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_4116780
_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            'C61 H80 Cl10 Co N6 O11.5'
_chemical_formula_weight         1494.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 117.43
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.95390(10)
_cell_length_b                   22.63580(10)
_cell_length_c                   13.4329(2)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    193(2)
_cell_volume                     3496.00(6)
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15923
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.71
_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    0.688
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment
;
Idealized with riding model, Aromatic C-H =3D 0.93\%A, Methyl group C-H = 
0.96\%A, Methine C-H =3D 0.98\%A,  N-H =3D 0.91\%A, O-H =3D 0.82\%a
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         -0.452
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+1.8495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1233
_refine_ls_wR_factor_obs         0.1187
_reflns_number_observed          9124
_reflns_number_total             9889
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980644v_2.cif
_cod_data_source_block           sd:Co(R-prolinol)2(TMCP)Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+1.8495P] 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^)+(0.0785P)^2^+1.8495P] 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        3495.99(6)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C61 H80 Cl10 Co N6 O11.50'
_cod_database_code               4116780