High performance single-crystalline organic field-effect transistors based on molecular-modified dibenzo[a,e]pentalenes derivatives
Yin, Fan; Wang, Long; Yang, Xiankai; Liu, Meihui; Geng, Hua; Liao, Yi; Liao, Qing; Fu, Hongbing; New Journal of Chemistry 44 (2020) 17552–17557; doi:10.1039/D0NJ03297B

data_7059992
_publ_section_title
;
 High performance single-crystalline organic field-effect transistors
 based on molecular-modified dibenzo[a,e]pentalenes derivatives
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17552
_journal_page_last               17557
_journal_paper_doi               10.1039/D0NJ03297B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 S2'
_chemical_formula_sum            'C28 H18 S2'
_chemical_formula_weight         418.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1zc5s9
_audit_creation_date             2017-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2018-03-07 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.246(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.064(9)
_cell_length_b                   5.688(2)
_cell_length_c                   16.512(7)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4717
_cell_measurement_theta_min      2.5570
_cell_volume                     1999.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7817
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.557
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.80204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0446P)^2^+2.9068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2156
_reflns_number_total             2282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03297b2.cif
_cod_data_source_block           mx6186
_cod_depositor_comments          'Adding full bibliography for 7059992.cif.'
_cod_original_cell_volume        1999.3(13)
_cod_database_code               7059992
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1A-C11A = S1A-C14A = S1-C11 = S1-C14
 1.76 with sigma of 0.02
 C12A-C11A = C14A-C13A = C12-C11 = C14-C13
 1.33 with sigma of 0.02
 C13A-C12A = C13-C12
 1.46 with sigma of 0.02
 C9A-C10A
 1.32 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim S1A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(S1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(S1A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(S1A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(S1)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A)
;
_shelx_res_checksum              98150
_olex2_submission_special_instructions 'No special instructions were received'