Selective Substitution of Corroles: Nitration, Hydroformylation, and Chlorosulfonation
Irena Saltsman; Atif Mahammed; Israel Goldberg; Elena Tkachenko; Mark Botoshansky; Zeev Gross; Journal of the American Chemical Society 124 (2002) 7411–7420; doi:10.1021/ja025851g

data_4114905
_publ_section_title
;
 Selective Substitution of Corroles: Nitration, Hydroformylation, and
 Chlorosulfonation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7411
_journal_page_last               7420
_journal_paper_doi               10.1021/ja025851g
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C47 H16 F15 Ga N9 Na O7'
_chemical_formula_weight         1196.40
_chemical_name_common            Ga-(NO2)2-corrole
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 122.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.908(4)
_cell_length_b                   12.516(2)
_cell_length_c                   25.133(5)
_cell_measurement_reflns_used    20266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_cell_volume                     4743.1(16)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor,1997)'
_computing_data_collection       'KappaCCD (Nonius,2000)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'TEXSAN, (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1514
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0024(4)
_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   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.536
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                2987
_reflns_number_total             8117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025851g_s1_2.cif
_cod_data_source_block           Compound-7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4114905