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_4325922
_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         'C38 H86 N4 O6 P4 Y2'
_chemical_formula_sum            'C38 H86 N4 O6 P4 Y2'
_chemical_formula_weight         996.81
_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                105.984(3)
_cell_angle_beta                 101.401(3)
_cell_angle_gamma                101.061(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8212(4)
_cell_length_b                   13.0664(4)
_cell_length_c                   20.2479(6)
_cell_measurement_reflns_used    16071
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.6070
_cell_measurement_theta_min      2.3524
_cell_volume                     2604.17(17)
_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
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37791
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
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    1.271
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0738P)^2^+0.5154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                8151
_reflns_number_total             9922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200773x_si_002_1.cif
_cod_data_source_block           3
_cod_database_code               4325922