Copolymerization of Epoxides and Carbon Dioxide. Evidence Supporting the Lack of Dual Catalysis at a Single Metal Site
Donald J. Darensbourg; Shawn B. Fitch; Inorganic Chemistry 48 (2009) 8668–8677; doi:10.1021/ic900780a

data_4303143
_publ_section_title
;
Copolymerization of Epoxides and Carbon Dioxide. Evidence Supporting the
Lack of Dual Catalysis at a Single Metal Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8668
_journal_page_last               8677
_journal_paper_doi               10.1021/ic900780a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C45 H39 Cl3 N4 O4'
_chemical_formula_sum            'C45 H39 Cl3 N4 O4'
_chemical_formula_weight         806.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.666(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.699(3)
_cell_length_b                   22.317(5)
_cell_length_c                   14.771(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3916.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.1150
_diffrn_reflns_av_sigmaI/netI    0.1947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34993
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3042
_reflns_number_total             8634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900780a_si_001_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        3917.0(16)
_cod_database_code               4303143