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_4328312
_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         'C80 H74 N4 O6 P4 Y2, 2(C7H8)'
_chemical_formula_sum            'C94 H90 N4 O6 P4 Y2'
_chemical_formula_weight         1673.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.175(1)
_cell_angle_beta                 108.382(1)
_cell_angle_gamma                112.817(1)
_cell_formula_units_Z            1
_cell_length_a                   12.950(1)
_cell_length_b                   13.948(1)
_cell_length_c                   14.744(1)
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2153.9(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27959
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 A highly disordered C7H8 molecule was accounted for using the
 Platon SQUEEZE function.
;
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0731P)^2^+2.9994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                6201
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202015z_si_001_1.cif
_cod_data_source_block           pa570
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328312