Synthesis and Structural Characterization of 2,6-Dimesitylphenyl Complexes of Scandium, Ytterbium, and Yttrium
Gerd W. Rabe; Christian D. Bérubé; Glenn P. A. Yap; Kin-Chung Lam; Thomas E. Concolino; Arnold L. Rheingold; Inorganic Chemistry 41 (2002) 1446–1453; doi:10.1021/ic0109492

data_4317705
_publ_section_title
;
 Synthesis and Structural Characterization of 2,6-Dimesitylphenyl
 Complexes of Scandium, Ytterbium, and Yttrium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1446
_journal_page_last               1453
_journal_paper_doi               10.1021/ic0109492
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40 H58 Cl2 Li O4 Yb'
_chemical_formula_weight         853.74
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.7353(6)
_cell_angle_beta                 102.8964(6)
_cell_angle_gamma                94.8058(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2252(2)
_cell_length_b                   11.3497(2)
_cell_length_c                   18.5814(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2062.09(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12419
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.5289
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.211
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                7651
_reflns_number_total             8348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0109492_4.cif
_cod_data_source_block           rab20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2062.09(5)
_cod_database_code               4317705