β-Nitro-5,10,15-tritolylcorroles
Manuela Stefanelli; Giuseppe Pomarico; Luca Tortora; Sara Nardis; Frank R. Fronczek; Gregory T. McCandless; Kevin M. Smith; Machima Manowong; Yuanyuan Fang; Ping Chen; Karl M. Kadish; Angela Rosa; Giampaolo Ricciardi; Roberto Paolesse; Inorganic Chemistry 51 (2012) 6928–6942; doi:10.1021/ic3007926

data_4329551
_publ_section_title
;
 \b-Nitro-5,10,15-tritolylcorroles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6928
_journal_page_last               6942
_journal_paper_doi               10.1021/ic3007926
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H31 N5 O2, 1.47(C H Cl3) '
_chemical_formula_sum            'C41.47 H32.47 Cl4.4 N5 O2'
_chemical_formula_weight         788.99
_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                64.348(5)
_cell_angle_beta                 83.229(5)
_cell_angle_gamma                87.496(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6282(10)
_cell_length_b                   14.5927(14)
_cell_length_c                   15.2094(15)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.24
_cell_volume                     1912.8(3)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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 0.971
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19520
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         68.71
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.5337
_exptl_absorpt_correction_T_min  0.4269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.10
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+3.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                6350
_reflns_number_total             6674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3007926_si_001.cif
_cod_data_source_block           LT1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C41.47 H32.47 Cl4.40 N5 O2'
_cod_database_code               4329551