Synthesis and optophysical properties of dimeric aza-BODIPY dyes with a push-pull benzodipyrrolidone core
Yafei Wang; Long Chen; Reda M. El-Shishtawy; Saadullah G. Aziz; Klaus Mullen; Chem.Commun. 50 (2014) 11540–; doi:10.1039/C4cc03759F

data_7115684
_publ_section_title
;
 Synthesis and optophysical properties of dimeric aza-BODIPY dyes with a
 push-pull benzodipyrrolidone core
;
_journal_name_full               Chem.Commun.
_journal_page_first              11540
_journal_paper_doi               10.1039/C4cc03759F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C44 H42 B2 F6 N6 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H46 B2 Cl4 F6 N6 O2'
_chemical_formula_weight         992.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.316(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7273(4)
_cell_length_b                   19.7110(10)
_cell_length_c                   25.1808(19)
_cell_measurement_reflns_used    27380
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      1.77
_cell_volume                     2327.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2707
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29347
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.8007
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.445
_refine_ls_R_factor_all          0.2451
_refine_ls_R_factor_gt           0.1847
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.4392
_refine_ls_wR_factor_ref         0.4790
_reflns_number_gt                1828
_reflns_number_total             4141
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc03759f2.cif
_cod_data_source_block           yafei
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115684