Investigations into the coupling of cyclohexene oxide and carbon disulfide catalyzed by (salen)CrCl. Selectivity for the production of copolymers vs. cyclic thiocarbonates
Darensbourg, Donald J.; Andreatta, Jeremy R.; Jungman, Matthew J.; Reibenspies, Joseph H.; Dalton Transactions  (2009) 8891–8899; doi:10.1039/b911061e

data_7002581
_publ_section_title
;
 Investigations into the coupling of cyclohexene oxide and carbon
 disulfide catalyzed by (salen)CrCl. Selectivity for the production of
 copolymers vs. cyclic thiocarbonates
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8891
_journal_page_last               8899
_journal_paper_doi               10.1039/b911061e
_journal_year                    2009
_chemical_formula_sum            'C28 H40 S12'
_chemical_formula_weight         761.32
_chemical_name_common            ddj1
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6954(14)
_cell_length_b                   10.0870(11)
_cell_length_c                   6.6497(7)
_cell_measurement_reflns_used    1250
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     851.55(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    XSEED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6223
_diffrn_reflns_theta_full        62.98
_diffrn_reflns_theta_max         62.98
_diffrn_reflns_theta_min         6.98
_exptl_absorpt_coefficient_mu    7.302
_exptl_absorpt_correction_T_max  0.5288
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         718
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0464P)^2^+0.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                629
_reflns_number_total             718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911061e.txt
_cod_data_source_block           s3
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7002581