#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:29:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559032
loop_
_publ_author_name
'Dekkiche, Hervé'
'Gemma, Andrea'
'Tabatabaei, Fatemeh'
'Batsanov, Andrei S.'
'Niehaus, Thomas'
'Gotsmann, Bernd'
'Bryce, Martin R.'
_publ_section_title
;
 Electronic conductance and thermopower of single-molecule junctions of
 oligo(phenyleneethynylene) derivatives.
;
_journal_issue                   36
_journal_name_full               Nanoscale
_journal_page_first              18908
_journal_page_last               18917
_journal_paper_doi               10.1039/d0nr04413j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 S2'
_chemical_formula_sum            'C26 H18 S2'
_chemical_formula_weight         394.52
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-13 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.241(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3046(10)
_cell_length_b                   8.9443(8)
_cell_length_c                   9.1320(7)
_cell_measurement_reflns_used    2573
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.7910
_cell_measurement_theta_min      3.1930
_cell_volume                     994.65(14)
_computing_cell_refinement
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_collection
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_data_reduction
; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h 
   (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   94.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  178.0000  -30.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   58.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -19.0000   90.0000 220

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   58.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  -19.0000    0.0000 220

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   21.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -      -19.7032 -100.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00    9.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -      -19.7032  -77.0000  120.0000 196

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   81.00   0.5000   11.1000
omega____ theta____ kappa____ phi______ frames
    -       20.3282  178.0000   30.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0275130000
_diffrn_orient_matrix_UB_12      -0.0304865000
_diffrn_orient_matrix_UB_13      0.0563699000
_diffrn_orient_matrix_UB_21      -0.0328471000
_diffrn_orient_matrix_UB_22      -0.0443891000
_diffrn_orient_matrix_UB_23      -0.0535333000
_diffrn_orient_matrix_UB_31      0.0394222000
_diffrn_orient_matrix_UB_32      -0.0581451000
_diffrn_orient_matrix_UB_33      0.0113410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995). 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             412
_exptl_crystal_preparation       'single-molecule junction'
_exptl_crystal_recrystallization_method
'slow exchange of methanol into DCM solution'
_exptl_crystal_size_max          0.4856
_exptl_crystal_size_mid          0.2155
_exptl_crystal_size_min          0.0938
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0479
_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/[σ²(Fo²)+(0.0726P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1848
_reflns_number_total             2287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr04413j2.cif
_cod_data_source_block           OPE3-Ph_19s088
_cod_depositor_comments
'Adding full bibliography for 1559032--1559033.cif.'
_cod_database_code               1559032
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.95088(4) 0.50607(6) 0.17067(5) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.83568(17) 0.4170(3) 0.0541(2) 0.0307(5) Uani 1 1 d . . . . .
H1A H 0.799(2) 0.496(3) -0.006(3) 0.046(7) Uiso 1 1 d . . . . .
H1B H 0.8660(19) 0.344(3) -0.012(3) 0.045(7) Uiso 1 1 d . . . . .
C2 C 0.76612(18) 0.3431(2) 0.1609(2) 0.0289(5) Uani 1 1 d . . . . .
H2A H 0.6874(18) 0.329(3) 0.112(2) 0.032(6) Uiso 1 1 d . . . . .
H2B H 0.7971(17) 0.243(3) 0.192(2) 0.036(6) Uiso 1 1 d . . . . .
C3 C 0.77624(15) 0.4402(2) 0.2972(2) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.70718(16) 0.4417(2) 0.4045(2) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.6379(18) 0.384(3) 0.389(2) 0.033(6) Uiso 1 1 d . . . . .
C5 C 0.73210(16) 0.5317(2) 0.5315(2) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.82646(16) 0.6226(2) 0.5459(2) 0.0262(4) Uani 1 1 d . . . . .
H6 H 0.8433(17) 0.686(2) 0.635(2) 0.030(6) Uiso 1 1 d . . . . .
C7 C 0.89563(16) 0.6224(2) 0.4378(2) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.9630(19) 0.684(3) 0.453(3) 0.042(7) Uiso 1 1 d . . . . .
C8 C 0.87069(16) 0.5294(2) 0.3149(2) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.66389(16) 0.5281(2) 0.6477(2) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.61158(17) 0.5211(2) 0.7470(2) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.55339(15) 0.51149(19) 0.8740(2) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.48229(16) 0.3915(2) 0.8889(2) 0.0242(4) Uani 1 1 d . . . . .
H12 H 0.4696(16) 0.315(3) 0.811(2) 0.028(5) Uiso 1 1 d . . . . .
C13 C 0.43003(16) 0.3800(2) 1.0134(2) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.3802(17) 0.301(2) 1.026(2) 0.028(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0469 -1.0021 -0.0108 -0.0013 0.0278 0.0335 -0.0389
1 0 0 0.0469 1.0021 0.0108 0.0013 -0.0278 -0.0335 0.0389
0 -1 0 0.2427 0.0212 -1.0022 0.0023 0.0301 0.0437 0.0591
0 1 0 0.2427 -0.0212 1.0022 -0.0023 -0.0301 -0.0437 -0.0591
-1 0 1 0.0679 -1.0051 -0.0050 1.0006 0.0842 -0.0203 -0.0280
1 0 -1 0.0679 1.0051 0.0050 -1.0006 -0.0842 0.0203 0.0280
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S C1 90.93(9) . . ?
C2 C1 S 105.90(13) . . ?
C3 C2 C1 106.77(17) . . ?
C4 C3 C2 127.07(17) . . ?
C4 C3 C8 119.71(17) . . ?
C8 C3 C2 113.11(17) . . ?
C3 C4 C5 120.31(17) . . ?
C4 C5 C9 120.74(17) . . ?
C6 C5 C4 119.05(17) . . ?
C6 C5 C9 120.19(17) . . ?
C7 C6 C5 120.87(17) . . ?
C6 C7 C8 118.96(18) . . ?
C3 C8 S 112.93(14) . . ?
C7 C8 S 125.98(16) . . ?
C7 C8 C3 121.07(18) . . ?
C10 C9 C5 176.89(19) . . ?
C9 C10 C11 176.8(2) . . ?
C12 C11 C10 120.62(17) . . ?
C12 C11 C13 118.89(18) . 3_667 ?
C13 C11 C10 120.46(16) 3_667 . ?
C13 C12 C11 120.33(17) . . ?
C12 C13 C11 120.78(18) . 3_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C1 1.829(2) . ?
S C8 1.7675(19) . ?
C1 C2 1.536(3) . ?
C2 C3 1.508(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.408(3) . ?
C5 C9 1.444(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.396(3) . ?
C9 C10 1.186(3) . ?
C10 C11 1.450(3) . ?
C11 C12 1.403(3) . ?
C11 C13 1.407(3) 3_667 ?
C12 C13 1.388(3) . ?
