π-Fused bis-BODIPY as a candidate for NIR dyes.
Nakamura, Mitsunori; Tahara, Hiroyuki; Takahashi, Kohtaro; Nagata, Toshi; Uoyama, Hiroki; Kuzuhara, Daiki; Mori, Shigeki; Okujima, Tetsuo; Yamada, Hiroko; Uno, Hidemitsu; Organic & biomolecular chemistry 10 (2012) 6840–6849; doi:10.1039/c2ob25930c

data_7152561
_publ_section_title
;
 \p-Fused bis-BODIPY as a candidate for NIR dyes.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6840
_journal_page_last               6849
_journal_paper_doi               10.1039/c2ob25930c
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C38 H36 B2 F4 N4, C H Cl3'
_chemical_formula_sum            'C39 H37 B2 Cl3 F4 N4'
_chemical_formula_weight         765.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.115(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.5658(16)
_cell_length_b                   15.3933(15)
_cell_length_c                   14.3780(12)
_cell_measurement_reflns_used    11538
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.92
_cell_volume                     3651.8(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'VariMax 50 kV 24 mA Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41492
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1584.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6632
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0100P)^2^+4.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                2313
_reflns_number_total             6632
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ob25930c.txt
_cod_data_source_block           BCODBisBODIPI
_cod_database_code               7152561