Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy).
Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.; Physical chemistry chemical physics : PCCP 15 (2013) 9854–9861; doi:10.1039/c3cp50173f

data_7211285
_publ_section_title
;
 Tuning the F\"orster overlap integral: energy transfer over 20
 \%Angstroms from a pyrene-based donor to borondipyrromethene (Bodipy).
;
_journal_issue                   24
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9854
_journal_page_last               9861
_journal_paper_doi               10.1039/c3cp50173f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C51 H44 B Cl6 F2 N5 S'
_chemical_formula_sum            'C51 H44 B Cl6 F2 N5 S'
_chemical_formula_weight         1020.48
_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                113.342(6)
_cell_angle_beta                 107.797(6)
_cell_angle_gamma                99.460(5)
_cell_formula_units_Z            2
_cell_length_a                   12.8751(8)
_cell_length_b                   15.0096(10)
_cell_length_c                   15.4142(10)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.2480
_cell_measurement_theta_min      3.3902
_cell_volume                     2461.4(4)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'sealed tube with Enhance Ultra optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14154
_diffrn_reflns_theta_full        62.33
_diffrn_reflns_theta_max         62.33
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun Jun 20 01:42:55 2010'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1589P)^2^+5.9434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.2952
_reflns_number_gt                4999
_reflns_number_total             7626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cp50173f.cif
_cod_data_source_block           acb86
_cod_original_cell_volume        2461.4(3)
_cod_database_code               7211285
_computing_special_details
;
TITL acb86 in P-1
CELL 1.54178 12.8751 15.0096 15.4142 113.342 107.797 99.460
ZERR 2.00 0.0008 0.0010 0.0010 0.006 0.006 0.005
LATT 1
SFAC C H B N F S Cl
UNIT 102 88 2 10 4 2 12
TEMP -123

L.S. 8
BOND $H
CONF

REM red lath
SIZE 0.15 0.08 0.01

SIMU $c
DELU $C

FMAP 2
PLAN 5
ACTA

REM EXTI 0.000000
WGHT 0.158900 5.943400
FVAR 0.20172 0.67782
S1 6 0.606353 0.547186 0.308366 11.00000 0.04890 0.05499 =
0.06966 0.04604 0.03130 0.01732
CL1 7 0.684922 0.401486 0.066954 11.00000 0.18040 0.14427 =
0.12182 0.10264 0.08558 0.06944
CL2 7 0.812419 0.292843 0.149151 11.00000 0.08368 0.14192 =
0.12606 0.06806 0.04573 0.04691
CL3 7 0.584379 0.275274 0.139594 11.00000 0.08548 0.07974 =
0.07407 0.03686 0.03586 0.02876
CL4 7 0.175705 -0.570191 0.179384 11.00000 0.06026 0.07089 =
0.09102 0.02867 0.01582 0.01430
CL5 7 0.315211 -0.359454 0.324253 11.00000 0.06464 0.07094 =
0.05816 0.02358 0.02372 0.01960
CL6 7 0.336494 -0.458306 0.131942 11.00000 0.12554 0.10611 =
0.07381 0.06366 0.05831 0.06760
N1 4 0.148619 -0.197407 0.392680 11.00000 0.03645 0.03553 =
0.05488 0.02580 0.02438 0.00987
N2 4 0.257136 -0.095774 0.582889 11.00000 0.04079 0.03372 =
0.04876 0.02427 0.02343 0.01251
N3 4 0.459822 0.306304 0.406878 11.00000 0.03655 0.03409 =
0.05408 0.02793 0.02176 0.00938
N4 4 0.387106 0.348836 0.367987 11.00000 0.04059 0.04486 =
0.07491 0.04113 0.02294 0.01331
N5 4 0.449879 0.422122 0.360639 11.00000 0.04045 0.04131 =
0.06132 0.03433 0.01844 0.00847
F1 5 0.069691 -0.221789 0.507641 11.00000 0.04759 0.04960 =
0.06579 0.02959 0.03349 0.00470
F2 5 0.221221 -0.276529 0.496911 11.00000 0.06720 0.03815 =
0.06798 0.03258 0.03180 0.02296
B1 3 0.172381 -0.200297 0.495799 11.00000 0.03816 0.03717 =
0.06145 0.02956 0.02727 0.01365
C1 1 0.077189 -0.273770 0.297211 11.00000 0.03372 0.04213 =
0.06033 0.02518 0.02132 0.01394
C2 1 0.076380 -0.240092 0.223545 11.00000 0.04165 0.04960 =
0.05615 0.02647 0.02286 0.02034
C3 1 0.151645 -0.139601 0.277070 11.00000 0.03947 0.04985 =
0.05691 0.03292 0.02588 0.02116
C4 1 0.197907 -0.112251 0.383934 11.00000 0.03736 0.03673 =
0.05350 0.02928 0.02476 0.01613
C5 1 0.276331 -0.023252 0.471150 11.00000 0.03434 0.03239 =
0.05562 0.02592 0.02438 0.01427
C6 1 0.308675 -0.013238 0.571228 11.00000 0.03579 0.03512 =
0.05854 0.02736 0.02824 0.01545
C7 1 0.387790 0.066658 0.670751 11.00000 0.03753 0.03619 =
0.05612 0.02002 0.02369 0.01412
C8 1 0.384158 0.030778 0.741894 11.00000 0.04141 0.04715 =
0.05369 0.02254 0.02536 0.01832
C9 1 0.303770 -0.068372 0.685733 11.00000 0.04215 0.04923 =
0.05800 0.03019 0.03016 0.02196
C10 1 0.012774 -0.375995 0.277896 11.00000 0.04916 0.04230 =
0.07055 0.02310 0.03182 0.01265
AFIX 33
H10A 2 0.014977 -0.372315 0.343377 11.00000 -1.50000
H10B 2 0.048350 -0.426339 0.247961 11.00000 -1.50000
H10C 2 -0.067572 -0.396881 0.229589 11.00000 -1.50000
AFIX 0
C11 1 0.011632 -0.304694 0.108712 11.00000 0.04726 0.05954 =
0.05542 0.02247 0.01433 0.01992
AFIX 23
H11A 2 -0.018430 -0.261864 0.078971 11.00000 -1.20000
H11B 2 -0.055194 -0.360316 0.093717 11.00000 -1.20000
AFIX 0
C12 1 0.086240 -0.351542 0.057243 11.00000 0.07080 0.11546 =
0.05305 0.02075 0.01928 0.04253
AFIX 33
H12A 2 0.041596 -0.390013 -0.017946 11.00000 -1.50000
H12B 2 0.111561 -0.398038 0.082672 11.00000 -1.50000
H12C 2 0.153853 -0.296899 0.073690 11.00000 -1.50000
AFIX 0
C13 1 0.173114 -0.075339 0.227211 11.00000 0.05800 0.06262 =
0.05822 0.03912 0.02822 0.02425
AFIX 33
H13A 2 0.108165 -0.102237 0.160165 11.00000 -1.50000
H13B 2 0.244233 -0.077229 0.216750 11.00000 -1.50000
H13C 2 0.181043 -0.004351 0.271975 11.00000 -1.50000
AFIX 0
C14 1 0.464178 0.168678 0.698249 11.00000 0.05018 0.04274 =
0.06605 0.02059 0.02714 0.00894
AFIX 33
H14A 2 0.516691 0.203504 0.771758 11.00000 -1.50000
H14B 2 0.416840 0.210544 0.684898 11.00000 -1.50000
H14C 2 0.509162 0.158974 0.656147 11.00000 -1.50000
AFIX 0
C15 1 0.454281 0.085126 0.856618 11.00000 0.05675 0.06665 =
0.05513 0.02318 0.02694 0.02623
AFIX 23
H15A 2 0.405274 0.070959 0.891252 11.00000 -1.20000
H15B 2 0.480047 0.160073 0.881530 11.00000 -1.20000
AFIX 0
C16 1 0.560218 0.051486 0.886607 11.00000 0.08291 0.11583 =
0.05895 0.02270 0.01428 0.05436
AFIX 33
H16A 2 0.602717 0.087905 0.962087 11.00000 -1.50000
H16B 2 0.610468 0.067717 0.854578 11.00000 -1.50000
H16C 2 0.535123 -0.022648 0.862307 11.00000 -1.50000
AFIX 0
C17 1 0.270810 -0.139196 0.725789 11.00000 0.06159 0.06204 =
0.06135 0.04126 0.03346 0.02375
AFIX 33
H17A 2 0.191300 -0.185140 0.680516 11.00000 -1.50000
H17B 2 0.276566 -0.099066 0.796044 11.00000 -1.50000
H17C 2 0.322902 -0.179930 0.727134 11.00000 -1.50000
AFIX 0
C18 1 0.329053 0.064433 0.458618 11.00000 0.03950 0.03154 =
0.05035 0.02068 0.02333 0.00748
C19 1 0.284264 0.145362 0.473774 11.00000 0.04383 0.04404 =
0.07566 0.03623 0.03749 0.01619
AFIX 43
H19A 2 0.223805 0.146530 0.496901 11.00000 -1.20000
AFIX 0
C20 1 0.326993 0.223969 0.455469 11.00000 0.04185 0.03497 =
0.06450 0.02922 0.02818 0.01537
AFIX 43
H20A 2 0.294569 0.277703 0.463851 11.00000 -1.20000
AFIX 0
C21 1 0.417034 0.223330 0.424972 11.00000 0.03725 0.02945 =
0.04320 0.01949 0.01715 0.00523
C22 1 0.465257 0.146481 0.412922 11.00000 0.03647 0.03759 =
0.06086 0.02883 0.02797 0.01034
AFIX 43
H22A 2 0.529204 0.148324 0.394406 11.00000 -1.20000
AFIX 0
C23 1 0.420148 0.066803 0.427899 11.00000 0.04198 0.04103 =
0.06419 0.03329 0.02747 0.01920
AFIX 43
H23A 2 0.451719 0.012399 0.417088 11.00000 -1.20000
AFIX 0
C24 1 0.569390 0.350177 0.423000 11.00000 0.03703 0.03519 =
0.04647 0.02342 0.02010 0.00923
AFIX 43
H24A 2 0.635938 0.333068 0.448705 11.00000 -1.20000
AFIX 0
C25 1 0.562261 0.424745 0.393792 11.00000 0.04041 0.03161 =
0.04182 0.01889 0.01828 0.00658
C26 1 0.650820 0.498920 0.393514 11.00000 0.04405 0.03802 =
0.04598 0.02760 0.02224 0.01269
PART 1
C27 1 0.953704 0.572991 0.599080 21.00000 0.05289 0.12347 =
0.14742 0.08581 -0.00664 0.00145
AFIX 33
H27A 2 0.982429 0.553662 0.653396 21.00000 -1.50000
H27B 2 0.963257 0.646411 0.630952 21.00000 -1.50000
H27C 2 0.997370 0.558595 0.555903 21.00000 -1.50000
AFIX 0
PART 2
C27A 1 0.911422 0.609609 0.630208 -21.00000 0.06311 0.07695 =
0.08671 0.06308 -0.01455 -0.00445
AFIX 33
H27D 2 0.935364 0.595172 0.688651 -21.00000 -1.50000
H27E 2 0.873167 0.661733 0.644895 -21.00000 -1.50000
H27F 2 0.979401 0.634991 0.619866 -21.00000 -1.50000
AFIX 0
PART 0
C28 1 0.828759 0.512462 0.533496 11.00000 0.04857 0.07003 =
0.07188 0.04699 0.01026 0.00534
PART 1
AFIX 23
H28A 2 0.788097 0.520779 0.579868 21.00000 -1.20000
H28B 2 0.821701 0.438993 0.498916 21.00000 -1.20000
AFIX 23
PART 2
H28C 2 0.772060 0.475887 0.549467 -21.00000 -1.20000
H28D 2 0.871774 0.466655 0.507765 -21.00000 -1.20000
AFIX 0
PART 0
C29 1 0.766101 0.539003 0.450747 11.00000 0.04025 0.03803 =
0.05862 0.02668 0.02111 0.00633
C30 1 0.821360 0.611114 0.428027 11.00000 0.04238 0.03887 =
0.07089 0.02676 0.03248 0.00883
AFIX 43
H30A 2 0.901955 0.647171 0.462034 11.00000 -1.20000
AFIX 0
C31 1 0.747272 0.623625 0.352413 11.00000 0.05195 0.04145 =
0.08010 0.03752 0.04402 0.01761
C32 1 0.771031 0.691339 0.311922 11.00000 0.07700 0.07737 =
0.14233 0.08227 0.08171 0.04869
C33 1 0.795423 0.750432 0.285174 11.00000 0.12667 0.12065 =
0.23834 0.14941 0.14851 0.09291
AFIX 66
C34 1 0.849214 0.849037 0.283219 11.00000 0.09244 0.09623 =
0.12248 0.07553 0.06551 0.04481
C35 1 0.927048 0.940560 0.368604 11.00000 0.07604 0.08817 =
0.15581 0.05821 0.06611 0.02600
AFIX 43
H35A 2 0.950002 0.946907 0.436079 11.00000 -1.20000
AFIX 65
C36 1 0.971298 1.022798 0.355263 11.00000 0.05980 0.06976 =
0.14414 0.05239 0.05782 0.02518
AFIX 43
H36A 2 1.024494 1.085350 0.413620 11.00000 -1.20000
AFIX 65
C37 1 0.937714 1.013512 0.256537 11.00000 0.06885 0.08305 =
0.13851 0.04105 0.05009 0.04153
C48 1 0.859880 0.921989 0.171152 11.00000 0.09458 0.09860 =
0.13918 0.09275 0.08305 0.06179
C47 1 0.815629 0.839751 0.184491 11.00000 0.05976 0.07734 =
0.09444 0.06646 0.05637 0.04632
AFIX 0
C38 1 0.995494 1.107707 0.255720 11.00000 0.09082 0.13041 =
0.09411 0.06410 0.05475 0.07645
AFIX 43
H38A 2 1.048653 1.167727 0.317208 11.00000 -1.20000
AFIX 0
C39 1 0.963568 1.100517 0.151380 11.00000 0.12155 0.12830 =
0.13030 0.05810 0.06274 0.06462
AFIX 43
H39A 2 0.996051 1.155208 0.141212 11.00000 -1.20000
AFIX 66
C40 1 0.878131 1.002713 0.065066 11.00000 0.09238 0.09469 =
0.10488 0.08019 0.06761 0.05932
C41 1 0.844570 0.992479 -0.034025 11.00000 0.13008 0.16526 =
0.10866 0.08430 0.07179 0.06834
AFIX 43
H41A 2 0.875327 1.048062 -0.043771 11.00000 -1.20000
AFIX 65
C42 1 0.766008 0.900919 -0.118854 11.00000 0.14301 0.14553 =
0.14234 0.08236 0.08223 0.05549
AFIX 43
H42A 2 0.743071 0.893926 -0.186578 11.00000 -1.20000
AFIX 65
C43 1 0.721006 0.819593 -0.104594 11.00000 0.13962 0.13046 =
0.12542 0.09050 0.09910 0.08281
AFIX 43
H43A 2 0.667312 0.757016 -0.162572 11.00000 -1.20000
AFIX 65
C44 1 0.754566 0.829825 -0.005504 11.00000 0.08574 0.09133 =
0.11474 0.05140 0.06317 0.05428
C49 1 0.833128 0.921384 0.079327 11.00000 0.10778 0.11795 =
0.12418 0.08338 0.08487 0.07201
AFIX 0
C45 1 0.696059 0.733056 -0.007474 11.00000 0.08059 0.09912 =
0.08901 0.05916 0.05351 0.05810
AFIX 43
H45A 2 0.643180 0.673417 -0.069502 11.00000 -1.20000
AFIX 0
C46 1 0.728761 0.739473 0.096858 11.00000 0.08254 0.09706 =
0.14903 0.07275 0.07268 0.05618
AFIX 43
H46A 2 0.697155 0.684505 0.107054 11.00000 -1.20000
AFIX 0
C50 1 0.711077 0.356836 0.157160 11.00000 0.08588 0.08913 =
0.06201 0.03643 0.02806 0.02641
AFIX 13
H50A 2 0.743334 0.417176 0.227971 11.00000 -1.20000
AFIX 0
C51 1 0.309715 -0.476454 0.230072 11.00000 0.05179 0.06822 =
0.05121 0.03330 0.01856 0.02660
AFIX 13
H51A 2 0.371482 -0.499715 0.263249 11.00000 -1.20000

HKLF 4

REM acb86 in P-1
REM R1 = 0.0931 for 4999 Fo > 4sig(Fo) and 0.1285 for all 7626 data
REM 581 parameters refined using 447 restraints

END

WGHT 0.1591 5.9212
REM Highest difference peak 1.388, deepest hole -0.804, 1-sigma level 0.094
Q1 1 0.8965 0.9911 0.1523 11.00000 0.05 1.39
Q2 1 0.8873 0.9209 0.2817 11.00000 0.05 1.37
Q3 1 1.0329 1.1843 0.2036 11.00000 0.05 1.27
Q4 1 0.7552 0.7538 0.1689 11.00000 0.05 1.25
Q5 1 0.6742 0.6753 0.0498 11.00000 0.05 1.15

;