Yellow NIR dye: π-fused bisbenzoBODIPYs with electron-withdrawing groups.
Nakamura, Mitsunori; Kitatsuka, Manami; Takahashi, Kohtaro; Nagata, Toshi; Mori, Shigeki; Kuzuhara, Daiki; Okujima, Tetsuo; Yamada, Hiroko; Nakae, Takahiro; Uno, Hidemitsu; Organic & biomolecular chemistry 12 (2014) 1309–1317; doi:10.1039/c3ob41996g

data_7153608
_publ_section_title
;
 Yellow NIR dye: \p-fused bisbenzoBODIPYs with electron-withdrawing
 groups.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1309
_journal_page_last               1317
_journal_paper_doi               10.1039/c3ob41996g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C50 H36 B2 F12 N4'
_chemical_formula_sum            'C50 H36 B2 F12 N4'
_chemical_formula_weight         942.46
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.275(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.1240(5)
_cell_length_b                   23.4937(12)
_cell_length_c                   12.0150(7)
_cell_measurement_reflns_used    15536
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.77
_cell_volume                     2516.6(3)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29527
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0880P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                3315
_reflns_number_total             4710
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ob41996g.txt
_cod_data_source_block           20121218
_cod_database_code               7153608