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_1568821
_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 H12 N2'
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
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;
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
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_cell_angle_gamma                90
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_cell_length_c                   38.6997(9)
_cell_measurement_reflns_used    5764
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_cell_volume                     2950.54(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
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_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 0.996
_diffrn_measured_fraction_theta_max 0.955
_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     -5.00  22.00   0.50    0.30    --   46.23 -19.00-180.00   54
  2  \w     37.00  68.00   0.50    3.00    --  102.69 -61.00 -90.00   62
  3  \w      4.00  40.00   0.50    0.30    --   46.23 -37.00 150.00   72
  4  \w     31.00  75.00   0.50    3.00    --  102.69 -77.00 150.00   88
  5  \w     41.00  88.00   0.50    3.00    --  102.69 -77.00 120.00   94
  6  \w     22.00 104.00   0.50    0.30    --   46.23-142.00  50.00  164
  7  \w   -114.00 -30.00   0.50    3.00    -- -102.69 128.00 -64.00  168
  8  \w    -66.00 -30.00   0.50    3.00    -- -102.69  61.00  60.00   72
  9  \w     76.00 102.00   0.50    3.00    --  102.69 -94.00-180.00   52
 10  \w   -108.00 -75.00   0.50    0.30    --  -46.23-125.00-180.00   66
 11  \w   -115.00 -73.00   0.50    0.30    --  -46.23-125.00 -90.00   84
 12  \w   -141.00 -90.00   0.50    3.00    -- -102.69 -22.00 -85.00  102
 13  \w   -174.00 -96.00   0.50    3.00    -- -102.69-103.00 116.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
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'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      0.1486331000
_diffrn_orient_matrix_UB_12      0.0392147000
_diffrn_orient_matrix_UB_13      -0.0113745000
_diffrn_orient_matrix_UB_21      -0.0325499000
_diffrn_orient_matrix_UB_22      0.1920061000
_diffrn_orient_matrix_UB_23      0.0005351000
_diffrn_orient_matrix_UB_31      0.0448563000
_diffrn_orient_matrix_UB_32      0.0091252000
_diffrn_orient_matrix_UB_33      0.0381565000
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            11859
_diffrn_reflns_point_group_measured_fraction_full 0.666
_diffrn_reflns_point_group_measured_fraction_max 0.633
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.438
_diffrn_reflns_theta_min         4.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43343
_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 yellow'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0713P)^2^+0.3589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.304
_reflns_Friedel_fraction_full    0.324
_reflns_Friedel_fraction_max     0.300
_reflns_number_gt                3553
_reflns_number_total             3862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-55_auto
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568821
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S2'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.4(10)
 -0.4(10)
;
_shelx_res_checksum              7366
_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 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.557