Coordination complex of boron subphthalocyanine (BSubPc) with fluorenone pinacolate: effective π‒π interaction of concave BSubPc macrocycle with fullerene C60
Konarev, Dmitri V.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.; CrystEngComm 17 (2015) 3923–; doi:10.1039/C5CE00754B

data_7220297
_publ_section_title
;
 Coordination complex of boron subphthalocyanine (BSubPc) with fluorenone
 pinacolate: effective \p--\p interaction of concave BSubPc macrocycle
 with fullerene C60
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3923
_journal_paper_doi               10.1039/C5CE00754B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C146 H48 B2 Cl4 N12 O2'
_chemical_formula_weight         2165.38
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.386(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4619(8)
_cell_length_b                   16.9321(8)
_cell_length_c                   19.6980(10)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     4834.0(4)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75952
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1708
_refine_ls_number_reflns         21328
_refine_ls_number_restraints     2395
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+10.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                16669
_reflns_number_total             21328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00754b2.cif
_cod_data_source_block           60subpcb
_cod_depositor_comments          'Adding full bibliography for 7220297.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7220297