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_1568823
_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         'C17 H13 N S'
_chemical_formula_sum            'C17 H13 N S'
_chemical_formula_weight         263.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.17990(10)
_cell_length_b                   6.90650(10)
_cell_length_c                   20.6965(2)
_cell_measurement_reflns_used    11131
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.9080
_cell_measurement_theta_min      6.7270
_cell_volume                     1312.18(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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     99.00 173.00   0.50    0.05    --  102.37  45.00-150.00  148
  2  \w     86.00 175.00   0.50    0.05    --  102.37  61.00 -90.00  178
  3  \w    140.00 173.00   0.50    0.05    --  102.37  45.00 120.00   66
  4  \w     91.00 130.00   0.50    0.05    --  102.37  45.00 120.00   78
  5  \w    -28.00  24.00   0.50    0.05    --   45.98 -19.00 120.00  104
  6  \w     17.00  97.00   0.50    0.05    --   45.98-132.00 127.00  160
  7  \w     20.00 101.00   0.50    0.05    --   45.98-138.00 -49.00  162
  8  \w     30.00 121.00   0.50    0.05    --  102.37-138.00 -49.00  182
  9  \w     30.00 111.00   0.50    0.05    --  102.37-125.00   0.00  162
 10  \w     30.00 105.00   0.50    0.05    --  102.37 -94.00 -30.00  150
 11  \w     30.00 117.00   0.50    0.05    --  102.37-132.00 127.00  174
 12  \w     51.00 105.00   0.50    0.05    --  102.37 -94.00 150.00  108
 13  \w     68.00 102.00   0.50    0.05    --  102.37 -94.00 120.00   68
 14  \w    -28.00  24.00   0.50    0.05    --   45.98 -19.00 -90.00  104
 15  \w    -28.00  24.00   0.50    0.05    --   45.98 -19.00-180.00  104
 16  \w     31.00  68.00   0.50    0.05    --  102.37 -61.00 -90.00   74
 17  \w     31.00  69.00   0.50    0.05    --  102.37 -61.00 -60.00   76
 18  \w     31.00  64.00   0.50    0.05    --  102.37 -61.00  90.00   66
 19  \w     30.00  69.00   0.50    0.05    --  102.37 -61.00 120.00   78
 20  \w     69.00 175.00   0.50    0.05    --  102.37 132.00-162.00  212
 21  \w     95.00 120.00   0.50    0.05    --  102.37 138.00  13.00   50
 22  \w     65.00 119.00   0.50    0.05    --   45.98 138.00  13.00  108
 23  \w    -28.00  30.00   0.50    0.05    --  -45.98  19.00   0.00  116
 24  \w    -73.00 -30.00   0.50    0.05    -- -102.37  61.00-120.00   86
 25  \w    -73.00 -30.00   0.50    0.05    -- -102.37  61.00-150.00   86
 26  \w   -107.00 -30.00   0.50    0.05    -- -102.37  77.00  30.00  154
 27  \w   -107.00 -30.00   0.50    0.05    -- -102.37 105.00  86.76  154
 28  \w   -121.00 -30.00   0.50    0.05    -- -102.37 138.00  13.00  182
 29  \w   -101.00 -20.00   0.50    0.05    --  -45.98 138.00  13.00  162
 30  \w    -97.00 -17.00   0.50    0.05    --  -45.98 132.00-162.00  160
 31  \w   -117.00 -30.00   0.50    0.05    -- -102.37 132.00-162.00  174
 32  \w   -177.00 -89.00   0.50    0.05    -- -102.37 -15.00 -60.00  176
 33  \w   -175.00 -87.00   0.50    0.05    -- -102.37 -59.00  32.47  176
 34  \w   -118.00 -65.00   0.50    0.05    --  -45.98-138.00 -49.00  106
 35  \w   -118.00 -73.00   0.50    0.05    --  -45.98-125.00-180.00   90
 36  \w   -175.00 -83.00   0.50    0.05    -- -102.37 -94.00-120.00  184
 37  \w   -118.00 -23.00   0.50    0.05    --  -45.98 -77.00  60.00  190
 38  \w   -118.00 -69.00   0.50    0.05    --  -45.98-132.00 127.00   98
 39  \w   -175.00 -69.00   0.50    0.05    -- -102.37-132.00 127.00  212
;
_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      -0.0288330000
_diffrn_orient_matrix_UB_12      0.0190419000
_diffrn_orient_matrix_UB_13      -0.2123017000
_diffrn_orient_matrix_UB_21      -0.0794560000
_diffrn_orient_matrix_UB_22      0.0614273000
_diffrn_orient_matrix_UB_23      0.0685926000
_diffrn_orient_matrix_UB_31      0.1449101000
_diffrn_orient_matrix_UB_32      0.0374691000
_diffrn_orient_matrix_UB_33      -0.0046460000
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22761
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.030
_diffrn_reflns_theta_min         4.272
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
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 dark orange'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0558P)^2^+0.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                2528
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           pjl596_auto
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568823
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'S1 N1 C20 H10'
_chemical_oxdiff_usercomment     'Jarred for Low'
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.609
_olex2_refinement_description
;
;
_shelx_res_checksum              59344
_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.825