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_7230478
_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_formula_moiety         'C96 H108 B2 F4 N4 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H114 B2 F4 N6 O8'
_chemical_formula_weight         1625.65
_chemical_name_systematic        B-bisANBODIPYtetraester_sqd
_chemical_properties_physical    Deliquescent
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                67.575(5)
_cell_angle_beta                 82.999(6)
_cell_angle_gamma                89.724(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7965(9)
_cell_length_b                   15.1276(14)
_cell_length_c                   18.8622(17)
_cell_measurement_reflns_used    6578
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.17
_cell_volume                     2562.0(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_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  0.0838
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28883
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.219
_diffrn_reflns_theta_min         3.164
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             866.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/acetonitrile'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9155
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0978P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4945
_reflns_number_total             9155
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8ra01694a3.cif
_cod_data_source_block           290729
_cod_database_code               7230478
_shelx_res_checksum              9777
_shelx_fab_checksum              47749