Substitution pattern controlled charge transport in BN-embedded aromatics-based single molecule junctions.
Wang, Rui; Song, Kai; Wei, Caiyun; Hong, Wenjing; Zang, Yaping; Qu, Dahui; Li, Hongxiang; Physical chemistry chemical physics : PCCP 24 (2022) 2227–2233; doi:10.1039/d1cp04671c

data_7244107
_publ_section_title
;
 Substitution pattern controlled charge transport in BN-embedded
 aromatics-based single molecule junctions.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2227
_journal_page_last               2233
_journal_paper_doi               10.1039/d1cp04671c
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C34 H24 B N S3'
_chemical_formula_sum            'C34 H24 B N S3'
_chemical_formula_weight         553.53
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.437(2)
_cell_angle_beta                 86.185(2)
_cell_angle_gamma                69.035(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1902(3)
_cell_length_b                   10.2138(3)
_cell_length_c                   28.5888(8)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.875
_cell_measurement_theta_min      4.034
_cell_volume                     2772.38(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36406
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.946
_diffrn_reflns_theta_min         2.695
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0813 after correction. The Ratio of minimum to maximum transmission is 0.6710. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 3656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.479(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         15955
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.6469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.515
_reflns_Friedel_fraction_full    0.524
_reflns_Friedel_fraction_max     0.513
_reflns_number_gt                13197
_reflns_number_total             15955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp04671c2.cif
_cod_data_source_block           mj20569_0m
_cod_depositor_comments          'Adding full bibliography for 7244107.cif.'
_cod_database_code               7244107
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30),
  C33(H33), C34(H34), C39(H39), C44(H44), C45(H45), C48(H48), C49(H49),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C63(H63), C64(H64), C67(H67), C68(H68), N3(H3), C73(H73), C78(H78), C79(H79),
 C82(H82), C83(H83), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C97(H97), C98(H98), C101(H101), C102(H102), N4(H4),
 C107(H107), C112(H112), C113(H113), C116(H116), C117(H117), C119(H119),
 C120(H120), C121(H121), C122(H122), C123(H123), C124(H124), C126(H126),
 C127(H127), C131(H131), C132(H132), C135(H135), C136(H136)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C66(H66A,H66B,
 H66C), C81(H81A,H81B,H81C), C100(H10A,H10B,H10C), C115(H11A,H11B,H11C),
 C134(H13D,H13E,H13F)
;
_shelx_res_checksum              80496
_olex2_submission_special_instructions 'No special instructions were received'