Mixed-ligand ytterbium(iii) complexes incorporating one or two bidentate (N,O) amide ligands
Deacon, Glen B.; Forsyth, Craig M.; Scott, Natalie M.; Dalton Transactions  (2003) 3216–; doi:10.1039/b303724j

data_7013033
_publ_section_title
;
 Mixed-ligand ytterbium(iii) complexes incorporating one or two
 bidentate (N,O) amide ligands
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3216
_journal_paper_doi               10.1039/b303724j
_journal_year                    2003
_chemical_formula_sum            'C44 H57 N2 O3 Si2 Yb'
_chemical_formula_weight         891.14
_chemical_name_common            ybphoar
_chemical_name_systematic
;
[(2,6-di-tert-butylphenoxo)(bis(N-(2-phenoxyphenyl)-N-trimethylsilyla
mido)ytterbium(III)]
;
_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                77.7021(6)
_cell_angle_beta                 82.8115(6)
_cell_angle_gamma                88.2532(4)
_cell_formula_units_Z            4
_cell_length_a                   13.8480(1)
_cell_length_b                   15.6557(2)
_cell_length_c                   20.1433(2)
_cell_measurement_reflns_used    59052
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.48
_cell_volume                     4233.29(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59052
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   empirical/multiscan
_exptl_absorpt_process_details   'SORTAV (R. Blessing 1997)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         19744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+3.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                15006
_reflns_number_total             19744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303724j.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        4233.3(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013033