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_1550722
_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         'C93 H94 O Si2'
_chemical_formula_sum            'C93 H94 O Si2'
_chemical_formula_weight         1283.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.809(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4873(5)
_cell_length_b                   20.6875(4)
_cell_length_c                   18.5691(5)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      60.8940
_cell_measurement_theta_min      4.3190
_cell_volume                     7866.2(3)
_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 0.9428
_diffrn_measured_fraction_theta_max 0.9619
_diffrn_measurement_details
;
  1 omega   54.00  155.00   1.0000    6.6550
omega____ theta____ kappa____ phi______ frames
    -       82.2806   77.0000  -30.0000 101

  2 omega  101.00  155.00   1.0000    6.6550
omega____ theta____ kappa____ phi______ frames
    -       82.2806  125.0000 -150.0000 54

  3 omega   65.00  147.00   1.0000    6.6550
omega____ theta____ kappa____ phi______ frames
    -       82.2806   30.0000   60.0000 82

  4 omega   13.00   90.00   1.0000    6.6550
omega____ theta____ kappa____ phi______ frames
    -       82.2806  -30.0000 -180.0000 77

  5 omega  -86.00  -37.00   1.0000    1.6650
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 49

  6 omega  -87.00  -34.00   1.0000    1.6650
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 53
;
_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      -0.0700484000
_diffrn_orient_matrix_UB_12      0.0267440000
_diffrn_orient_matrix_UB_13      -0.0069971000
_diffrn_orient_matrix_UB_21      0.0135260000
_diffrn_orient_matrix_UB_22      0.0437579000
_diffrn_orient_matrix_UB_23      0.0659947000
_diffrn_orient_matrix_UB_31      0.0237672000
_diffrn_orient_matrix_UB_32      0.0540860000
_diffrn_orient_matrix_UB_33      -0.0498028000
_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  0.0326
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9854
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.36
_diffrn_reflns_theta_min         3.90
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.2183
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.0452
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1505P)^2^+4.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4283
_reflns_number_total             5862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00384c2.cif
_cod_data_source_block           coh01
_cod_database_code               1550722
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C50 H56 Si2 O'
_reflns_odcompleteness_completeness 94.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.93
_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. Restrained distances
 Si-C3 \\sim Si-C3A
 with sigma of 0.02
 C3-C5A \\sim C3-C4A \\sim C3A-C5 \\sim C3A-C4
 with sigma of 0.02
 C1G-C62 \\sim C60A-C1G \\sim C1G-C61 \\sim C62A-C1G \\sim C61A-C1G \\sim
C1G-C60
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) = Uanis(C4) = Uanis(C5) = Uanis(C5A)
Uanis(C3) = Uanis(C3A)
Uanis(C62) = Uanis(C60) = Uanis(C61) = Uanis(C60A) = Uanis(C61A) = Uanis(C62A)
4. Others
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=1-FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(H5AC)=FVAR(1)
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C3A(H3A), C3(H3)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C54(H54), C56(H56)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C59(H59A,H59B,H59C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C4(H4A,H4B,H4C), C5(H5A,H5B,
 H5C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F)
;
_olex2_date_sample_data_collection 2015-02-16
_olex2_submission_special_instructions 'No special instructions were received'