Carbazole-Based Boron Dipyrromethenes (BODIPYs): Facile Synthesis, Structures, and Fine-Tunable Optical Properties.
Maeda, Chihiro; Todaka, Takumi; Ema, Tadashi; Organic letters 17 (2015) 3090–3093; doi:10.1021/acs.orglett.5b01363

data_1520442
_publ_section_title
;
 Carbazole-Based Boron Dipyrromethenes (BODIPYs): Facile Synthesis,
 Structures, and Fine-Tunable Optical Properties.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              3090
_journal_page_last               3093
_journal_paper_doi               10.1021/acs.orglett.5b01363
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C35 H26 B F2 N3, 0.78(C H2 Cl2) '
_chemical_formula_sum            'C35.79 H27.57 B Cl1.57 F2 N3'
_chemical_formula_weight         604.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 132.890(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.021(12)
_cell_length_b                   10.588(4)
_cell_length_c                   23.034(8)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      25.9
_cell_volume                     5900(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19003
_diffrn_reflns_theta_full        65.98
_diffrn_reflns_theta_max         65.98
_diffrn_reflns_theta_min         6.90
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2503.8
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1080P)^2^+3.9940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                4140
_reflns_number_total             5082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b01363_si_004.cif
_cod_data_source_block           40428m2
_cod_depositor_comments
'Adding full bibliography for 1520439--1520445.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1520442