Carbon-Bridged Bis(phenolato)lanthanide Alkoxides: Syntheses, Structures, and Their Application in the Controlled Polymerization of ε-Caprolactone
Yingming Yao; Xiaoping Xu; Bao Liu; Yong Zhang; Qi Shen; Wing-Tak Wong; Inorganic Chemistry 44 (2005) 5133–5140; doi:10.1021/ic050022s

data_4309166
_publ_contact_author_email       yaoym@suda.edu.cn
_publ_contact_author_fax         86-512-65112371
_publ_contact_author_name        'Dr. Yingming Yao'
_publ_contact_author_phone       86-512-65112513
_publ_section_title
;
Carbon-Bridged Bis(phenolato)lanthanide Alkoxides: Syntheses, Structures,
and Their Application in the Controlled Polymerization of \e-Caprolactone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5133
_journal_page_last               5140
_journal_paper_doi               10.1021/ic050022s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C68 H106 O10 Yb2,2(C4 H8 O)'
_chemical_formula_sum            'C76 H122 O12 Yb2'
_chemical_formula_weight         1573.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.996(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3352(10)
_cell_length_b                   17.8296(12)
_cell_length_c                   15.7714(12)
_cell_measurement_reflns_used    10172
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3744.7(5)
_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      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36833
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.5694
_exptl_absorpt_correction_T_min  0.3357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+9.7772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                8170
_reflns_number_total             8538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050022ssi20050107_125428_3.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4309166