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_7207678
_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         'C39 H36 B F2 N5'
_chemical_formula_sum            'C39 H36 B F2 N5'
_chemical_formula_weight         623.54
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.888(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8930(3)
_cell_length_b                   15.1400(3)
_cell_length_c                   17.8155(4)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.22
_cell_measurement_theta_min      2.48
_cell_volume                     3200.48(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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 Ultra optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10234
_diffrn_reflns_theta_full        62.31
_diffrn_reflns_theta_max         62.31
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00042(9)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0632P)^2^+1.4053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4251
_reflns_number_total             4970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cp23868c.txt
_cod_data_source_block           acb101
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7207678
_computing_special_details
;
TITL acb101 in P2(1)/n
CELL 1.54184 11.8930 15.1400 17.8155 90.000 93.888 90.000
ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N F B
UNIT 156 144 20 8 4

REM red block
SIZE 0.4 0.4 0.1
TEMP -123

L.S. 8
BOND $H
CONF
ACTA
FMAP 2
PLAN 5

WGHT 0.063200 1.405300
EXTI 0.000417
FVAR 0.08709
F1 4 0.216721 0.246303 0.679658 11.00000 0.04099 0.03399 =
0.04951 0.00609 0.00690 -0.00635
F2 4 0.228526 0.260136 0.553917 11.00000 0.04366 0.04676 =
0.04439 -0.01051 -0.00099 -0.00626
N1 3 0.193069 0.391671 0.626411 11.00000 0.03397 0.03243 =
0.03729 0.00274 0.00102 -0.00759
N2 3 0.381053 0.318276 0.635755 11.00000 0.03460 0.03330 =
0.03460 -0.00068 0.00295 -0.00546
N3 3 0.541969 0.885217 0.671697 11.00000 0.05331 0.03366 =
0.05308 -0.00261 0.01982 -0.00756
N4 3 0.593570 0.958700 0.656700 11.00000 0.05861 0.03523 =
0.05218 -0.00453 0.02320 -0.00683
N5 3 0.649997 0.943910 0.594805 11.00000 0.03630 0.03032 =
0.03934 0.00019 0.00633 -0.00580
B 5 0.252914 0.301077 0.623548 11.00000 0.03627 0.03346 =
0.03443 -0.00114 0.00167 -0.00582
C1 1 0.081803 0.407493 0.629195 11.00000 0.03388 0.03821 =
0.04284 0.00380 0.00111 -0.00547
C2 1 0.061593 0.498908 0.632692 11.00000 0.03945 0.04051 =
0.05407 0.00568 0.00304 -0.00380
C3 1 0.164213 0.541033 0.628791 11.00000 0.04371 0.03443 =
0.05149 0.00500 0.00222 -0.00515
C4 1 0.247957 0.473686 0.626149 11.00000 0.03597 0.03126 =
0.03827 0.00353 0.00120 -0.00748
C5 1 0.365250 0.477558 0.628337 11.00000 0.04003 0.03644 =
0.03017 0.00249 0.00239 -0.00947
C6 1 0.431612 0.401357 0.634345 11.00000 0.03563 0.03557 =
0.03286 0.00133 0.00410 -0.00930
C7 1 0.550336 0.389140 0.646569 11.00000 0.03537 0.04661 =
0.03843 -0.00029 0.00542 -0.00751
C8 1 0.569054 0.298811 0.654256 11.00000 0.03535 0.04702 =
0.03624 -0.00341 0.00476 -0.00042
C9 1 0.463368 0.256758 0.647866 11.00000 0.03674 0.04053 =
0.03163 -0.00387 0.00301 -0.00154
C10 1 -0.005269 0.336673 0.626914 11.00000 0.03568 0.04140 =
0.05496 0.00423 0.00118 -0.00872
AFIX 137
H10A 2 0.031622 0.278791 0.626945 11.00000 -1.50000
H10B 2 -0.055166 0.342973 0.581148 11.00000 -1.50000
H10C 2 -0.049559 0.341651 0.671146 11.00000 -1.50000
AFIX 0
C11 1 -0.052364 0.541679 0.641414 11.00000 0.04728 0.04973 =
0.06719 0.00940 -0.00121 -0.00623
AFIX 23
H11A 2 -0.100163 0.500608 0.668511 11.00000 -1.20000
H11B 2 -0.041678 0.595856 0.672189 11.00000 -1.20000
AFIX 0
C12 1 -0.111280 0.564965 0.567594 11.00000 0.06338 0.09678 =
0.06665 0.01303 0.00434 0.00347
AFIX 137
H12A 2 -0.183203 0.593680 0.575991 11.00000 -1.50000
H12B 2 -0.125276 0.511162 0.537833 11.00000 -1.50000
H12C 2 -0.064114 0.605371 0.540403 11.00000 -1.50000
AFIX 0
C13 1 0.178935 0.639816 0.628386 11.00000 0.04954 0.03643 =
0.08909 0.00704 0.00453 -0.00179
AFIX 137
H13A 2 0.105107 0.668223 0.620019 11.00000 -1.50000
H13B 2 0.226732 0.656526 0.587996 11.00000 -1.50000
H13C 2 0.214548 0.658984 0.676881 11.00000 -1.50000
AFIX 0
C14 1 0.640926 0.457848 0.653639 11.00000 0.03584 0.05641 =
0.06744 0.00416 0.00512 -0.01235
AFIX 137
H14A 2 0.714147 0.429159 0.664251 11.00000 -1.50000
H14B 2 0.626257 0.498270 0.694813 11.00000 -1.50000
H14C 2 0.641687 0.491101 0.606481 11.00000 -1.50000
AFIX 0
C15 1 0.679681 0.252043 0.669553 11.00000 0.03763 0.05247 =
0.06104 -0.01023 0.00511 -0.00056
AFIX 23
H15A 2 0.738545 0.284032 0.643724 11.00000 -1.20000
H15B 2 0.673622 0.191872 0.647902 11.00000 -1.20000
AFIX 0
C16 1 0.715850 0.245014 0.751822 11.00000 0.05299 0.10198 =
0.07155 -0.02066 -0.01750 0.02442
AFIX 137
H16A 2 0.782721 0.207249 0.758350 11.00000 -1.50000
H16B 2 0.654644 0.219246 0.778793 11.00000 -1.50000
H16C 2 0.733768 0.303966 0.771964 11.00000 -1.50000
AFIX 0
C17 1 0.440215 0.161058 0.653355 11.00000 0.04126 0.03855 =
0.04948 -0.00496 -0.00087 0.00167
AFIX 137
H17A 2 0.384907 0.151026 0.690805 11.00000 -1.50000
H17B 2 0.510210 0.129768 0.668587 11.00000 -1.50000
H17C 2 0.410189 0.138980 0.604310 11.00000 -1.50000
AFIX 0
C18 1 0.419915 0.565851 0.626690 11.00000 0.03373 0.03457 =
0.03833 0.00335 0.00183 -0.00699
C19 1 0.432535 0.617082 0.691133 11.00000 0.05238 0.04668 =
0.03455 0.00343 0.00763 -0.01694
AFIX 43
H19 2 0.408728 0.594803 0.737316 11.00000 -1.20000
AFIX 0
C20 1 0.479379 0.700100 0.688642 11.00000 0.05121 0.04404 =
0.03434 -0.00337 0.00581 -0.01554
AFIX 43
H20 2 0.485725 0.735058 0.733009 11.00000 -1.20000
AFIX 0
C21 1 0.517509 0.733620 0.622412 11.00000 0.03011 0.03521 =
0.03692 0.00204 0.00121 -0.00486
C22 1 0.506337 0.681497 0.558081 11.00000 0.04610 0.03727 =
0.03519 0.00357 0.00802 -0.00897
AFIX 43
H22 2 0.532923 0.702685 0.512319 11.00000 -1.20000
AFIX 0
C23 1 0.456833 0.599119 0.560305 11.00000 0.04945 0.03567 =
0.03495 -0.00145 0.00516 -0.00977
AFIX 43
H23 2 0.447992 0.564806 0.515650 11.00000 -1.20000
AFIX 0
C24 1 0.565364 0.822513 0.620208 11.00000 0.03216 0.03437 =
0.03486 0.00123 0.00099 -0.00278
C25 1 0.635123 0.859888 0.571004 11.00000 0.03630 0.03227 =
0.03482 -0.00258 0.00317 -0.00705
AFIX 43
H25 2 0.666304 0.832540 0.529148 11.00000 -1.20000
AFIX 0
C26 1 0.713824 1.013955 0.563711 11.00000 0.03997 0.03037 =
0.03648 -0.00252 0.00713 -0.00682
C27 1 0.658811 1.076424 0.520690 11.00000 0.04231 0.03643 =
0.04371 -0.00181 0.00171 -0.00251
AFIX 43
H27 2 0.579600 1.072437 0.510122 11.00000 -1.20000
AFIX 0
C28 1 0.719539 1.147285 0.491706 11.00000 0.05155 0.03267 =
0.04363 0.00459 0.00118 -0.00179
AFIX 43
H28 2 0.681240 1.190904 0.461359 11.00000 -1.20000
AFIX 0
C29 1 0.832550 1.153221 0.507110 11.00000 0.05315 0.02892 =
0.03744 0.00111 0.00597 -0.00735
AFIX 43
H29 2 0.872265 1.201680 0.487745 11.00000 -1.20000
AFIX 0
C30 1 0.892805 1.088882 0.551394 11.00000 0.04407 0.02919 =
0.03394 -0.00464 0.00634 -0.00805
C31 1 1.009393 1.093671 0.566708 11.00000 0.04767 0.03054 =
0.03914 -0.00318 0.00910 -0.01031
AFIX 43
H31 2 1.049543 1.142316 0.548046 11.00000 -1.20000
AFIX 0
C32 1 1.068407 1.028674 0.608799 11.00000 0.04084 0.03601 =
0.03613 -0.00719 0.00587 -0.00658
C33 1 1.187322 1.032898 0.624313 11.00000 0.04072 0.04382 =
0.04677 -0.01036 0.00619 -0.00715
AFIX 43
H33 2 1.227944 1.081842 0.606621 11.00000 -1.20000
AFIX 0
C34 1 1.243281 0.968615 0.663691 11.00000 0.04105 0.05719 =
0.04752 -0.01282 0.00289 -0.00192
AFIX 43
H34 2 1.322531 0.973114 0.673826 11.00000 -1.20000
AFIX 0
C35 1 1.185197 0.894720 0.689982 11.00000 0.05126 0.05491 =
0.03749 -0.00209 0.00242 0.00665
AFIX 43
H35 2 1.225864 0.849208 0.716601 11.00000 -1.20000
AFIX 0
C36 1 1.071300 0.888213 0.677460 11.00000 0.04936 0.04612 =
0.03560 0.00299 0.00534 -0.00154
AFIX 43
H36 2 1.033186 0.838429 0.695964 11.00000 -1.20000
AFIX 0
C37 1 1.008441 0.955152 0.636925 11.00000 0.04419 0.03806 =
0.03123 -0.00223 0.00364 -0.00311
C38 1 0.891553 0.950924 0.623000 11.00000 0.04263 0.03486 =
0.03779 0.00211 0.00647 -0.00855
AFIX 43
H38 2 0.851386 0.902825 0.642559 11.00000 -1.20000
AFIX 0
C39 1 0.832584 1.015719 0.581047 11.00000 0.04267 0.03021 =
0.03210 -0.00278 0.00485 -0.00537

HKLF 4

REM acb101 in P2(1)/n
REM R1 = 0.0430 for 4251 Fo > 4sig(Fo) and 0.0505 for all 4970 data
REM 431 parameters refined using 0 restraints

END

;