Synthesis of a tetrabenzotriazacorrole mu-oxo dimer and investigation of its stacking effect
Taniyuki Furuyama; Yusuke Sugiya; Nagao Kobayashi; Chem.Commun. 50 (2014) 4312–; doi:10.1039/C4CC01115E

data_7112250
_publ_section_title
;
 Synthesis of a tetrabenzotriazacorrole mu-oxo dimer and investigation of
 its stacking effect
;
_journal_name_full               Chem.Commun.
_journal_page_first              4312
_journal_paper_doi               10.1039/C4CC01115E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C116 H78 N7 O10 P Si2'
_chemical_formula_sum            'C116 H78 N7 O10 P Si2'
_chemical_formula_weight         1817.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5583(2)
_cell_length_b                   31.0602(6)
_cell_length_c                   47.1556(8)
_cell_measurement_temperature    90(2)
_cell_volume                     18393.7(6)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            202162
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         16834
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2795
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                9233
_reflns_number_total             16834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01115e2-2.cif
_cod_data_source_block           f2plus
_cod_database_code               7112250