A Comprehensive Study of Extended Tetrathiafulvalene Cruciform Molecules for Molecular Electronics: Synthesis and Electrical Transport Measurements.
Parker, Christian R.; Leary, Edmund; Frisenda, Riccardo; Wei, Zhongming; Jennum, Karsten S.; Glibstrup, Emil; Abrahamsen, Peter Bæch; Santella, Marco; Christensen, Mikkel A.; Della Pia, Eduardo Antonio; Li, Tao; Gonzalez, Maria Teresa; Jiang, Xingbin; Morsing, Thorbjørn J; Rubio-Bollinger, Gabino; Laursen, Bo W.; Nørgaard, Kasper; van der Zant, Herre; Agrait, Nicolas; Nielsen, Mogens Brøndsted; Journal of the American Chemical Society  (2014) 141117163359006–; doi:10.1021/ja509937k

data_4123002
_publ_section_title
;
 A Comprehensive Study of Extended Tetrathiafulvalene Cruciform Molecules
 for Molecular Electronics: Synthesis and Electrical Transport
 Measurements.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141117163359006
_journal_paper_doi               10.1021/ja509937k
_journal_year                    2014
_chemical_formula_moiety         'C34 H38 O8 S4 Si2'
_chemical_formula_sum            'C34 H38 O8 S4 Si2'
_chemical_formula_weight         759.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2014-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.11 svn.r2890 for OlexSys, GUI svn.r4767)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3534(10)
_cell_length_b                   8.3596(5)
_cell_length_c                   22.6457(11)
_cell_measurement_reflns_used    6469
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.69
_cell_volume                     3853.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49188
_diffrn_reflns_theta_full        26.7321
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.3085
_exptl_crystal_F_000             1595.3304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.5299
_refine_diff_density_min         -0.5267
_refine_diff_density_rms         0.1268
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             7.5689
_refine_ls_goodness_of_fit_ref   1.0426
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0426
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+3.3764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                2951
_reflns_number_total             4097
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja509937k_si_002.cif
_cod_data_source_block           mo_D8V014_0ma
_cod_database_code               4123002