild Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9278
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .604
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         .76
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .128
_reflns_number_gt                6008
_reflns_number_total             8906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6051.cif
_cod_data_source_block           I
_cod_original_cell_volume        4081.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200579
_cod_database_fobs_code          2200579