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_4113088
_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_sum            'C23 H18 Co O4 P'
_chemical_formula_weight         448.27
_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                88.45(5)
_cell_angle_beta                 76.11(5)
_cell_angle_gamma                84.76(5)
_cell_formula_units_Z            2
_cell_length_a                   9.41(3)
_cell_length_b                   9.43(3)
_cell_length_c                   11.98(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.734
_cell_measurement_theta_min      7.446
_cell_volume                     1028(5)
_computing_cell_refinement       'Bruker SMART 1000'
_computing_data_collection       'Bruker SMART 1000'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'psi and 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5794
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       fragment
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0784
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2645
_reflns_number_gt                3370
_reflns_number_total             4250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046225hsi20040811_101620.cif
_cod_data_source_block           ap39
_cod_original_cell_volume        1027(5)
_cod_database_code               4113088