Phosphasalen Yttrium Complexes: Highly Active and Stereoselective Initiators for Lactide Polymerization
Thi-Phuong-Anh Cao; Antoine Buchard; Xavier F. Le Goff; Audrey Auffrant; Charlotte K. Williams; Inorganic Chemistry 51 (2012) 2157–2169; doi:10.1021/ic202015z

data_4328314
_publ_contact_author_address
;Laboratoire DCPH
Ecole Polytechnique
Route de Saclay
F91128 Palaiseau
France
;
_publ_contact_author_email       c.k.williams@imperial.ac.uk
_publ_contact_author_fax         02075945804
_publ_contact_author_name        'Charlotte K. Williams'
_publ_contact_author_phone       02075945790
_publ_section_title
;
 Phosphasalen Yttrium Complexes: Highly Active and Stereoselective
 Initiators for Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1021/ic202015z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C58 H73 N2 O3 P2 Y'
_chemical_formula_sum            'C58 H73 N2 O3 P2 Y'
_chemical_formula_weight         997.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.231(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.514(1)
_cell_length_b                   27.064(1)
_cell_length_c                   22.120(1)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     10919.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41731
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       Block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0458
_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^+33.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                8400
_reflns_number_total             10687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202015z_si_001_3.cif
_cod_data_source_block           pa653
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4328314