Co(III)-Porphyrin-Mediated Highly Regioselective Ring-Opening of Terminal Epoxides with Alcohols and Phenols
Venkatasubbaiah, Krishnan; Zhu, Xunjin; Kays, Elizabeth; Hardcastle, Kenneth I.; Jones, Christopher W.; ACS Catalysis  (2011) 489–; doi:10.1021/cs200114x

data_4501454
_publ_section_title
;
 Co(III)-Porphyrin-Mediated Highly Regioselective Ring-Opening of Terminal
 Epoxides with Alcohols and Phenols
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              489
_journal_paper_doi               10.1021/cs200114x
_journal_year                    2011
_chemical_formula_sum            'C53.33 H52 Co F6 N4 O6.67 S2.67 Sb'
_chemical_formula_weight         1235.83
_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                87.054(2)
_cell_angle_beta                 88.060(2)
_cell_angle_gamma                62.315(2)
_cell_formula_units_Z            3
_cell_length_a                   15.694(2)
_cell_length_b                   16.579(2)
_cell_length_c                   17.451(2)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.60
_cell_volume                     4015.2(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81840
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.239
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         24377
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                12678
_reflns_number_total             24377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200114x_si_002.cif
_cod_data_source_block           kvs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        4015.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501454