Pyrene-Fused Subphthalocyanine
Soji Shimizu; Shota Nakano; Takahisa Hosoya; Nagao Kobayashi; Chem.Commun. 47 (2011) 316–; doi:10.1039/c0cc01877e

data_7105754
_publ_section_title
;
 Pyrene-Fused Subphthalocyanine
;
_journal_name_full               Chem.Commun.
_journal_page_first              316
_journal_paper_doi               10.1039/c0cc01877e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C50 H27 B F8 N8 O, 2(C H Cl3)'
_chemical_formula_sum            'C52 H29 B Cl6 F8 N8 O'
_chemical_formula_weight         1157.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.946(4)
_cell_length_b                   24.128(4)
_cell_length_c                   19.003(3)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.36
_cell_volume                     10363(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0990
_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^)+(0.1912P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3166
_reflns_number_gt                4596
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01877E.TXT
_cod_data_source_block           test_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105754