Davydov splitting and singlet fission in excitonically coupled pentacene dimers
Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R.; Chemical Science  (2019) –; doi:10.1039/C9SC00384C

data_1550723
_publ_section_title
;
 Davydov splitting and singlet fission in excitonically coupled pentacene
 dimers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00384C
_journal_year                    2019
_chemical_formula_moiety         'C31 H28 O2 Si'
_chemical_formula_sum            'C31 H28 O2 Si'
_chemical_formula_weight         460.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-26 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.242(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0943(5)
_cell_length_b                   8.83112(19)
_cell_length_c                   17.4814(5)
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.4940
_cell_measurement_theta_min      4.9780
_cell_volume                     2547.08(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9694
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_details
;
  1 omega  -79.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -60.0000 160

  2 omega    6.00   74.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -30.0000 -180.0000 68

  3 omega   69.00  157.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   30.0000 -150.0000 88

  4 omega  129.00  154.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   61.0000 -120.0000 25

  5 omega  112.00  150.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   45.0000 -120.0000 38

  6 omega   54.00  136.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   61.0000  -60.0000 82

  7 omega   57.00   82.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   45.0000 -120.0000 25

  8 omega   54.00   80.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   61.0000  -90.0000 26

  9 omega   54.00   80.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931   61.0000 -120.0000 26

 10 omega   10.00   98.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -45.0000  -30.0000 88

 11 omega   10.00  115.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -77.0000  120.0000 105

 12 omega   97.00  154.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       82.5931  125.0000   90.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0880275000
_diffrn_orient_matrix_UB_12      0.0462259000
_diffrn_orient_matrix_UB_13      -0.0197297000
_diffrn_orient_matrix_UB_21      -0.0077760000
_diffrn_orient_matrix_UB_22      0.0687713000
_diffrn_orient_matrix_UB_23      -0.0840137000
_diffrn_orient_matrix_UB_31      -0.0300450000
_diffrn_orient_matrix_UB_32      -0.1535226000
_diffrn_orient_matrix_UB_33      -0.0435045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11836
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.674
_diffrn_reflns_theta_min         5.076
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2645
_exptl_crystal_size_mid          0.1830
_exptl_crystal_size_min          0.0297
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.6992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3139
_reflns_number_total             3895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00384c2.cif
_cod_data_source_block           coh04
_cod_original_cell_volume        2547.09(13)
_cod_database_code               1550723
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C31 H28 O2 Si'
_reflns_odcompleteness_completeness 96.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.05
_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:
 C7(H7), C10(H10), C21(H21), C3(H3), C16(H16), C8(H8), C18(H18), C6(H6),
 C17(H17), C5(H5), C14(H14), C19(H19)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
2.c :
 C34(H34)
;
_olex2_date_sample_data_collection 2015-11-05
_olex2_date_sample_submission    1446591600
_olex2_exptl_crystal_mounting_method
;
mounted on a loop
;
_olex2_submission_special_instructions 'No special instructions were received'