Bis(phosphinic)diamido Yttrium Amide, Alkoxide, and Aryloxide Complexes: An Evaluation of Lactide Ring-Opening Polymerization Initiator Efficiency
Rachel H. Platel; Andrew J. P. White; Charlotte K. Williams; Inorganic Chemistry 50 (2011) 7718–7728; doi:10.1021/ic200773x

data_4325923
_publ_section_title
;
 Bis(phosphinic)diamido Yttrium Amide, Alkoxide, and Aryloxide Complexes:
 An Evaluation of Lactide Ring-Opening Polymerization Initiator Efficiency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7718
_journal_page_last               7728
_journal_paper_doi               10.1021/ic200773x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C50 H110 N4 O6 P4 Y2, C6 H6'
_chemical_formula_sum            'C56 H116 N4 O6 P4 Y2'
_chemical_formula_weight         1243.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 94.722(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6303(4)
_cell_length_b                   19.9955(7)
_cell_length_c                   15.6431(6)
_cell_measurement_reflns_used    20704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4499
_cell_measurement_theta_min      3.7178
_cell_volume                     3313.8(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43529
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         3.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET) 
(compiled Jan  8 2009,16:24:04) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                7645
_reflns_number_total             10912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200773x_si_002_2.cif
_cod_data_source_block           8
_cod_database_code               4325923