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_1550724
_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         'C34 H24 O2'
_chemical_formula_sum            'C34 H24 O2'
_chemical_formula_weight         464.53
_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                 105.2405(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2752(2)
_cell_length_b                   12.07696(18)
_cell_length_c                   17.4177(3)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.4250
_cell_measurement_theta_min      4.4960
_cell_volume                     2491.31(7)
_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 0.9670
_diffrn_measured_fraction_theta_max 0.9819
_diffrn_measurement_details
;
  1 omega  -74.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000   30.0000 99

  2 omega   61.00  156.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931   45.0000   60.0000 95

  3 omega   55.00  154.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931   77.0000   90.0000 99

  4 omega   39.00  102.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931   15.0000  -60.0000 63

  5 omega   67.00  149.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931   30.0000 -180.0000 82

  6 omega   25.00  122.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931 -125.0000   30.0000 97

  7 omega   10.00   93.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -45.0000    0.0000 83

  8 omega   10.00  103.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -61.0000 -150.0000 93

  9 omega  -89.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -180.0000 54
;
_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      0.0742508000
_diffrn_orient_matrix_UB_12      -0.0982273000
_diffrn_orient_matrix_UB_13      -0.0114652000
_diffrn_orient_matrix_UB_21      -0.1068871000
_diffrn_orient_matrix_UB_22      -0.0675925000
_diffrn_orient_matrix_UB_23      -0.0385192000
_diffrn_orient_matrix_UB_31      0.0014485000
_diffrn_orient_matrix_UB_32      0.0452343000
_diffrn_orient_matrix_UB_33      -0.0823846000
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.842
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11300
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.584
_diffrn_reflns_theta_min         4.509
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74492
_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    1.239
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2619
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.0526
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0742P)^2^+1.5953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3117
_reflns_number_total             3805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00384c2.cif
_cod_data_source_block           coh03
_cod_original_cell_volume        2491.30(8)
_cod_database_code               1550724
_chemical_oxdiff_formula         'C34 H24 O2'
_reflns_odcompleteness_completeness 96.70
_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:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C41(H41)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
2.c :
 C4(H4)
;
_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'