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_7152567
_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         '2(C54 H52 B2 F4 N4), 2(C6 H5 Cl), C3 H8 O '
_chemical_formula_sum            'C123 H122 B4 Cl2 F8 N8 O'
_chemical_formula_weight         1994.50
_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
_cell_angle_alpha                74.7391(8)
_cell_angle_beta                 88.1657(9)
_cell_angle_gamma                62.0910(10)
_cell_formula_units_Z            1
_cell_length_a                   12.9946(3)
_cell_length_b                   13.0045(3)
_cell_length_c                   17.9199(4)
_cell_measurement_reflns_used    17035
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.87
_cell_volume                     2566.87(11)
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'VariMax Rotating Anode, 40 kV x 30 mA'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47893
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0941P)^2^+0.5144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                8081
_reflns_number_total             9258
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ob25930c.txt
_cod_data_source_block           20111022_2
_cod_database_code               7152567