Asymmetric core-expanded aza-BODIPY analogues: facile synthesis and optical properties
Hui Liu; Hua Lu; Zhikuan Zhou; Soji Shimizu; Zhifang Li; Nagao Kobayashi; Zhen Shen; Chem.Commun. 51 (2015) 1713–; doi:10.1039/C4cc06704E

data_7116413
_publ_section_title
;
 Asymmetric core-expanded aza-BODIPY analogues: facile synthesis and
 optical properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              1713
_journal_paper_doi               10.1039/C4cc06704E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C27 H26 B F2 N3 O2 S'
_chemical_formula_weight         505.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.66
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.57220(10)
_cell_length_b                   16.04600(10)
_cell_length_c                   22.1206(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4928.61(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24376
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.8354
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       culumn
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1359P)^2^+2.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                7368
_reflns_number_total             8642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06704e2.cif
_cod_data_source_block           cu_20140704a_0m
_cod_original_cell_volume        4928.66(6)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7116413