Functionalization of the corrole ring: the role of isocorrole intermediates
Luca Tortora; Sara Nardis; Frank R.Fronczek; Kevin Smith; Roberto Paolesse; Chem.Commun. 47 (2011) 4243–; doi:10.1039/c0cc05837h

data_7106206
_publ_section_title
;
 Functionalization of the corrole ring: the role of isocorrole
 intermediates
;
_journal_name_full               Chem.Commun.
_journal_page_first              4243
_journal_paper_doi               10.1039/c0cc05837h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'0.89(C40 H30 Br1 N5 O3), 0.11(C40 H29 Br2 N5 O3)'
_chemical_formula_sum            'C40 H29.89 Br1.11 N5 O3'
_chemical_formula_weight         717.28
_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                72.718(15)
_cell_angle_beta                 70.046(15)
_cell_angle_gamma                86.335(18)
_cell_formula_units_Z            2
_cell_length_a                   10.086(2)
_cell_length_b                   13.041(3)
_cell_length_c                   13.928(3)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      65.7
_cell_measurement_theta_min      4.6
_cell_volume                     1642.8(6)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27580
_diffrn_reflns_theta_full        66.4
_diffrn_reflns_theta_max         66.4
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.47
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0007(3)
_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_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         27581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_gt           0.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+4.1978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.209
_refine_ls_wR_factor_ref         0.242
_reflns_number_gt                18061
_reflns_number_total             27581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0cc05837h.txt
_cod_data_source_block           2-Br-5-OH-17-NO2-ttisocorrH2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7106206