Enhancing thermoelectric performance of single-walled carbon nanotube/reduced graphene oxide composites with small organic molecules as a novel additive
Jang, Jae Gyu; Kim, Tae-hoon; Kim, Sung Hyun; Hong, Jong-In; New Journal of Chemistry 47 (2023) 21692–21699; doi:10.1039/D3NJ03568A

data_7062857
_publ_section_title
;
 Enhancing thermoelectric performance of single-walled carbon
 nanotube/reduced graphene oxide composites with small organic molecules
 as a novel additive
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21692
_journal_page_last               21699
_journal_paper_doi               10.1039/D3NJ03568A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C70 H78 N4 S3'
_chemical_formula_sum            'C70 H78 N4 S3'
_chemical_formula_weight         1071.54
_chemical_name_common
2,2'-(3,3''-dihexyl-[2,2':5',2''-terthiophene]-5,5''-diyl)bis(1-octyl-1H-phenanthro[9,10-d]imidazole
_chemical_name_systematic
2,2'-(3,3''-dihexyl-[2,2':5',2''-terthiophene]-5,5''-diyl)bis(1-octyl-1H-phenanthro[9,10-d]imidazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-06 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5231(13)
_cell_length_b                   18.8440(5)
_cell_length_c                   12.4455(3)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    292.9(8)
_cell_measurement_theta_max      73.8220
_cell_measurement_theta_min      4.5890
_cell_volume                     5985.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -116.00 -19.00   1.00    9.30    --  -41.82 -38.00 150.00   97
  2  \w    -24.00  69.00   1.00    9.30    --   41.82 -57.00 -30.00   93
  3  \w    108.00 171.00   1.00   37.21    --  105.87 125.00   0.00   63
  4  \w     28.00  83.00   1.00   37.21    --  105.87 -94.00   0.00   55
  5  \w     95.00 166.00   1.00   37.21    --  105.87 125.00 -30.00   71
  6  \w     80.00 169.00   1.00   37.21    --  105.87  45.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381802000
_diffrn_orient_matrix_UB_12      0.0275659000
_diffrn_orient_matrix_UB_13      -0.0862429000
_diffrn_orient_matrix_UB_21      -0.0421069000
_diffrn_orient_matrix_UB_22      -0.0116526000
_diffrn_orient_matrix_UB_23      -0.0869183000
_diffrn_orient_matrix_UB_31      -0.0203996000
_diffrn_orient_matrix_UB_32      0.0760436000
_diffrn_orient_matrix_UB_33      0.0179732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       needle
_exptl_crystal_F_000             2296
_exptl_crystal_recrystallization_method 'slow vaporization'
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0522P)^2^+2.0641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03568a2.cif
_cod_data_source_block           exp_932
_cod_depositor_comments          'Adding full bibliography for 7062857.cif.'
_cod_database_code               7062857
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C70H80N4S3
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Others
 Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C30)=Sof(H30A)=Sof(H30B)=1-FVAR(2)
 Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(2)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(4)
 Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(4)
 Sof(C33)=Sof(H33A)=Sof(H33B)=1-FVAR(5)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=FVAR(5)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C30(H30A,H30B), C30A(H30C,H30D),
 C31(H31A,H31B), C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,
 H33B), C33A(H33C,H33D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C25(H25), C29(H29), C34(H34A)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_shelx_res_checksum              58754
_olex2_date_sample_data_collection 2017-09-07
_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 2.249
_oxdiff_exptl_absorpt_empirical_full_min 0.622