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_1568817
_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         '0.5(C28 H28 O2 S2)'
_chemical_formula_sum            'C14 H14 O S'
_chemical_formula_weight         230.31
_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             2023-01-12
_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                94.6200(10)
_cell_angle_beta                 98.4700(10)
_cell_angle_gamma                110.8710(10)
_cell_formula_units_Z            4
_cell_length_a                   7.39700(10)
_cell_length_b                   9.82200(10)
_cell_length_c                   18.7581(3)
_cell_measurement_reflns_used    16859
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.9370
_cell_measurement_theta_min      4.8010
_cell_volume                     1246.41(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 0.999
_diffrn_measured_fraction_theta_max 0.973
_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     24.00 118.00   0.50    0.10    --   46.32  77.00-120.00  188
  2  \w     89.00 177.00   0.50    0.20    --  102.29  15.00-120.00  176
  3  \w     24.00 118.00   0.50    0.10    --   46.32  77.00  60.00  188
  4  \w     90.00 174.00   0.50    0.20    --  102.29  45.00 150.00  168
  5  \w     24.00  70.00   0.50    0.10    --   46.32  77.00 150.00   92
  6  \w    -69.00  26.00   0.50    0.10    --  -46.32  77.00 -60.00  190
  7  \w    -43.00  27.00   0.50    0.10    --  -46.32  38.00 -90.00  140
  8  \w    -43.00  27.00   0.50    0.10    --  -46.32  38.00   0.00  140
  9  \w     83.00 174.00   0.50    0.20    --  102.29 107.00   1.00  182
 10  \w     30.00 105.00   0.50    0.20    --  102.29 -77.00 -90.00  150
 11  \w     30.00  71.00   0.50    0.20    --  102.29 -61.00-120.00   82
 12  \w    -28.00  26.00   0.50    0.10    --   46.32 -19.00-180.00  108
 13  \w    -28.00  26.00   0.50    0.10    --   46.32 -19.00 120.00  108
 14  \w     30.00  71.00   0.50    0.20    --  102.29 -61.00 150.00   82
 15  \w     30.00  71.00   0.50    0.20    --  102.29 -61.00  30.00   82
 16  \w     30.00 111.00   0.50    0.20    --  102.29-125.00 120.00  162
 17  \w     30.00 108.00   0.50    0.20    --  102.29-106.00 141.33  156
 18  \w     -1.00  84.00   0.50    0.10    --   46.32-107.00 -96.00  170
 19  \w     30.00 111.00   0.50    0.20    --  102.29-125.00-150.00  162
 20  \w     30.00 105.00   0.50    0.20    --  102.29 -94.00-180.00  150
 21  \w     30.00 105.00   0.50    0.20    --  102.29 -94.00-120.00  150
 22  \w     30.00 107.00   0.50    0.20    --  102.29-107.00 -96.00  154
 23  \w     30.00 105.00   0.50    0.20    --  102.29 -94.00 -60.00  150
 24  \w     30.00 105.00   0.50    0.20    --  102.29 -94.00   0.00  150
 25  \w     30.00 105.00   0.50    0.20    --  102.29 -94.00  90.00  150
 26  \w   -111.00 -30.00   0.50    0.20    -- -102.29 125.00-150.00  162
 27  \w    -84.00   1.00   0.50    0.10    --  -46.32 107.00   1.00  170
 28  \w   -109.00 -30.00   0.50    0.20    -- -102.29 115.00  54.96  158
 29  \w   -107.00 -30.00   0.50    0.20    -- -102.29 107.00   1.00  154
 30  \w    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  30.00   82
 31  \w    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  90.00   82
 32  \w    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  60.00   82
 33  \w   -176.00 -90.00   0.50    0.20    -- -102.29 -30.00 150.00  172
 34  \w   -174.00 -89.00   0.50    0.20    -- -102.29 -49.00 -27.93  170
 35  \w   -174.00 -90.00   0.50    0.20    -- -102.29 -45.00 -60.00  168
 36  \w   -174.00 -89.00   0.50    0.20    -- -102.29 -51.00-167.52  170
 37  \w   -174.00 -83.00   0.50    0.20    -- -102.29-107.00 -96.00  182
 38  \w   -118.00 -73.00   0.50    0.10    --  -46.32-125.00   0.00   90
;
_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      0.1945700000
_diffrn_orient_matrix_UB_12      0.0790147000
_diffrn_orient_matrix_UB_13      0.0549122000
_diffrn_orient_matrix_UB_21      0.1168528000
_diffrn_orient_matrix_UB_22      -0.0125320000
_diffrn_orient_matrix_UB_23      -0.0600918000
_diffrn_orient_matrix_UB_31      0.0031278000
_diffrn_orient_matrix_UB_32      0.1495785000
_diffrn_orient_matrix_UB_33      -0.0203467000
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.366
_diffrn_reflns_theta_min         4.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83302
_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            'clear intense yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0434P)^2^+0.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4744
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-42
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568817
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S1'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_olex2_refinement_description
;
1. Restrained distances
 O101-H101 = O101-H10A = O1-H1A = O1-H1B
 0.95 with sigma of 0.002
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H101(0.5) H10A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C11(H11), C115(H115), C114(H114), C112(H112),
 C111(H111)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C116(H11A,H11B,
 H11C), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F)
;
_shelx_res_checksum              58038
_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.841