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_4074796
_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         'C62 H90 Cl4 N4 O1 Y2, ca 2.125(C7 H8)'
_chemical_formula_structural
'[Y2 Cl {CH(CMeNC6H3iPr2)2}2 (mu-Cl)3 (thf)].ca 2.125(toluene)'
_chemical_formula_sum            'C76.88 H107 Cl4 N4 O Y2'
_chemical_formula_weight         1422.78
_chemical_name_common            'Complex 8'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.842(5)
_cell_length_b                   26.615(5)
_cell_length_c                   26.493(5)
_cell_measurement_temperature    180(1)
_cell_volume                     15802(6)
_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_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            174240
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 SORTAV (Blessing, 1995)
;
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6002
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1578
_refine_ls_number_reflns         20591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          4.390
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+34.7290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                12966
_reflns_number_total             20591
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om050892hsi20051017_120651.cif
_cod_data_source_block           luisf10
_cod_original_cell_volume        15803(5)
_cod_original_sg_symbol_H-M      'P 21/c  (no. 14)'
_cod_database_code               4074796