Energy Flow Dynamics within Cofacial and Slip-Stacked Perylene-3,4-dicarboximide Dimer Models of π-Aggregates.
Lindquist, Rebecca J.; Lefler, Kelly M.; Brown, Kristen E.; Dyar, Scott M.; Margulies, Eric A.; Young, Ryan M.; Wasielewski, Michael R.; Journal of the American Chemical Society 136 (2014) 14912–14923; doi:10.1021/ja507653p

data_4122794
_publ_section_title
;
 Energy Flow Dynamics within Cofacial and Slip-Stacked
 Perylene-3,4-dicarboximide Dimer Models of \p-Aggregates.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14912
_journal_page_last               14923
_journal_paper_doi               10.1021/ja507653p
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C H Cl3, C H4 O, C67 H48 N2 O5'
_chemical_formula_sum            'C69 H53 Cl3 N2 O6'
_chemical_formula_weight         1112.48
_chemical_name_systematic        PMIdimer1
_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             2014-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.030(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3440(15)
_cell_length_b                   14.6417(9)
_cell_length_c                   15.9048(10)
_cell_measurement_temperature    100
_cell_volume                     5316.8(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8331
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.604
_diffrn_reflns_theta_min         1.935
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.504233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0946 before and 0.0755 after correction.
 The Ratio of minimum to maximum transmission is 0.67.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 12958 reflections, Rint = 0.1355
 (906 with I > 3sig(I), Rint = 0.0317)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_recrystallization_method
'Crystals grown by slow diffusion of methanol vapor into a chloroform solution of the compound.'
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     946
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1517
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3748
_refine_ls_wR_factor_ref         0.4083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5273
_reflns_number_total             8331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507653p_si_002.cif
_cod_data_source_block           pmidimer1_x
_cod_depositor_comments
'Adding full bibliography for 4122794--4122795.cif.'
_cod_database_code               4122794
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.550
_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, All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5.a Ternary CH refined with riding coordinates:
 C1(H1A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), C37(H37), C41(H41), C42(H42), C49(H49), C51(H51), C56(H56), C58(H58)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              46852
_shelx_hkl_checksum              7428
_olex2_submission_special_instructions 'No special instructions were received'