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_1568819
_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         'C28 H22 S2'
_chemical_formula_sum            'C28 H22 S2'
_chemical_formula_weight         422.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 100.137(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3018(3)
_cell_length_b                   8.2369(3)
_cell_length_c                   19.0284(7)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    111(16)
_cell_measurement_theta_max      74.7650
_cell_measurement_theta_min      4.7010
_cell_volume                     1126.58(8)
_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      111(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.932
_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   -118.00 -33.00   0.50    1.50    --  -46.23 -47.00  12.00  170
  2  \w    -55.00  26.00   0.50    1.50    --  -46.23  47.00 160.00  162
  3  \w     33.00 118.00   0.50    1.50    --   46.23  47.00 160.00  170
  4  \w    -25.00  51.00   0.50    1.50    --   46.23 -47.00  12.00  152
  5  \w   -176.00 -91.00   0.50    8.00    -- -103.63 -47.00  12.00  170
  6  \w     91.00 176.00   0.50    8.00    --  103.63  47.00 160.00  170
  7  \w   -118.00 -73.00   0.50    1.50    --  -46.23-125.00 120.00   90
  8  \w    -27.00  26.00   0.50    1.50    --  -46.23  19.00-120.00  106
  9  \w   -118.00 -82.00   0.50    1.50    --  -46.23-125.00 150.00   72
 10  \w    -67.00 -41.00   0.50    8.00    -- -103.63  61.00 -30.00   52
 11  \w   -122.00 -84.00   0.50    8.00    -- -103.63 -77.00 120.00   76
 12  \w    -82.00 -52.00   0.50    8.00    -- -103.63  77.00  60.00   60
 13  \w    -73.00 -32.00   0.50    8.00    -- -103.63  61.00   0.00   82
 14  \w   -175.00-128.00   0.50    8.00    -- -103.63 -77.00 120.00   94
 15  \w    -72.00 -32.00   0.50    8.00    -- -103.63  61.00-180.00   80
 16  \w     31.00  68.00   0.50    8.00    --  103.63 -61.00   0.00   74
 17  \w     51.00  94.00   0.50    8.00    --  103.63 -94.00 120.00   86
 18  \w     89.00 174.00   0.50    8.00    --  103.63  61.00-120.00  170
 19  \w     32.00  58.00   0.50    8.00    --  103.63 -61.00-120.00   52
 20  \w     80.00 107.00   0.50    8.00    --  103.63-125.00-120.00   54
 21  \w     31.00  74.00   0.50    8.00    --  103.63-125.00-120.00   86
 22  \w     34.00  69.00   0.50    8.00    --  103.63 -61.00  30.00   70
;
_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      0.0138859000
_diffrn_orient_matrix_UB_12      -0.0043812000
_diffrn_orient_matrix_UB_13      0.0817092000
_diffrn_orient_matrix_UB_21      0.1735689000
_diffrn_orient_matrix_UB_22      -0.1089389000
_diffrn_orient_matrix_UB_23      0.0063797000
_diffrn_orient_matrix_UB_31      0.1249914000
_diffrn_orient_matrix_UB_32      0.1519539000
_diffrn_orient_matrix_UB_33      0.0069733000
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8490
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.033
_diffrn_reflns_theta_min         4.722
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_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 yellow'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1034P)^2^+2.0295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.1995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2024
_reflns_number_total             2195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-64
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568819
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H10 S2'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.705
_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. Restrained distances
 S1-C13 \\sim S1A-C13
 with sigma of 0.02
 C19A-C17A \\sim C19-C17
 with sigma of 0.02
 S1-C16 \\sim S1A-C16A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C16A-C17A \\sim C16-C17
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 S1A-C16A \\sim S1-C16
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C19-C16 \\sim C19A-C16A
 with sigma of 0.04
 S1-C17 \\sim S1A-C17A
 with sigma of 0.04
 C14-C17 \\sim C14-C17A
 with sigma of 0.02
 S1A-C13 \\sim S1-C13
 with sigma of 0.02
 C14-C18 \\sim C14-C18A
 with sigma of 0.04
 C18A-C17A \\sim C18-C17
 with sigma of 0.02
 C14-C19 \\sim C14-C19A
 with sigma of 0.04
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C13-C16 \\sim C13-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C19)
Uanis(C16A) = Uanis(C16)
Uanis(S1A) = Uanis(S1)
Uanis(C17A) = Uanis(C17)
Uanis(C18A) = Uanis(C18)
4. Others
 Sof(S1A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(S1)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16A(H16C,H16D)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C12(H12)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C18A(H18D,
 H18E,H18F)
;
_shelx_res_checksum              72031
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.835