Synthesis and Characterization of a Series of Bis(oxo/thiophosphinic)diamido Yttrium Complexes and Their Application as Initiators for Lactide Ring-Opening Polymerization
Platel, Rachel H.; Hodgson, Linda M.; White, Andrew J. P.; Williams, Charlotte K.; Organometallics 26 (2007) 4955–; doi:10.1021/om7004194

data_4073526
_publ_section_title
;
 Synthesis and Characterization of a Series of
 Bis(oxo/thiophosphinic)diamido Yttrium Complexes and Their Application as
 Initiators for Lactide Ring-Opening Polymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4955
_journal_paper_doi               10.1021/om7004194
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C42 H104 N6 O4 P4 Si4 Y2'
_chemical_formula_sum            'C42 H104 N6 O4 P4 Si4 Y2'
_chemical_formula_weight         1171.37
_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                102.79(2)
_cell_angle_beta                 92.532(16)
_cell_angle_gamma                114.151(17)
_cell_formula_units_Z            2
_cell_length_a                   11.231(2)
_cell_length_b                   13.701(3)
_cell_length_c                   23.177(5)
_cell_measurement_reflns_used    19976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.9002
_cell_measurement_theta_min      3.6596
_cell_volume                     3136.9(13)
_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 8.2556
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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     1.54248
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105594
_diffrn_reflns_theta_full        71.20
_diffrn_reflns_theta_max         71.20
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) 
(compiled Mar 23 2006,23:39:28) 
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    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.118
_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     559
_refine_ls_number_reflns         11881
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1051P)^2^+4.0247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                7624
_reflns_number_total             11881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7004194-file003.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3136.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073526