Highly pi electron-rich macro-aromatics: bis(p-aminophenyl)-carbo-benzenes and their DBA acyclic references
Remi Chauvin; Arnaud Rives; Iaroslav Baglai; Volodymyr Malytskyi; Valerie Maraval; Nathalie Saffon; Zoia Voitenko; Chem.Commun. 48 (2012) 8763–; doi:10.1039/c2cc34176j

data_7108228
_publ_section_title
;
 Highly pi electron-rich macro-aromatics:
 bis(p-aminophenyl)-carbo-benzenes and their DBA acyclic references
;
_journal_name_full               Chem.Commun.
_journal_page_first              8763
_journal_paper_doi               10.1039/c2cc34176j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C60 H72 N2 Si2'
_chemical_formula_weight         877.38
_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                104.252(5)
_cell_angle_beta                 91.728(4)
_cell_angle_gamma                95.653(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2348(9)
_cell_length_b                   9.3293(9)
_cell_length_c                   15.6051(16)
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.70
_cell_volume                     1294.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35105
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0563P)^2^+0.3908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                4025
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34176j.txt
_cod_data_source_block           18
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108228