Anomalous Effect of Intramolecular Charge Transfer on the Light Emitting Properties of BODIPY.
Gao, Hongcheng; Gao, Yu; Wang, Cong; Hu, Dehua; Xie, Zengqi; Liu, Linlin; Yang, Bing; Ma, Yuguang; ACS applied materials & interfaces 10 (2018) 14956–14965; doi:10.1021/acsami.7b13444

data_4515344
_publ_section_title
;
 Anomalous Effect of Intramolecular Charge Transfer on the Light Emitting
 Properties of BODIPY.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14956
_journal_page_last               14965
_journal_paper_doi               10.1021/acsami.7b13444
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C55 H45 B F2 N4'
_chemical_formula_sum            'C55 H45 B F2 N4'
_chemical_formula_weight         810.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                94.479(3)
_cell_angle_beta                 116.844(3)
_cell_angle_gamma                91.441(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0339(4)
_cell_length_b                   13.4005(5)
_cell_length_c                   13.5218(4)
_cell_measurement_reflns_used    11329
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      3.3500
_cell_volume                     2095.94(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -88.00 -42.00   0.50    0.50    --    0.00 -72.00 -60.00   92
  2  \w    -56.00  12.00   0.50    0.50    --    0.00 -19.00 -90.00  136
  3  \w    -84.00 -56.00   0.50    0.50    --    0.00 -72.00 150.00   56
  4  \w    -32.00  -5.00   0.50    0.50    --    0.00 -72.00 -60.00   54
  5  \w    -10.00  17.00   0.50    0.50    --    0.00   0.00-150.00   54
  6  \w     59.00  88.00   0.50    0.50    --    0.00   0.00-150.00   58
  7  \w    -88.00 -40.00   0.50    0.50    --    0.00   0.00-150.00   96
  8  \w    -41.00  12.00   0.50    0.50    --    0.00 -72.00 150.00  106
  9  \w   -112.00 -19.00   0.50    0.50    --  -98.80  72.00-180.00  186
 10  \w    -57.00 -31.00   0.50    0.50    --  -98.80  72.00 120.00   52
 11  \w   -109.00 -83.00   0.50    0.50    --  -98.80  72.00 120.00   52
 12  \w    -91.00 -27.00   0.50    0.50    --  -98.80  72.00 150.00  128
 13  \w    -98.00 -49.00   0.50    0.50    --  -98.80  72.00 -30.00   98
 14  \w    -99.00  -9.00   0.50    0.50    --  -98.80  57.00  90.00  180
 15  \w    -92.00 -66.00   0.50    0.50    --  -98.80  72.00 -90.00   52
 16  \w   -112.00 -47.00   0.50    0.50    --  -98.80  72.00-120.00  130
 17  \w   -113.00 -88.00   0.50    0.50    --  -98.80  72.00-150.00   50
 18  \w   -102.00  -9.00   0.50    0.50    --  -98.80  19.00  60.00  186
 19  \w   -113.00  -9.00   0.50    0.50    --  -98.80  72.00  90.00  208
 20  \w   -106.00 -22.00   0.50    0.50    --  -98.80  72.00 -60.00  168
 21  \w   -112.00 -63.00   0.50    0.50    --  -98.80  72.00  30.00   98
 22  \w   -110.00  -9.00   0.50    0.50    --  -98.80  19.00 -30.00  202
 23  \w   -107.00  -9.00   0.50    0.50    --  -98.80  57.00 -90.00  196
 24  \w    -89.00 -58.00   0.50    0.50    --  -98.80  72.00   0.00   62
 25  \w   -182.00 -17.00   0.50    0.50    --  -98.80   0.00 -60.00  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515059000
_diffrn_orient_matrix_UB_12      -0.1071491000
_diffrn_orient_matrix_UB_13      -0.0518791000
_diffrn_orient_matrix_UB_21      0.0408072000
_diffrn_orient_matrix_UB_22      0.0097184000
_diffrn_orient_matrix_UB_23      -0.0896630000
_diffrn_orient_matrix_UB_31      0.1153773000
_diffrn_orient_matrix_UB_32      -0.0422354000
_diffrn_orient_matrix_UB_33      0.0757616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20607
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00076(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6474
_reflns_number_total             7347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b13444_si_003.cif
_cod_data_source_block           g3
_cod_database_code               4515344
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 98.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C013(H013), C014(H014), C015(H015), C018(H018), C01A(H01M),
 C01B(H01N), C01C(H01O), C01D(H01P), C01E(H01Q), C01F(H01R), C01G(H01S),
 C01H(H01T), C01I(H01U), C01J(H01V), C01K(H01W), C01L(H01X), C01M(H01Y),
 C01N(H01Z), C01O(H01), C01P(H0AA)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C017(H01G,H01H,H01I), C019(H01J,
 H01K,H01L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.728