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_4303142
_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         'C47 H55 Cl Cr N4 O6.50 S2.50'
_chemical_formula_sum            'C47 H55 Cl Cr N4 O6.5 S2.5'
_chemical_formula_weight         947.55
_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                75.31(2)
_cell_angle_beta                 89.25(2)
_cell_angle_gamma                77.71(2)
_cell_formula_units_Z            2
_cell_length_a                   11.540(12)
_cell_length_b                   12.128(13)
_cell_length_c                   17.192(18)
_cell_measurement_temperature    110(2)
_cell_volume                     2272(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.1736
_diffrn_reflns_av_sigmaI/netI    0.2973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.0951
_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 
 [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0600P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                3150
_reflns_number_total             7346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900780a_si_001_1.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C47 H55 Cl Cr N4 O6.50 S2.50'
_cod_database_code               4303142