The effect of 1D- and 2D-polymorphs on organic single-crystal optoelectronic devices: lasers and field effect transistors
Liao, Qing; Wang, Zhen; Gao, Qinggang; Zhang, Zhaoyi; Ren, Jiahuan; De, Jianbo; Zhang, Xiaosen; Xu, Zhenzhen; Fu, Hongbing; Journal of Materials Chemistry C 6 (2018) 7994–; doi:10.1039/C8TC01584H

data_7237331
_publ_section_title
;
 The effect of 1D- and 2D-polymorphs on organic single-crystal
 optoelectronic devices: lasers and field effect transistors
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7994
_journal_paper_doi               10.1039/C8TC01584H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C28 H22 O2 S4'
_chemical_formula_sum            'C28 H22 O2 S4'
_chemical_formula_weight         518.69
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-06-19 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.239(3)
_cell_length_b                   9.3938(19)
_cell_length_c                   9.0364(18)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4798
_cell_measurement_theta_min      2.3061
_cell_volume                     1181.3(4)
_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, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.7000
_diffrn_measured_fraction_theta_max 27.4798
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9071
	          2theta: -19.9667
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9071
	          2theta: -19.9667
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1089
_diffrn_orient_matrix_UB_12      0.0312
_diffrn_orient_matrix_UB_13      -0.0001
_diffrn_orient_matrix_UB_21      0.0287
_diffrn_orient_matrix_UB_22      -0.1000
_diffrn_orient_matrix_UB_23      0.0225
_diffrn_orient_matrix_UB_31      0.0186
_diffrn_orient_matrix_UB_32      -0.0101
_diffrn_orient_matrix_UB_33      -0.0687
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.463
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.7047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2401
_reflns_number_total             2689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01584h2.cif
_cod_data_source_block           mx5608a
_cod_database_code               7237331
_shelxl_version_number           2013-4
_diffrn_number_total             2869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C4 = S1-C1 = S1A-C2 = S1A-C4
 1.73 with sigma of 0.01
 C4-C3A = C4-C3 = C3-C2 = C3A-C1
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim C3 \\sim S1A \\sim C3A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(S1A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H1B)=Sof(H2B)=Sof(S1A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(S1)=Sof(H1A)=Sof(H2A)=Sof(C3)=Sof(H3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2A), C2(H2B), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10),
 C12(H12), C3A(H3A)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_shelx_res_checksum              99725
_shelx_hkl_checksum              4462
_olex2_submission_special_instructions 'No special instructions were received'