Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.; Chemical science 9 (2018) 6988–6996; doi:10.1039/c8sc02337a

data_1549726
_publ_section_title
;
 Electric-field induced bistability in single-molecule conductance
 measurements for boron coordinated curcuminoid compounds.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              6988
_journal_page_last               6996
_journal_paper_doi               10.1039/c8sc02337a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C27 H35 Cl Cu N2 O6 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C29 H39 Cl5 Cu N2 O6 S2'
_chemical_formula_weight         816.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.765(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   45.506(3)
_cell_measurement_reflns_used    6218
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.53
_cell_volume                     3667.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            31666
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.607
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_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0870P)^2^+8.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6549
_reflns_number_total             8422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02337a2.cif
_cod_data_source_block           1539AE051_0m_a
_cod_depositor_comments
'Adding full bibliography for 1549726--1549727.cif.'
_cod_database_code               1549726
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              56339