Mechanistic Studies of the Copolymerization Reaction of Aziridines and Carbon Monoxide to Produce Poly-β-peptoids
Donald J. Darensbourg; Andrea L. Phelps; Nathalie Le Gall; Li Jia; Journal of the American Chemical Society 126 (2004) 13808–13815; doi:10.1021/ja046225h

data_4113087
_publ_section_title
;
 Mechanistic Studies of the Copolymerization Reaction of Aziridines and
 Carbon Monoxide to Produce Poly-\b-peptoids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13808
_journal_page_last               13815
_journal_paper_doi               10.1021/ja046225h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C26 H24 Co O4 P'
_chemical_formula_sum            'C26 H24 Co O4 P'
_chemical_formula_weight         490.35
_chemical_name_common            03046
_chemical_name_systematic
; 
 ? 
;
_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                82.128(3)
_cell_angle_beta                 82.136(3)
_cell_angle_gamma                83.161(3)
_cell_formula_units_Z            2
_cell_length_a                   9.743(2)
_cell_length_b                   10.973(2)
_cell_length_c                   11.164(2)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    173(2)
_cell_volume                     1165.0(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13813
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.897616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0495P)^2^+0.6111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4530
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046225hsi20040701_025957.cif
_cod_data_source_block           03046
_cod_original_cell_volume        1165.0(3)
_cod_database_code               4113087