A Series of Bis(phosphinic)diamido Yttrium Complexes As Initiators for Lactide Polymerization
Rachel H. Platel; Andrew J. P. White; Charlotte K. Williams; Inorganic Chemistry 47 (2008) 6840–6849; doi:10.1021/ic800419t

data_4305420
_publ_section_title
;
A Series of Bis(phosphinic)diamido Yttrium Complexes As Initiators for
Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6840
_journal_page_last               6849
_journal_paper_doi               10.1021/ic800419t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H92 N6 O4 P4 Si4 Y2, 0.5(C7 H8)'
_chemical_formula_sum            'C47.5 H96 N6 O4 P4 Si4 Y2'
_chemical_formula_weight         1229.36
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.77032(11)
_cell_length_b                   17.77032(11)
_cell_length_c                   40.3177(4)
_cell_measurement_reflns_used    34297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.0545
_cell_measurement_theta_min      3.7509
_cell_volume                     12731.70(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(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0510
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_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            91060
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.14
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.073
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         10735
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0397P)^2^+9.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                7265
_reflns_number_total             10735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800419t-file003_1.cif
_cod_data_source_block           Compound_13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        12731.67(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C47.50 H96 N6 O4 P4 Si4 Y2'
_cod_database_code               4305420