Ligand Transfer Reactions of Mixed-Metal Lanthanide/Magnesium Allyl Complexes with β-Diketimines: Synthesis, Structures, and Ring-Opening Polymerization Catalysis
Sánchez-Barba, Luis F.; Hughes, David L.; Humphrey, Simon M.; Bochmann, Manfred; Organometallics 25 (2006) 1012–; doi:10.1021/om050892h

data_4074794
_publ_section_title
;
 Ligand Transfer Reactions of Mixed-Metal Lanthanide/Magnesium Allyl
 Complexes with \b-Diketimines:&#x00A0; Synthesis, Structures, and
 Ring-Opening Polymerization Catalysis
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1012
_journal_paper_doi               10.1021/om050892h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C36 H54 Mg N2 O'
_chemical_formula_structural     '[Mg{HC(CMeNC6H3iPr2-2,6)2}(eta1-C3H5)(THF)]'
_chemical_formula_sum            'C36 H54 Mg N2 O'
_chemical_formula_weight         555.12
_chemical_name_common            'Complex 3'
_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                86.9435(15)
_cell_angle_beta                 78.1780(15)
_cell_angle_gamma                89.2258(11)
_cell_formula_units_Z            2
_cell_length_a                   9.0247(3)
_cell_length_b                   12.1940(4)
_cell_length_c                   15.9219(5)
_cell_measurement_reflns_used    10415
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     1712.55(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16395
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                4155
_reflns_number_total             6650
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om050892hsi20051017_120651.cif
_cod_data_source_block           ua0433
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074794