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_7013034
_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            'C16 H23 Cl N O Si Yb'
_chemical_formula_weight         481.93
_chemical_name_common            ybcacl
_chemical_name_systematic
;
Dichlorobis(methylcyclopentadienyl)bis(N-(2-methoxyphenyl)-N-trimethy
lsilylamido)diytterbium(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                76.953(1)
_cell_angle_beta                 78.027(1)
_cell_angle_gamma                64.868(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5538(1)
_cell_length_b                   9.7537(2)
_cell_length_c                   12.0433(2)
_cell_measurement_reflns_used    8975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.50
_cell_volume                     879.06(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.984
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed/Gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.741
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3834
_reflns_number_total             4293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303724j.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        879.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013034