Bis(β-diketiminate) Rare-Earth-Metal Borohydrides: Syntheses, Structures, and Catalysis for the Polymerizations ofl-Lactide, ε-Caprolactone, and Methyl Methacrylate
Shen, Xiaodong; Xue, Mingqiang; Jiao, Rui; Ma, Yong; Zhang, Yong; Shen, Qi; Organometallics 31 (2012) 6222–; doi:10.1021/om3005299

data_4079156
_publ_section_title
;
 Bis(\b-diketiminate) Rare-Earth-Metal Borohydrides: Syntheses,
 Structures, and Catalysis for the Polymerizations ofl-Lactide,
 \e-Caprolactone, and Methyl Methacrylate
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6222
_journal_paper_doi               10.1021/om3005299
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C46 H58 Cl N4 Yb, C4 H8 O, 0.5(C7 H8)'
_chemical_formula_sum            'C53.5 H70 Cl N4 O Yb'
_chemical_formula_weight         993.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 94.149(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.123(5)
_cell_length_b                   8.9946(18)
_cell_length_c                   24.820(5)
_cell_measurement_reflns_used    17207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     5148.6(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36764
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+12.9310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                8047
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005299_si_001.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        5148.4(18)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C53.50 H70 Cl N4 O Yb'
_cod_database_code               4079156