Polyamine-Stabilized Sodium Aryloxides: Simple Initiators for the Ring-Opening Polymerization of rac-Lactide
Beatriz Calvo; Matthew G. Davidson; Daniel García-Vivó; Inorganic Chemistry 50 (2011) 3589–3595; doi:10.1021/ic102542q

data_4324882
_publ_contact_author_address
;Department of Chemistry,
University of Bath,
Bath BA2 7AY
;
_publ_contact_author_email       m.g.davidson@bath.ac.uk
_publ_contact_author_name        M.G.Davidson
_publ_section_title
;
 Polyamine-Stabilized Sodium Aryloxides: Simple Initiators for the
 Ring-Opening Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3589
_journal_page_last               3595
_journal_paper_doi               10.1021/ic102542q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H68 N6 Na2 O2'
_chemical_formula_weight         662.94
_chemical_name_common            'Compound X'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-12-11T15:52:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.0880(10)
_cell_angle_beta                 106.3490(10)
_cell_angle_gamma                114.6690(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4470(2)
_cell_length_b                   13.6090(3)
_cell_length_c                   15.0490(3)
_cell_measurement_reflns_used    15749
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.513
_cell_volume                     1995.78(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.1018666
_diffrn_orient_matrix_UB_12      0.0313854
_diffrn_orient_matrix_UB_13      0.0269521
_diffrn_orient_matrix_UB_21      -0.0022726
_diffrn_orient_matrix_UB_22      -0.0500335
_diffrn_orient_matrix_UB_23      -0.0531532
_diffrn_orient_matrix_UB_31      0.0097063
_diffrn_orient_matrix_UB_32      0.0580646
_diffrn_orient_matrix_UB_33      -0.0384656
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28124
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.4427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                6040
_reflns_number_total             9114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102542q_si_001_3.cif
_cod_data_source_block           Compound_4_k08mgd25
_cod_database_code               4324882