Synthesis and Biradicaloid Character of Doubly Linked Corrole Dimers
Satoru Hiroto; Ko Furukawa; Hiroshi Shinokubo; Atsuhiro Osuka; Journal of the American Chemical Society 128 (2006) 12380–12381; doi:10.1021/ja062654z

data_4110892
_publ_section_title
;
 Synthesis and Biradicaloid Character of Doubly Linked Corrole Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12380
_journal_page_last               12381
_journal_paper_doi               10.1021/ja062654z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C110 H42 Co2 F30 N8 P2, 2(C7), 2(C H Cl3)'
_chemical_formula_sum            'C126 H44 Cl6 Co2 F30 N8 P2'
_chemical_formula_weight         2632.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.578(3)
_cell_angle_beta                 85.092(3)
_cell_angle_gamma                79.206(3)
_cell_formula_units_Z            1
_cell_length_a                   11.157(2)
_cell_length_b                   13.220(2)
_cell_length_c                   18.406(3)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.21
_cell_volume                     2654.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30601
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11991
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0840P)^2^+3.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                10131
_reflns_number_total             11991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062654zsi20060417_022444.cif
_cod_data_source_block           0804hir
_cod_original_cell_volume        2654.2(8)
_cod_database_code               4110892