Hydrogen-bond-induced quantum interference in single-molecule junctions of regioisomers
Ge, Lingbing; Hou, Songjun; Chen, Yaorong; Wu, Qingqing; Long, Lanxin; Yang, Xingzhou; Ji, Yu; Lin, Luchun; Xue, Guodong; Liu, Junyang; Liu, Xiaodong; Lambert, Colin J.; Hong, Wenjing; Zheng, Yonghao; Chemical Science 13 (2022) 9552–9559; doi:10.1039/D2SC03229E

data_1567422
_publ_section_title
;
 Hydrogen-bond-induced quantum interference in single-molecule junctions
 of regioisomers
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9552
_journal_page_last               9559
_journal_paper_doi               10.1039/D2SC03229E
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C32 H24 N2 O2 S2'
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_space_group_name_Hall           '-P 2ac 2ab'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
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_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_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^)+(0.0668P)^2^+5.6444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1837
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_reflns_number_gt                3646
_reflns_number_total             6608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03229e2.cif
_cod_data_source_block           Pbca_a
_cod_depositor_comments
'Adding full bibliography for 1567422--1567423.cif.'
_cod_original_cell_volume        5237(3)
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_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              54016