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_1568815
_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         'C20 H14 S2'
_chemical_formula_sum            'C20 H14 S2'
_chemical_formula_weight         318.43
_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     dual
_audit_creation_date             2023-01-09
_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                84.363(3)
_cell_angle_beta                 87.988(4)
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_cell_length_c                   12.2528(5)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8770
_cell_measurement_theta_min      3.6270
_cell_volume                     385.71(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_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     59.00 117.00   0.50    0.40    --   45.48 146.00 148.00  116
  2  \w     89.00 114.00   0.50    1.00    --  102.69 146.00 148.00   50
  3  \w     74.00 175.00   0.50    1.00    --  102.69 125.00 -17.00  202
  4  \w     23.00 117.00   0.50    0.40    --   45.48  77.00 -30.00  188
  5  \w   -105.00 -24.00   0.50    0.40    --  -45.48 146.00 148.00  162
  6  \w    -93.00 -13.00   0.50    0.40    --  -45.48 125.00 -17.00  160
  7  \w   -111.00 -30.00   0.50    1.00    -- -102.69 125.00 -17.00  162
  8  \w    -73.00 -30.00   0.50    1.00    -- -102.69  61.00-150.00   86
  9  \w    -73.00 -30.00   0.50    1.00    -- -102.69  61.00-180.00   86
 10  \w   -177.00 -90.00   0.50    1.00    -- -102.69 -30.00 -60.00  174
 11  \w   -175.00 -86.00   0.50    1.00    -- -102.69 -61.00   0.00  178
 12  \w   -175.00 -83.00   0.50    1.00    -- -102.69 -94.00  30.00  184
 13  \w   -174.00 -90.00   0.50    1.00    -- -102.69 -45.00  90.00  168
 14  \w   -168.00 -59.00   0.50    1.00    -- -102.69-146.00  97.00  218
 15  \w   -117.00 -59.00   0.50    0.40    --  -45.48-146.00  97.00  116
 16  \w     24.00 106.00   0.50    0.40    --   45.48-146.00  97.00  164
 17  \w     30.00 127.00   0.50    1.00    --  102.69-146.00  97.00  194
 18  \w     30.00 105.00   0.50    1.00    --  102.69 -94.00  90.00  150
 19  \w     13.00  93.00   0.50    0.40    --   45.48-125.00 -96.00  160
 20  \w     30.00 111.00   0.50    1.00    --  102.69-125.00 -96.00  162
 21  \w     30.00 103.00   0.50    1.00    --  102.69 -77.00-120.00  146
 22  \w     65.00  94.00   0.50    1.00    --  102.69 -77.00 -90.00   58
 23  \w     30.00  69.00   0.50    1.00    --  102.69 -61.00-120.00   78
 24  \w    -29.00  24.00   0.50    0.40    --   45.48 -19.00-120.00  106
 25  \w    -29.00  24.00   0.50    0.40    --   45.48 -19.00   0.00  106
 26  \w     30.00  56.00   0.50    1.00    --  102.69 -61.00  90.00   52
 27  \w     30.00 103.00   0.50    1.00    --  102.69 -77.00  60.00  146
;
_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      0.1483740000
_diffrn_orient_matrix_UB_12      -0.1439896000
_diffrn_orient_matrix_UB_13      -0.0682813000
_diffrn_orient_matrix_UB_21      0.1145648000
_diffrn_orient_matrix_UB_22      -0.1079724000
_diffrn_orient_matrix_UB_23      0.1059109000
_diffrn_orient_matrix_UB_31      -0.3367123000
_diffrn_orient_matrix_UB_32      -0.0789171000
_diffrn_orient_matrix_UB_33      0.0096769000
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4800
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.779
_diffrn_reflns_theta_min         3.626
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale pink orange'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0674P)^2^+0.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1395
_reflns_number_total             1496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-81_auto
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568815
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H16 S2'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C11(H11)
1.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              28446
_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 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.787