Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives
Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong; The Journal of Physical Chemistry C 113 (2009) 15845–; doi:10.1021/jp902962h

data_1516435
_publ_section_title
;
 Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission
 of BODIPY Derivatives
;
_journal_issue                   36
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15845
_journal_paper_doi               10.1021/jp902962h
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C32 H28 B F2 N2'
_chemical_formula_weight         489.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                74.755(2)
_cell_angle_beta                 84.053(3)
_cell_angle_gamma                76.716(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7344(9)
_cell_length_b                   13.4028(18)
_cell_length_c                   14.9850(19)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.38
_cell_volume                     1268.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2400
_reflns_number_total             4057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp902962h_si_002.cif
_cod_data_source_block           jian5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

WARNING: It appears from the original paper that the atom C22 is in fact a
nitrogen!!
Keeping it as carbon makes the compound appear as an unusual radical! 

Nevertheless, the CIF has not been altered since a new refinement would be
neccessary after correcting this apparent mistake.

miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516435