Antagonistic metal-directed inductions in catalytic asymmetric aziridination by manganese and iron tetramethylchiroporphyrins
Simonato, Jean-Pierre; Pécaut, Jacques; Marchon, Jean-Claude; Robert Scheidt, W.; Chemical Communications  (1999) 989–; doi:10.1039/a901559k

data_7110507
_publ_section_title
;
 Antagonistic metal-directed inductions in catalytic asymmetric
 aziridination by manganese and iron tetramethylchiroporphyrins
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              989
_journal_paper_doi               10.1039/a901559k
_journal_year                    1999
_chemical_formula_sum            'C49 H54 Cl3 Mn N4 O8'
_chemical_formula_weight         988.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
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_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.280(2)
_cell_length_b                   13.280(2)
_cell_length_c                   26.529(5)
_cell_measurement_temperature    193(2)
_cell_volume                     4678.6(13)
_computing_data_collection       'SMART CCD'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22412
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.512
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2064
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0071(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+1.6562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1277
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          3935
_reflns_number_total             4360
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901559ksup1.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+1.6562P] 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^)+(0.0861P)^2^+1.6562P] 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        4679.0(13)
_cod_database_code               7110507