Single-Molecule Conductance of Viologen-Cucurbit[8]uril Host-Guest Complexes.
Zhang, Wei; Gan, Shiyu; Vezzoli, Andrea; Davidson, Ross J.; Milan, David C.; Luzyanin, Konstantin V.; Higgins, Simon J.; Nichols, Richard J.; Beeby, Andrew; Low, Paul J.; Li, Buyi; Niu, Li; ACS nano 10 (2016) 5212–5220; doi:10.1021/acsnano.6b00786

data_4516817
_publ_section_title
;
 Single-Molecule Conductance of Viologen-Cucurbit[8]uril Host-Guest
 Complexes.
;
_journal_issue                   5
_journal_name_full               'ACS nano'
_journal_page_first              5212
_journal_page_last               5220
_journal_paper_doi               10.1021/acsnano.6b00786
_journal_volume                  10
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(Cl), C24 H22 N2 S2, 0.75(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C24.75 H29 Cl2 N2 O2.75 S2'
_chemical_formula_weight         533.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.612(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7704(5)
_cell_length_b                   16.1957(10)
_cell_length_c                   10.2976(6)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.52
_cell_volume                     1295.85(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25362
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'IMuS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0388 after correction.
The Ratio of minimum to maximum transmission is 0.9667.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                5801
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn6b00786_si_002.cif
_cod_data_source_block           3_15srv170
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4516817
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All H(H,H,H) groups, All C(H,H,H) groups, All O(H) groups, All O(H,H,H,H)
  groups
2. Restrained distances
 H3WA-O3W = O3W-H3WB
 0.9 with sigma of 0.02
 H1WA-O1W = O1W-H1WB
 0.9 with sigma of 0.02
 H2WB-O2W = O2W-H2WA
 0.9 with sigma of 0.02
 H4WB-O4W = O4W-H4WA
 0.9 with sigma of 0.02
 H1WA-H1WB
 1.465 with sigma of 0.04
 H3WA-H3WB
 1.465 with sigma of 0.04
 H2WB-H2WA
 1.465 with sigma of 0.04
 H4WB-H4WA
 1.465 with sigma of 0.04
 O1S-C1S \\sim O2S-C2S
 with sigma of 0.005
3. Others
 Fixed Sof: H1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) O2S(0.25) H2S(0.25)
 C2S(0.25) H2SA(0.25) H2SB(0.25) H2SC(0.25)
4.a Riding coordinates:
 C2S(H2SA,H2SB,H2SC)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C1S(H1SA,H1SB,H1SC)
4.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S)
;