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_1560127
_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         'C30 H18 O S2, 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C33 H20.5 Cl0.5 O S2'
_chemical_formula_weight         514.84
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                73.91(3)
_cell_angle_beta                 72.41(3)
_cell_angle_gamma                73.02(3)
_cell_formula_units_Z            4
_cell_length_a                   11.127(2)
_cell_length_b                   15.964(3)
_cell_length_c                   16.195(3)
_cell_measurement_reflns_used    217744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.28
_cell_measurement_theta_min      2.96
_cell_volume                     2565.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            216831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.285
_diffrn_reflns_theta_max         65.285
_diffrn_reflns_theta_min         2.926
_exptl_absorpt_coefficient_mu    2.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.186
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.515
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.515
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1582
_refine_ls_shift/su_max          6.656
_refine_ls_shift/su_mean         0.173
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5024
_refine_ls_wR_factor_ref         0.5178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7315
_reflns_number_total             8773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh01679a2.cif
_cod_data_source_block           593
_cod_depositor_comments
;
Adding full bibliography for 1560127--1560128.cif.

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C66 H41 Cl O2 S4'
_cod_original_formula_weight         1029.68
_cod_original_formula_moiety         '2(C30 H18 O S2), C6 H5 CL'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2565.7(11)
_cod_database_code               1560127
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              46396