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_4306808
_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         'C26 H30 Cl Cr N4'
_chemical_formula_sum            'C26 H30 Cl Cr N4'
_chemical_formula_weight         485.99
_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                79.57(2)
_cell_angle_beta                 75.63(2)
_cell_angle_gamma                76.14(2)
_cell_formula_units_Z            2
_cell_length_a                   8.974(11)
_cell_length_b                   12.227(15)
_cell_length_c                   13.150(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1346(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.1864
_diffrn_reflns_av_sigmaI/netI    0.3773
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9863
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  .959
_exptl_absorpt_correction_T_min  .920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_platon_squeeze_details          'PLATON (Spek, 2008)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.0800
_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 
 [0.00000+1.00000exp(2.37(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0200P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                1370
_reflns_number_total             4526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801728e_si_001_1.cif
_cod_data_source_block           dds_p-1
_cod_database_code               4306808