Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.
Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.; Physical chemistry chemical physics : PCCP 14 (2012) 4447–4456; doi:10.1039/c2cp23868c

data_7207677
_publ_section_title
;
 Exploring F\"orster electronic energy transfer in a decoupled
 anthracenyl-based borondipyrromethene (bodipy) dyad.
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4447
_journal_page_last               4456
_journal_paper_doi               10.1039/c2cp23868c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C23 H26 B F2 N5'
_chemical_formula_sum            'C23 H26 B F2 N5'
_chemical_formula_weight         421.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.325(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4253(4)
_cell_length_b                   18.6837(11)
_cell_length_c                   7.9579(5)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.26
_cell_volume                     1097.30(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.011(3)
_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   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                1303
_reflns_number_total             2340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cp23868c.txt
_cod_data_source_block           acb84
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7207677
_computing_special_details
;
TITL acb84 in P2(1)
CELL 0.71073 7.4253 18.6837 7.9579 90.000 96.325 90.000
ZERR 2.00 0.0004 0.0011 0.0005 0.000 0.006 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H B N F
UNIT 46 52 2 10 4

REM red block
SIZE 0.32 0.30 0.30
TEMP -123
MERG 4
OMIT 0 -2 1
OMIT 4 7 5

L.S. 12
BOND $H
CONF
FMAP 2
PLAN 5
ACTA 52

WGHT 0.056500
EXTI 0.011106
FVAR 7.81909
B 3 0.409644 0.737797 0.569095 11.00000 0.02439 0.03726 =
0.04663 -0.00259 0.00968 -0.00227
F1 5 0.435414 0.803814 0.648329 11.00000 0.06071 0.03617 =
0.05778 -0.00248 0.02572 0.01189
F2 5 0.230584 0.732659 0.498111 11.00000 0.02715 0.06601 =
0.07041 0.02196 0.00857 0.00177
N1 4 0.537560 0.729872 0.429688 11.00000 0.02719 0.02817 =
0.03498 0.00031 0.00313 -0.00086
N2 4 0.457110 0.676731 0.694554 11.00000 0.02280 0.03278 =
0.04115 0.00099 0.00544 0.00036
N3 4 1.210562 0.406183 0.471271 11.00000 0.03801 0.04103 =
0.05076 0.00125 0.00573 0.00676
N4 4 1.156662 0.347927 0.410527 11.00000 0.03573 0.04931 =
0.04532 0.01271 0.00733 0.01971
N5 4 1.125961 0.292547 0.353909 11.00000 0.04704 0.05087 =
0.05370 0.00083 0.00636 0.01629
C1 1 0.546552 0.774896 0.297036 11.00000 0.03428 0.02644 =
0.03686 0.00136 -0.00618 -0.00508
C2 1 0.680547 0.750444 0.197676 11.00000 0.02784 0.03106 =
0.03420 -0.00395 -0.00002 -0.00594
C3 1 0.754527 0.688375 0.272376 11.00000 0.02569 0.03405 =
0.02960 -0.00230 0.00087 -0.00396
C4 1 0.664702 0.675297 0.420676 11.00000 0.02810 0.02271 =
0.03424 -0.00301 0.00500 -0.00632
C5 1 0.688956 0.623368 0.544486 11.00000 0.02706 0.02449 =
0.02912 -0.00499 0.00117 -0.00246
C6 1 0.588261 0.624096 0.682709 11.00000 0.03074 0.02755 =
0.03454 -0.00322 0.00455 -0.00522
C7 1 0.595317 0.579879 0.829365 11.00000 0.03036 0.03552 =
0.03319 -0.00227 0.00171 -0.00857
C8 1 0.464387 0.606284 0.926930 11.00000 0.03305 0.04248 =
0.03602 -0.00194 0.00262 -0.01043
C9 1 0.382826 0.665363 0.842328 11.00000 0.02810 0.03998 =
0.03585 -0.00037 0.00494 -0.00591
C10 1 0.434244 0.839987 0.271668 11.00000 0.03764 0.04302 =
0.05302 0.00617 -0.00215 0.00921
AFIX 137
H10A 2 0.324132 0.834161 0.327806 11.00000 -1.50000
H10B 2 0.401056 0.847730 0.150411 11.00000 -1.50000
H10C 2 0.502969 0.881294 0.319943 11.00000 -1.50000
AFIX 0
C11 1 0.736417 0.787363 0.046635 11.00000 0.03927 0.04592 =
0.03936 0.00833 0.01009 -0.00032
AFIX 23
H11A 2 0.633606 0.816039 -0.006981 11.00000 -1.20000
H11B 2 0.767552 0.751182 -0.036345 11.00000 -1.20000
AFIX 0
C12 1 0.897564 0.835895 0.091347 11.00000 0.05978 0.05690 =
0.04989 -0.00344 0.01763 -0.01634
AFIX 137
H12A 2 0.935398 0.856753 -0.012170 11.00000 -1.50000
H12B 2 0.997778 0.808116 0.149340 11.00000 -1.50000
H12C 2 0.863948 0.874267 0.165849 11.00000 -1.50000
AFIX 0
C13 1 0.899374 0.645415 0.206133 11.00000 0.04054 0.03930 =
0.03541 -0.00364 0.01343 -0.00485
AFIX 137
H13A 2 0.895644 0.652863 0.083899 11.00000 -1.50000
H13B 2 0.880425 0.594591 0.229047 11.00000 -1.50000
H13C 2 1.017673 0.660432 0.261725 11.00000 -1.50000
AFIX 0
C14 1 0.721155 0.518246 0.878856 11.00000 0.05267 0.04165 =
0.03292 -0.00394 -0.00274 -0.00254
AFIX 137
H14A 2 0.710213 0.504618 0.996217 11.00000 -1.50000
H14B 2 0.846265 0.532673 0.868136 11.00000 -1.50000
H14C 2 0.688781 0.477386 0.804386 11.00000 -1.50000
AFIX 0
C15 1 0.414836 0.576598 1.090271 11.00000 0.04646 0.05281 =
0.03434 0.00546 0.00544 -0.00846
AFIX 23
H15A 2 0.362244 0.615230 1.154657 11.00000 -1.20000
H15B 2 0.525812 0.559249 1.158471 11.00000 -1.20000
AFIX 0
C16 1 0.278830 0.515143 1.063295 11.00000 0.07647 0.08339 =
0.04425 0.00590 0.01528 -0.04410
AFIX 137
H16A 2 0.247432 0.498374 1.173061 11.00000 -1.50000
H16B 2 0.332679 0.475732 1.004721 11.00000 -1.50000
H16C 2 0.169185 0.531922 0.994808 11.00000 -1.50000
AFIX 0
C17 1 0.242001 0.713741 0.898943 11.00000 0.03815 0.07338 =
0.06105 0.01707 0.02305 0.00942
AFIX 137
H17A 2 0.131630 0.710560 0.819533 11.00000 -1.50000
H17B 2 0.286778 0.763120 0.902649 11.00000 -1.50000
H17C 2 0.214912 0.699383 1.011908 11.00000 -1.50000
AFIX 0
C18 1 0.823340 0.564993 0.530434 11.00000 0.03011 0.02645 =
0.02715 0.00065 0.00408 -0.00096
C19 1 1.006777 0.577092 0.569737 11.00000 0.03412 0.02838 =
0.04424 -0.00088 0.00340 0.00190
AFIX 43
H19 2 1.047382 0.622836 0.609946 11.00000 -1.20000
AFIX 0
C20 1 1.131778 0.523899 0.551569 11.00000 0.02760 0.04365 =
0.03811 0.00012 0.00249 -0.00088
AFIX 43
H20 2 1.257460 0.532669 0.580037 11.00000 -1.20000
AFIX 0
C21 1 1.071682 0.457130 0.490979 11.00000 0.03513 0.02989 =
0.03788 0.00956 0.00990 0.00844
C22 1 0.890248 0.443805 0.451333 11.00000 0.03318 0.02736 =
0.03497 0.00075 0.01002 -0.00143
AFIX 43
H22 2 0.850317 0.398161 0.409871 11.00000 -1.20000
AFIX 0
C23 1 0.765267 0.497603 0.472293 11.00000 0.03236 0.03176 =
0.02953 -0.00128 0.00382 0.00001
AFIX 43
H23 2 0.639420 0.488348 0.446796 11.00000 -1.20000

HKLF 4

REM acb84 in P2(1)
REM R1 = 0.0455 for 1303 Fo > 4sig(Fo) and 0.0896 for all 2340 data
REM 287 parameters refined using 1 restraints

END

;