Novel butterfly-shaped organic semiconductor and single-walled carbon nanotube composites for high performance thermoelectric generators
Wei, Lai; Huang, Hongfeng; Gao, Chunmei; Liu, Danqing; Wang, Lei; Materials Horizons 8 (2021) 1207–1215; doi:10.1039/D0MH01679A

data_1560128
_publ_section_title
;
 Novel butterfly-shaped organic semiconductor and single-walled carbon
 nanotube composites for high performance thermoelectric generators
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1207
_journal_page_last               1215
_journal_paper_doi               10.1039/D0MH01679A
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C34 H17.5 O S4'
_chemical_formula_sum            'C34 H18 O S4'
_chemical_formula_weight         570.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-02
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.262(4)
_cell_angle_beta                 108.487(4)
_cell_angle_gamma                97.789(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5404(4)
_cell_length_b                   10.8365(4)
_cell_length_c                   13.1815(7)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      3.5040
_cell_volume                     1409.28(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -61.00  33.00   1.00    1.00    --  -40.98  38.00 -30.00   94
  2  \w    -62.00  30.00   1.00    1.00    --  -40.98  57.00-180.00   92
  3  \w     26.00  54.00   1.00    1.00    --   40.98-125.00-120.00   28
  4  \w     58.00  91.00   1.00    1.00    --   40.98-125.00 -30.00   33
  5  \w     35.00 113.00   1.00    1.00    --  106.95-125.00   0.00   78
  6  \w     35.00  74.00   1.00    1.00    --  106.95-125.00-150.00   39
  7  \w     92.00 121.00   1.00    1.00    --  106.95-125.00-150.00   29
  8  \w    130.00 160.00   1.00    1.00    --  106.95 -15.00-180.00   30
  9  \w     82.00 173.00   1.00    1.00    --  106.95  45.00-150.00   91
 10  \w    150.00 178.00   1.00    1.00    --  106.95 125.00-120.00   28
 11  \w    100.00 127.00   1.00    1.00    --  106.95 125.00  30.00   27
 12  \w    148.00 175.00   1.00    1.00    --  106.95 125.00  30.00   27
 13  \w    102.00 158.00   1.00    1.00    --  106.95 125.00 120.00   56
 14  \w    102.00 178.00   1.00    1.00    --  106.95 125.00 150.00   76
 15  \w     83.00 168.00   1.00    1.00    --  106.95  30.00 120.00   85
 16  \w     62.00 100.00   1.00    1.00    --  106.95 -77.00 150.00   38
 17  \w     36.00 128.00   1.00    1.00    --  106.95 -61.00  30.00   92
 18  \w     41.00 125.00   1.00    1.00    --  106.95 -45.00-180.00   84
 19  \w   -110.00 -37.00   1.00    1.00    --  -40.98 -57.00  30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291013000
_diffrn_orient_matrix_UB_12      -0.0126910000
_diffrn_orient_matrix_UB_13      -0.1070074000
_diffrn_orient_matrix_UB_21      0.1476818000
_diffrn_orient_matrix_UB_22      -0.0134588000
_diffrn_orient_matrix_UB_23      0.0616433000
_diffrn_orient_matrix_UB_31      -0.0410733000
_diffrn_orient_matrix_UB_32      -0.1428533000
_diffrn_orient_matrix_UB_33      -0.0072435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.567
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4933
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh01679a2.cif
_cod_data_source_block           109p-3
_cod_depositor_comments
'Adding full bibliography for 1560127--1560128.cif.'
_cod_original_cell_volume        1409.27(11)
_cod_database_code               1560128
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S4)=1-FVAR(1)
 Sof(S4B)=FVAR(1)
 Fixed Sof: S3(0.5) C33B(0.5) S3B(0.5) C30B(0.5) C30(0.5) C33(0.5) H33(0.5)
 H4B(0.5) H3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C17(H17), C27(H27), C24(H24), C14(H14), C9(H9), C10(H10),
 C5(H5), C19(H19), C21(H21), C8(H8), C7(H7), C20(H20), C28(H28), C33(H33)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              50606
_shelx_fab_checksum              2640
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.723