Evaluation of cobalt(III) tetramethylchiroporphyrin as an analytical reagent for the determination of enantiomer composition of primary amines and aziridines by 1H NMR spectroscopy
Jean-Pierre Simonato; Sabrina Chappellet; Jacques Pécaut; Paul Baret; Jean-Claude Marchon; New J. Chem. 25 (2001) 714–720; doi:10.1039/b100268f

data_7051107
_publ_section_title
;
 Evaluation of cobalt(III) tetramethylchiroporphyrin as an analytical
 reagent for the determination of enantiomer composition of primary
 amines and aziridines by 1H NMR spectroscopy
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              714
_journal_page_last               720
_journal_paper_doi               10.1039/b100268f
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C56 H84 Cl Co N6 O12'
_chemical_formula_weight         1127.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.80420(10)
_cell_length_b                   11.80420(10)
_cell_length_c                   38.52920(10)
_cell_measurement_temperature    193(2)
_cell_volume                     4649.37(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            13067
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pointe de f'
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                2308
_reflns_number_total             2863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100268f.txt
_cod_data_source_block           Rbutyl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4649.36(6)
_cod_original_sg_symbol_H-M      P6(2)22
_cod_database_code               7051107
_diffrn_temperature              193(2)