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_4324881
_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            'C42 H78 N4 Na2 O2'
_chemical_formula_weight         717.07
_chemical_name_systematic
;
 ?
;
_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             2008-11-18T17:49:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.212(2)
_cell_angle_beta                 82.060(2)
_cell_angle_gamma                84.557(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1610(4)
_cell_length_b                   12.5230(4)
_cell_length_c                   18.2140(6)
_cell_measurement_reflns_used    17494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.513
_cell_volume                     2215.11(14)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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      0.0586479
_diffrn_orient_matrix_UB_12      -0.0286835
_diffrn_orient_matrix_UB_13      0.0414719
_diffrn_orient_matrix_UB_21      0.0732789
_diffrn_orient_matrix_UB_22      0.044705
_diffrn_orient_matrix_UB_23      -0.0319835
_diffrn_orient_matrix_UB_31      -0.0331979
_diffrn_orient_matrix_UB_32      0.0634525
_diffrn_orient_matrix_UB_33      0.0229659
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_unetI/netI     0.1114
_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       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29124
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+1.1043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                5783
_reflns_number_total             10071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102542q_si_001_2.cif
_cod_data_source_block           Compound_3_h08mgd10
_cod_original_cell_volume        2215.11(13)
_cod_database_code               4324881