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_4303144
_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         'C42 H42 N4 O4, 4(C H Cl3)'
_chemical_formula_sum            'C46 H46 Cl12 N4 O4'
_chemical_formula_weight         1144.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8052(14)
_cell_length_b                   18.600(2)
_cell_length_c                   22.863(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4978.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56833
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+3.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                10516
_reflns_number_total             11961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900780a_si_001_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;

2020-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4978.7(10)
_cod_original_formula_moiety     'C30.67 H30.67 Cl8 N2.67 O2.67'
_cod_original_formula_sum        'C30.67 H30.67 Cl8 N2.67 O2.67'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     762.85
_cod_database_code               4303144