Enhanced charge transport via d(δ)-p(π) conjugation in Mo<sub>2</sub>-integrated single-molecule junctions.
Meng, Miao; Tang, Zheng; Mallick, Suman; Luo, Ming Hui; Tan, Zhibing; Liu, Jun-Yang; Shi, Jia; Yang, Yang; Liu, Chun Y.; Hong, Wenjing; Nanoscale 12 (2020) 10320–10327; doi:10.1039/d0nr00195c

data_1557784
_publ_section_title
;
 Enhanced charge transport via d(\d)-p(\p) conjugation in
 Mo<sub>2</sub>-integrated single-molecule junctions.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              10320
_journal_page_last               10327
_journal_paper_doi               10.1039/d0nr00195c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '2(C21 H19 Mo N3 O4)'
_chemical_formula_sum            'C42 H38 Mo2 N6 O8'
_chemical_formula_weight         946.66
_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   geom
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-12-04 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                76.922(9)
_cell_angle_beta                 89.914(8)
_cell_angle_gamma                69.182(11)
_cell_formula_units_Z            2
_cell_length_a                   12.1607(14)
_cell_length_b                   12.8866(16)
_cell_length_c                   13.6260(12)
_cell_measurement_reflns_used    3274
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3000
_cell_measurement_theta_min      4.9170
_cell_volume                     1936.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_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     64.00  89.00   0.50   20.00    --    0.00  38.00  60.00   50
  2  \w     23.00  89.00   0.50   20.00    --    0.00  77.00-180.00  132
  3  \w    -16.00  11.00   0.50   20.00    --    0.00  57.00  60.00   54
  4  \w    -17.00   8.00   0.50   20.00    --    0.00  38.00  60.00   50
  5  \w    -87.00 -31.00   0.50   20.00    --    0.00 -38.00-180.00  112
  6  \w    -27.00   8.00   0.50   20.00    --    0.00  77.00-180.00   70
  7  \w     54.00  81.00   0.50   20.00    --    0.00  57.00  60.00   54
  8  \w    -85.00 -15.00   0.50   20.00    --    0.00 -38.00  90.00  140
  9  \w     69.00 112.00   0.50   60.00    --   95.20 -30.00 -90.00   86
 10  \w     35.00 115.00   0.50   60.00    --   95.20 -45.00 -60.00  160
 11  \w     83.00 127.00   0.50   60.00    --   95.20 -82.00 -90.00   88
 12  \w     55.00 127.00   0.50   60.00    --   95.20 -82.00  60.00  144
 13  \w     82.00 120.00   0.50   60.00    --   95.20  77.00 150.00   76
 14  \w      7.00 117.00   0.50   60.00    --   95.20 -61.00-150.00  220
 15  \w     16.00  43.00   0.50   60.00    --   95.20 -82.00 -90.00   54
 16  \w     37.00 118.00   0.50   60.00    --   95.20 -61.00  60.00  162
 17  \w      7.00  40.00   0.50   60.00    --   95.20 -82.00  60.00   66
 18  \w     58.00 103.00   0.50   60.00    --   95.20 -82.00   0.00   90
 19  \w     77.00 184.00   0.50   60.00    --   95.20  45.00-150.00  214
 20  \w      7.00 112.00   0.50   60.00    --   95.20 -15.00-120.00  210
 21  \w     14.00 126.00   0.50   60.00    --   95.20 -82.00-150.00  224
 22  \w     84.00 109.00   0.50   60.00    --   95.20 -82.00 120.00   50
 23  \w     22.00  57.00   0.50   60.00    --   95.20 -82.00 150.00   70
 24  \w     97.00 185.00   0.50   60.00    --   95.20   0.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631677000
_diffrn_orient_matrix_UB_12      -0.0860502000
_diffrn_orient_matrix_UB_13      0.0105708000
_diffrn_orient_matrix_UB_21      -0.0897588000
_diffrn_orient_matrix_UB_22      0.0804987000
_diffrn_orient_matrix_UB_23      -0.0891975000
_diffrn_orient_matrix_UB_31      0.0803809000
_diffrn_orient_matrix_UB_32      -0.0590438000
_diffrn_orient_matrix_UB_33      -0.0742055000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19483
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.234
_diffrn_reflns_theta_min         3.342
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.169
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1007
_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^)+(0.1160P)^2^+18.1775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4478
_reflns_number_total             7559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00195c2.cif
_cod_data_source_block           Mo2_NA
_cod_depositor_comments
'Adding full bibliography for 1557783--1557784.cif.'
_cod_original_cell_volume        1936.9(4)
_cod_database_code               1557784
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C40(H40), C42(H42), C43(H43), C45(H45),
 C46(H46), C50(H50)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C)
;
_shelx_res_checksum              69412
_shelx_shelxl_version_number     2014/7
_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.739