Comparative Kinetic Studies of the Copolymerization of Cyclohexene Oxide and Propylene Oxide with Carbon Dioxide in the Presence of Chromium Salen Derivatives. In Situ FTIR Measurements of Copolymer vs Cyclic Carbonate Production
Donald J. Darensbourg; Jason C. Yarbrough; Cesar Ortiz; Cindy C. Fang; Journal of the American Chemical Society 125 (2003) 7586–7591; doi:10.1021/ja034863e

data_4113835
_publ_section_title
;
 Comparative Kinetic Studies of the Copolymerization of Cyclohexene Oxide
 and Propylene Oxide with Carbon Dioxide in the Presence of Chromium Salen
 Derivatives. In Situ FTIR Measurements of Copolymer vs Cyclic Carbonate
 Production
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7586
_journal_page_last               7591
_journal_paper_doi               10.1021/ja034863e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C125.48 H134.54 Cl2 Cr2 N6 O4'
_chemical_formula_weight         1965.57
_chemical_name_systematic
; 
 ? 
;
_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                 98.579(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.370(5)
_cell_length_b                   20.764(5)
_cell_length_c                   23.028(6)
_cell_measurement_temperature    110(2)
_cell_volume                     10577(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.3775
_diffrn_reflns_av_sigmaI/netI    1.1484
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60891
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             4174
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.661
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         25216
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.706
_refine_ls_R_factor_all          0.4369
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          5.869
_refine_ls_shift/su_mean         0.235
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                3503
_reflns_number_total             25216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034863esi20030225_030829.cif
_cod_data_source_block           com
_cod_database_code               4113835