Chiral Indium Alkoxide Complexes as Initiators for the Stereoselective Ring-Opening Polymerization of rac-Lactide
Jean-Charles Buffet; Jun Okuda; Polly L. Arnold; Inorganic Chemistry 49 (2010) 419–426; doi:10.1021/ic900740n

data_4314502
_publ_contact_author_address
;
School of Chemistry
Joseph Black Building, University of Edinburgh,
West Mains Road, Edinburgh, EH9 3JJ, UK.
;
_publ_contact_author_email       Polly.Arnold@ed.ac.uk
_publ_contact_author_fax         '+44 131 650 6453'
_publ_contact_author_name        'Polly L Arnold'
_publ_contact_author_phone       '+44 131 650 5429'
_publ_section_title
;
 Chiral Indium Alkoxide Complexes as Initiators for the Stereoselective
 Ring-Opening Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              419
_journal_page_last               426
_journal_paper_doi               10.1021/ic900740n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C42 H90 In O6 P3'
_chemical_formula_sum            'C42 H90 In O6 P3'
_chemical_formula_weight         898.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.1100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2795(5)
_cell_length_b                   12.5166(3)
_cell_length_c                   21.7618(5)
_cell_measurement_reflns_used    14888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.9
_cell_volume                     5069.9(2)
_computing_cell_refinement       'SAINT (Siemans, 1995)'
_computing_data_collection       'SMART (Siemans, 1993)'
_computing_data_reduction        'SAINT (Siemans, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      1.18
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.115
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         14888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+5.9104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                13246
_reflns_number_total             14888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900740n_si_001_4.cif
_cod_data_source_block           po8076_1_InL3'wrong
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4314502