β-IminoBODIPY oligomers: Facilely accessible π-conjugated luminescent BODIPY arrays
Tsuchiya, Mizuho; Sakamoto, Ryota; Shimada, Masaki; Yamanoi, Yoshinori; Hattori, Yohei; Sugimoto, Kunihisa; Nishibori, Eiji; Nishihara, Hiroshi; Chem. Commun.  (2017) –; doi:10.1039/C7CC03279J

data_7120245
_publ_section_title
;
 \b-IminoBODIPY oligomers: Facilely accessible \p-conjugated luminescent
 BODIPY arrays
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03279J
_journal_year                    2017
_chemical_formula_moiety         'C48 H50 B2 F4 N6 O2'
_chemical_formula_sum            'C48 H50 B2 F4 N6 O2'
_chemical_formula_weight         840.58
_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
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                89.795(10)
_cell_angle_beta                 70.935(8)
_cell_angle_gamma                73.944(8)
_cell_formula_units_Z            2
_cell_length_a                   11.604(3)
_cell_length_b                   12.326(3)
_cell_length_c                   16.967(4)
_cell_measurement_reflns_used    24211
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.47
_cell_measurement_theta_min      0.86
_cell_volume                     2194.1(9)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.35400
_diffrn_reflns_av_R_equivalents  0.0835
_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       -22
_diffrn_reflns_number            38573
_diffrn_reflns_theta_full        13.29
_diffrn_reflns_theta_max         13.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             884.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane (good) / methanol (poor)'
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1773P)^2^+0.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2973
_reflns_number_gt                5567
_reflns_number_total             10024
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc03279j2.cif
_cod_data_source_block           tsuchiya7_
_cod_database_code               7120245