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_1568820
_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         'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
_chemical_formula_weight         199.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-20
_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                 103.1140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2725(2)
_cell_length_b                   5.97010(10)
_cell_length_c                   23.8665(3)
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.0800
_cell_measurement_theta_min      3.7830
_cell_volume                     2258.13(6)
_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 0.969
_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    -42.00  27.00   0.50    0.15    --  -46.32  37.00  76.00  138
  2  \w   -119.00 -34.00   0.50    0.15    --  -46.32 -37.00 -79.00  170
  3  \w    -27.00  42.00   0.50    0.15    --   46.32 -37.00 -79.00  138
  4  \w     34.00 120.00   0.50    0.15    --   46.32  37.00  76.00  172
  5  \w   -175.00 -90.00   0.50    0.80    -- -102.29 -37.00 -79.00  170
  6  \w    -26.00  29.00   0.50    0.15    --  -46.32  19.00-120.00  110
  7  \w    -28.00  26.00   0.50    0.15    --   46.32 -19.00 120.00  108
  8  \w   -105.00 -30.00   0.50    0.80    -- -102.29  77.00 -60.00  150
  9  \w    -71.00 -30.00   0.50    0.80    -- -102.29  61.00-150.00   82
 10  \w   -105.00 -30.00   0.50    0.80    -- -102.29  77.00-120.00  150
 11  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00  60.00   82
 12  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00 120.00   82
 13  \w     30.00 105.00   0.50    0.80    --  102.29 -94.00  30.00  150
 14  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00 -60.00   82
 15  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00   0.00   82
 16  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00 -30.00   82
 17  \w     30.00 105.00   0.50    0.80    --  102.29 -77.00 -60.00  150
 18  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00  30.00   82
 19  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00 150.00   82
 20  \w     30.00  71.00   0.50    0.80    --  102.29 -61.00  90.00   82
 21  \w     90.00 176.00   0.50    0.80    --  102.29  37.00  76.00  172
 22  \w     32.00 118.00   0.50    0.15    --   46.32  57.00 120.00  172
 23  \w     24.00 112.00   0.50    0.15    --   46.32  77.00-120.00  176
 24  \w     32.00 118.00   0.50    0.15    --   46.32  57.00-180.00  172
 25  \w   -149.00-122.00   0.50    0.80    -- -102.29 -85.00 112.00   54
 26  \w     27.00  61.00   0.50    0.15    --   46.32 -57.00 150.00   68
 27  \w   -120.00 -94.00   0.50    0.80    -- -102.29 141.00 -97.28   52
 28  \w   -166.00-111.00   0.50    0.80    -- -102.29 -61.00   0.00  110
 29  \w    -76.00 -39.00   0.50    0.80    -- -102.29 125.00  90.00   74
 30  \w    -71.00 -46.00   0.50    0.80    -- -102.29  61.00 -60.00   50
 31  \w   -107.00 -96.50   0.50    0.80    -- -102.29 -85.00 112.00   21
;
_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      -0.0301984000
_diffrn_orient_matrix_UB_12      -0.1201844000
_diffrn_orient_matrix_UB_13      -0.0581725000
_diffrn_orient_matrix_UB_21      -0.0912452000
_diffrn_orient_matrix_UB_22      0.0034900000
_diffrn_orient_matrix_UB_23      0.0081310000
_diffrn_orient_matrix_UB_31      -0.0144862000
_diffrn_orient_matrix_UB_32      0.2283072000
_diffrn_orient_matrix_UB_33      -0.0307117000
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.288
_diffrn_reflns_theta_min         3.803
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.336
_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 intense colourless'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0454P)^2^+1.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             2276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-45
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568820
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              54140
_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 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.572