Divalent Lanthanide Metal Complexes of a Triazacyclononane-Functionalized Tetramethylcyclopentadienyl Ligand: X-ray Crystal Structures of [C5Me4SiMe2(iPr2-tacn)]LnI (Ln = Sm, Yb; tacn = 1,4-Diisopropyl-1,4,7-triazacyclononane)
Giesbrecht, Garth R.; Cui, Chunming; Shafir, Alexandr; Schmidt, Joseph A. R.; Arnold, John; Organometallics 21 (2002) 3841–; doi:10.1021/om020372b

data_4076982
_publ_section_title
;
 Divalent Lanthanide Metal Complexes of a Triazacyclononane-Functionalized
 Tetramethylcyclopentadienyl Ligand:&#x00A0; X-ray Crystal Structures of
 [C5Me4SiMe2(iPr2-tacn)]LnI (Ln = Sm, Yb; tacn =
 1,4-Diisopropyl-1,4,7-triazacyclononane)
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3841
_journal_paper_doi               10.1021/om020372b
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C23 H44 I N3 Si Yb '
_chemical_formula_sum            'C23 H44 I N3 Si Yb'
_chemical_formula_weight         690.65
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Feb 26 14:59:13 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            8
_cell_length_a                   17.8561(9)
_cell_length_b                   16.5768(8)
_cell_length_c                   18.0698(9)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    137.2
_cell_measurement_theta_max      42.1
_cell_measurement_theta_min      3.0
_cell_volume                     5348.6(5)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      137.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24078
_diffrn_reflns_theta_max         25.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.711
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.640
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0308
_refine_ls_wR_factor_gt          0.0210
_refine_ls_wR_factor_ref         0.0210
_reflns_number_gt                1927
_reflns_number_total             5064
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            om020372b.cif
_cod_data_source_block           CpTacn-YbI_resolved_by_Alex_Shafir
_cod_original_cell_volume        5348.6(4)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C23 H44 I N3 Si Yb '
_cod_database_code               4076982