Kinetic and Structural Factors Governing Chiral Recognition in Cobalt(III) Chiroporphyrin-Amino Alcohol Complexes
Jean-Pierre Simonato; Jacques Pécaut; Jean-Claude Marchon; Journal of the American Chemical Society 120 (1998) 7363–7364; doi:10.1021/ja980644v

data_4116779
_publ_section_title
;
 Kinetic and Structural Factors Governing Chiral Recognition in
 Cobalt(III) Chiroporphyrin-Amino Alcohol Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7363
_journal_page_last               7364
_journal_paper_doi               10.1021/ja980644v
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C60 H84 Cl7 Co N6 O14'
_chemical_formula_weight         1420.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.04670(10)
_cell_length_b                   20.04670(10)
_cell_length_c                   29.9368(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_volume                     10418.90(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens-SMART CCD area-detector'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47456
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        'No measurable crystal decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment
;
Idealized with riding model, Aromatic C-H =3D 0.95\%A, Methyl group C-H = 
0.98\%A, Methine C-H =3D 1.00\%A,  N-H =3D 0.93\%A, O-H =3D 0.84\%a
;
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_obs          0.0707
_refine_ls_shift/esd_max         0.146
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+8.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2055
_refine_ls_wR_factor_obs         0.1876
_reflns_number_observed          10483
_reflns_number_total             12237
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980644v_1.cif
_cod_data_source_block           sd:Co(S-prolinol)2(TMCP)Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+8.9499P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+8.9499P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10418.9(2)
_cod_database_code               4116779