Control of Molecular Orientation in Organic Semiconductors Using Weak Iodine–Iodine Interactions
Matsunaga, Amane; Ogawa, Yuta; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi; The Journal of Physical Chemistry Letters  (2020) 111–116; doi:10.1021/acs.jpclett.0c02978

data_8000468
_publ_section_title
;
 Control of Molecular Orientation in Organic Semiconductors Using Weak
 Iodine--Iodine Interactions
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              111
_journal_page_last               116
_journal_paper_doi               10.1021/acs.jpclett.0c02978
_journal_year                    2020
_chemical_formula_moiety         'C18 H9 I S2'
_chemical_formula_sum            'C18 H9 I S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.034(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9937(10)
_cell_length_b                   31.533(5)
_cell_length_c                   7.4479(9)
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.9090
_cell_measurement_theta_min      2.9940
_cell_volume                     1407.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13489
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         5.855
_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.141
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.510
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(16)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.792
_refine_ls_R_factor_all          0.1633
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4193
_refine_ls_wR_factor_ref         0.4314
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4013
_reflns_number_total             4528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c02978_si_002.cif
_cod_data_source_block           20200722_I-ATT
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               8000468
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.883
_oxdiff_exptl_absorpt_empirical_full_min 0.652
_oxdiff_exptl_absorpt_empirical_full_max 2.209
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              35139
_shelx_hkl_checksum              11832