“Disrupt and induce” intermolecular interactions to rationally design organic semiconductor crystals: from herringbone to rubrene-like pitched π-stacking
Wang, Chengyuan; Hashizume, Daisuke; Nakano, Masahiro; Ogaki, Takuya; Takenaka, Hiroyuki; Kawabata, Kohsuke; Takimiya, Kazuo; Chemical Science 11 (2020) 1573–1580; doi:10.1039/C9SC05902D

data_1557447
_publ_section_title
;
 &#x201C;Disrupt and induce&#x201D; intermolecular interactions to
 rationally design organic semiconductor crystals: from herringbone to
 rubrene-like pitched \p-stacking
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1573
_journal_page_last               1580
_journal_paper_doi               10.1039/C9SC05902D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C16 H12 S4'
_chemical_formula_sum            'C16 H12 S4'
_chemical_formula_weight         332.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-02-26 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.180(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.6311(3)
_cell_length_b                   17.4783(7)
_cell_length_c                   5.2771(2)
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      5.06
_cell_volume                     703.70(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12203
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                946
_reflns_number_total             1262
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9sc05902d2.cif
_cod_data_source_block           170331-Beta-MT-NDT1
_cod_depositor_comments
'Adding full bibliography for 1557445--1557447.cif.'
_cod_database_code               1557447