Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J.; Nanoscale 15 (2023) 10573–10583; doi:10.1039/d3nr01034a

data_1568816
_publ_section_title
;
 Exploring relationships between chemical structure and molecular
 conductance: from &#x3b1;,&#x3c9;-functionalised oligoynes to molecular
 circuits.
;
_journal_issue                   25
_journal_name_full               Nanoscale
_journal_page_first              10573
_journal_page_last               10583
_journal_paper_doi               10.1039/d3nr01034a
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C22 H14 S2'
_chemical_formula_sum            'C22 H14 S2'
_chemical_formula_weight         342.45
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                75.943(4)
_cell_angle_beta                 84.880(4)
_cell_angle_gamma                83.356(4)
_cell_formula_units_Z            1
_cell_length_a                   4.0524(2)
_cell_length_b                   8.0222(3)
_cell_length_c                   13.5176(7)
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    102(4)
_cell_measurement_theta_max      72.8650
_cell_measurement_theta_min      3.3820
_cell_volume                     422.57(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.944
_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    -79.00  23.00   0.50    0.50    --  -46.07  99.00 -20.00  204
  2  \w    -23.00  80.00   0.50    0.50    --   46.07 -99.00-126.00  206
  3  \w   -174.00 -86.00   0.50    3.00    -- -102.29 -99.00-126.00  176
  4  \w   -106.00 -30.00   0.50    3.00    -- -102.29  99.00 -20.00  152
  5  \w     86.00 174.00   0.50    3.00    --  102.29  99.00 -20.00  176
  6  \w     30.00 106.00   0.50    3.00    --  102.29 -99.00-126.00  152
  7  \w   -118.00 -31.00   0.50    0.50    --  -46.07 -57.00  90.00  174
  8  \w   -119.00 -73.00   0.50    0.50    --  -46.07-125.00  30.00   92
  9  \w    -26.00  29.00   0.50    0.50    --  -46.07  19.00-120.00  110
 10  \w    -28.00  26.00   0.50    0.50    --   46.07 -19.00-150.00  108
 11  \w     13.00  94.00   0.50    0.50    --   46.07-125.00-180.00  162
 12  \w   -108.00 -33.00   0.50    3.00    -- -102.29 125.00  30.00  150
 13  \w   -102.00 -76.00   0.50    3.00    -- -102.29 125.00 120.00   52
 14  \w   -166.00-130.00   0.50    3.00    -- -102.29 -62.00 112.26   72
 15  \w    -69.00 -33.00   0.50    3.00    -- -102.29  61.00  60.00   72
 16  \w   -126.00 -60.00   0.50    3.00    -- -102.29 145.00-141.42  132
 17  \w    -69.00 -30.00   0.50    3.00    -- -102.29  61.00-120.00   78
 18  \w   -145.00 -84.00   0.50    3.00    -- -102.29 -77.00 -30.00  122
 19  \w     30.00  78.00   0.50    3.00    --  102.29-125.00   0.00   96
 20  \w     40.00  71.00   0.50    3.00    --  102.29 -61.00-120.00   62
 21  \w     78.00 103.00   0.50    3.00    --  102.29 -94.00-180.00   50
 22  \w     31.00  80.00   0.50    3.00    --  102.29-125.00-150.00   98
 23  \w     30.00  72.00   0.50    3.00    --  102.29 -94.00 120.00   84
 24  \w    100.00 174.00   0.50    3.00    --  102.29  45.00 120.00  148
 25  \w     37.00 101.00   0.50    3.00    --  102.29 -77.00 -30.00  128
 26  \w     89.00 175.00   0.50    3.00    --  102.29  15.00 -90.00  172
 27  \w     32.00  60.00   0.50    3.00    --  102.29 -61.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.3622716000
_diffrn_orient_matrix_UB_12      -0.0395076000
_diffrn_orient_matrix_UB_13      0.0313468000
_diffrn_orient_matrix_UB_21      0.1146050000
_diffrn_orient_matrix_UB_22      -0.0274366000
_diffrn_orient_matrix_UB_23      -0.1071546000
_diffrn_orient_matrix_UB_31      0.0519826000
_diffrn_orient_matrix_UB_32      0.1930067000
_diffrn_orient_matrix_UB_33      -0.0373343000
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4532
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.480
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1511
_reflns_number_total             1637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-51
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568816
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S2'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H6), C14(H7), C12(H9), C11(H10)
2.b Idealised Me refined as rotating group:
 C16(H11A,H11B,H11C)
;
_shelx_res_checksum              60181
_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.757