How important are dispersion interactions to the strength of aromatic stacking interactions in solution?
Hwang, Jungwun; Dial, Brent E.; Li, Ping; Kozik, Michael E.; Smith, Mark D.; Shimizu, Ken D.; Chem. Sci. 6 (2015) 4358–; doi:10.1039/C5SC01370D

data_1519714
_publ_section_title
;
 How important are dispersion interactions to the strength of aromatic
 stacking interactions in solution?
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4358
_journal_paper_doi               10.1039/C5SC01370D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C53 H33 N O4, C3 D6 O'
_chemical_formula_sum            'C56 H33 D6 N O5'
_chemical_formula_weight         811.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.918(2)
_cell_angle_beta                 90.565(2)
_cell_angle_gamma                106.517(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7410(12)
_cell_length_b                   16.6787(16)
_cell_length_c                   20.596(2)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.909
_cell_measurement_theta_min      2.409
_cell_volume                     4077.3(7)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.631 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37306
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        23.250
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.310
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         11544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                6440
_reflns_number_total             11544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01370d2.cif
_cod_data_source_block           hjb97m
_cod_depositor_comments
'Adding full bibliography for 1519714--1519716.cif.'
_cod_database_code               1519714
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.977
_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 Ternary CH refined with riding coordinates:
 C3A(H3A), C6A(H6A), C3B(H3B), C6B(H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C17A(H17A), C18A(H18A),
 C19A(H19A), C20A(H20A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C49A(H49A), C50A(H50A), C52A(H52A),
 C53A(H53A), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B),
 C33B(H33B), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C41B(H41B),
 C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C49B(H49B), C50B(H50B),
 C52B(H52B), C53B(H53B)
2.c Idealised Me refined as rotating group:
 C2S(D2SA,D2SB,D2SC), C3S(D3SA,D3SB,D3SC), C5S(D5SA,D5SB,D5SC), C6S(D6SA,D6SB,
 D6SC)
;
_shelx_res_checksum              23762
_shelx_hkl_checksum              69477
_olex2_submission_special_instructions 'No special instructions were received'