Pressure Dependence of the Carbon Dioxide/Cyclohexene Oxide Coupling Reaction Catalyzed by Chromium Salen Complexes. Optimization of the Comonomer-Alternating Enchainment Pathway
Darensbourg, Donald J.; Mackiewicz, Ryan M.; Billodeaux, Damon R.; Organometallics 24 (2005) 144–; doi:10.1021/om049454l

data_4075780
_publ_section_title
;
 Pressure Dependence of the Carbon Dioxide/Cyclohexene Oxide Coupling
 Reaction Catalyzed by Chromium Salen Complexes. Optimization of the
 Comonomer-Alternating Enchainment Pathway
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              144
_journal_paper_doi               10.1021/om049454l
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C34 H44 Cr N5 O5, C H2 Cl2'
_chemical_formula_sum            'C35 H44 Cl2 Cr N5 O5'
_chemical_formula_weight         737.65
_chemical_name_systematic
; 
 ? 
;
_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                 97.081(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.660(3)
_cell_length_b                   9.193(2)
_cell_length_c                   30.630(8)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.31
_cell_volume                     3537.6(15)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1827
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21263
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.523
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+12.1398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2776
_reflns_number_gt                3560
_reflns_number_total             7877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049454lsi20040720_051539.cif
_cod_data_source_block           ddrm25m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075780