Benzene-fused bis(acenaphthoBODIPY)s, stable near-infrared-selective dyes
Uno, Hidemitsu; Honda, Takayuki; Kitatsuka, Manami; Hiraoka, Shogo; Mori, Shigeki; Takase, Masayoshi; Okujima, Tetsuo; Nakae, Takahiro; RSC Advances 8 (2018) 14072–; doi:10.1039/C8RA01694A

data_7230477
_publ_section_title
;
 Benzene-fused bis(acenaphthoBODIPY)s, stable near-infrared-selective dyes
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14072
_journal_paper_doi               10.1039/C8RA01694A
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C98 H112 B2 F4 N4 O8, 2(C H Cl3), 2(C3 H8 O)'
_chemical_formula_sum            'C106 H130 B2 Cl6 F4 N4 O10'
_chemical_formula_weight         1930.55
_chemical_name_systematic        BCOD-bisANBODIPYtetraester
_chemical_properties_physical    Deliquescent
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.313(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   18.820(5)
_cell_length_b                   9.636(3)
_cell_length_c                   29.019(8)
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      1.65
_cell_volume                     5193(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_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 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2044.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/i-PrOH'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.500
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  11142 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.25(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         23777
_refine_ls_number_restraints     2156
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0981
_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^)+(0.0726P)^2^+7.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                15954
_reflns_number_total             23783
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ra01694a3.cif
_cod_data_source_block           Kitatsuka
_cod_database_code               7230477
_shelxl_version_number           2013-2
_shelx_res_checksum              86992