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_4079157
_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 H62 B N4 Y, 0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H66 B N4 Y'
_chemical_formula_weight         816.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.514(6)
_cell_angle_beta                 81.914(5)
_cell_angle_gamma                82.017(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0620(6)
_cell_length_b                   12.4085(12)
_cell_length_c                   20.938(2)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2306.3(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19887
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0870
_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^)+(0.0941P)^2^+2.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                5850
_reflns_number_total             8513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005299_si_001.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        2306.4(3)
_cod_original_formula_sum        'C49.50 H66 B N4 Y'
_cod_database_code               4079157