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_4079159
_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         'C38 H46 B N4 Y'
_chemical_formula_sum            'C38 H46 B N4 Y'
_chemical_formula_weight         658.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.685(5)
_cell_length_b                   38.486(6)
_cell_length_c                   8.1013(13)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7073(2)
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5600
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                2088
_reflns_number_total             2851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005299_si_001.cif
_cod_data_source_block           complex5
_cod_database_code               4079159