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_4076981
_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_sum            'C23 H44 I N3 O0.5 Si Sm'
_chemical_formula_weight         675.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6084(10)
_cell_length_b                   18.1368(10)
_cell_length_c                   18.0899(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5777.2(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25541
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.158
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             2688
_refine_diff_density_max         1.373
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.606
_refine_ls_goodness_of_fit_obs   1.838
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.591
_refine_ls_restrained_S_obs      1.814
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0952
_refine_ls_wR_factor_obs         0.0924
_reflns_number_observed          6902
_reflns_number_total             9392
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020372b.cif
_cod_data_source_block           sadmon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C23 H44 I N3 O0.50 Si Sm'
_cod_database_code               4076981