Enhanced Davydov Splitting in Crystals of a Perylene Diimide Derivative.
Austin, Ashli; Hestand, Nicholas J.; McKendry, Ian G.; Zhong, Chuwei; Zhu, Xuanyu; Zdilla, Michael J.; Spano, Frank C.; Szarko, Jodi M.; The journal of physical chemistry letters  (2017) 1118–1123; doi:10.1021/acs.jpclett.7b00283

data_8000235
_publ_section_title
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 Enhanced Davydov Splitting in Crystals of a Perylene Diimide Derivative.
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_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1118
_journal_page_last               1123
_journal_paper_doi               10.1021/acs.jpclett.7b00283
_journal_year                    2017
_chemical_formula_moiety         '0.25(C34 H28 N2 O4), 0.75(C34 H30 N2 O4)'
_chemical_formula_sum            'C34 H29.5 N2 O4'
_chemical_formula_weight         530.09
_chemical_name_common            'B2 perylene diimide'
_chemical_name_systematic
;
2,9-di(pentan-3-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-
1,3,8,10(2H,9H)-tetraone
;
_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     dual
_audit_creation_date             2017-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.329(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.897(6)
_cell_length_b                   7.3290(10)
_cell_length_c                   21.104(4)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.16
_cell_volume                     5157.9(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.581
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.581
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43769
_diffrn_reflns_point_group_measured_fraction_full 0.581
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.847
_diffrn_reflns_theta_min         1.221
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8497.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       needle
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0798P)^2^+3.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             5427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz7b00283_si_001.cif
_cod_data_source_block           solve_14_a
_cod_original_cell_volume        5157.9(14)
_cod_original_formula_sum        'C34 H29.50 N2 O4'
_cod_database_code               8000235
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 C67, C67A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C67 \\sim C67A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
4. Others
 Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C67A)=Sof(H67C)=Sof(H67D)=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C30(H30), C47(H47)
5.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C67(H67A,H67B), C67A(H67C,H67D), C14(H14A,H14B), C16(H16A,
 H16B), C31(H31A,H31B), C33(H33A,H33B), C48(H48A,H48B), C50(H50A,H50B)
5.c Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C68(H68D,H68E,H68F)
5.d Aromatic/amide H refined with riding coordinates:
 C54(H54), C55(H55), C60(H60), C61(H61), C3(H3), C4(H4), C9(H9), C10(H10),
 C20(H20), C21(H21), C26(H26), C27(H27), C37(H37), C38(H38), C43(H43), C44(H44)
5.e Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C)
;
_shelx_res_checksum              84143
_shelx_hkl_checksum              64003
_olex2_submission_special_instructions 'No special instructions were received'