An Exploration of the Coupling Reactions of Epoxides and Carbon Dioxide Catalyzed by Tetramethyltetraazaannulene Chromium(III) Derivatives: Formation of Copolymers versus Cyclic Carbonates
Donald J. Darensbourg; Shawn B. Fitch; Inorganic Chemistry 47 (2008) 11868–11878; doi:10.1021/ic801728e

data_4306809
_publ_contact_author_address
;MS 3255
Department of Chemistry
Texas A&M University
College Station, TX 77843-3255
;
_publ_contact_author_email       djdarens@mail.chem.tamu.edu
_publ_contact_author_name        'Darensbourg, D.J.'
_publ_contact_author_phone       (979)845-5417
_publ_section_title
;
An Exploration of the Coupling Reactions of Epoxides and Carbon Dioxide
Catalyzed by Tetramethyltetraazaannulene Chromium(III) Derivatives:
Formation of Copolymers versus Cyclic Carbonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11868
_journal_page_last               11878
_journal_paper_doi               10.1021/ic801728e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C22 H20 Cl4 N4'
_chemical_formula_sum            'C22 H20 Cl4 N4'
_chemical_formula_weight         482.22
_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                 98.908(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.644(4)
_cell_length_b                   7.846(4)
_cell_length_c                   28.364(13)
_cell_measurement_temperature    383(2)
_cell_volume                     2120.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.1407
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0879
_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^)+(0.0753P)^2^+19.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                2848
_reflns_number_total             3615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801728e_si_001_2.cif
_cod_data_source_block           now
_cod_original_cell_volume        2120.1(17)
_cod_database_code               4306809