#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123002.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_4123002
loop_
_publ_author_name
'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'
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0365P)²+3.3764P] where P=(Fo²+2Fc²)/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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-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_refinement_flags_posn
S1 S 0.67667(3) 0.06821(7) 0.44753(3) 0.01951(15) Uani 1.000000 .
S2 S 0.76254(3) -0.08787(8) 0.53550(3) 0.01988(15) Uani 1.000000 .
Si1 Si 0.60560(4) 0.27408(9) 0.71881(3) 0.02500(18) Uani 1.000000 .
O1 O 0.83988(8) 0.2100(2) 0.37951(7) 0.0249(4) Uani 1.000000 .
O2 O 0.89417(7) -0.0719(2) 0.41878(7) 0.0221(4) Uani 1.000000 .
O3 O 0.74073(9) 0.1742(3) 0.33921(8) 0.0380(5) Uani 1.000000 .
O4 O 0.90553(9) -0.0187(3) 0.51494(8) 0.0428(6) Uani 1.000000 .
C1 C 0.85973(14) 0.3002(3) 0.32800(11) 0.0310(6) Uani 1.000000 .
H1a H 0.8370(7) 0.4008(9) 0.3274(4) 0.0465(10) Uiso 1.000000 GR
H1b H 0.9063(2) 0.3188(18) 0.3294(4) 0.0465(10) Uiso 1.000000 GR
H1c H 0.8491(8) 0.2408(10) 0.29299(12) 0.0465(10) Uiso 1.000000 GR
C2 C 0.77909(12) 0.1537(3) 0.37872(10) 0.0209(5) Uani 1.000000 .
C3 C 0.76104(11) 0.0667(3) 0.43348(10) 0.0179(5) Uani 1.000000 .
C4 C 0.68128(11) -0.0430(3) 0.51359(10) 0.0168(5) Uani 1.000000 .
C5 C 0.62870(11) -0.0859(3) 0.54485(10) 0.0186(5) Uani 1.000000 .
C6 C 0.56244(11) -0.0414(3) 0.52251(10) 0.0169(5) Uani 1.000000 .
C7 C 0.52264(11) 0.0694(3) 0.55232(10) 0.0176(5) Uani 1.000000 .
C8 C 0.53878(11) -0.1089(3) 0.47047(10) 0.0191(5) Uani 1.000000 .
H8 H 0.56474(11) -0.1825(3) 0.45036(10) 0.0229(6) Uiso 1.000000 R
C9 C 0.79982(11) -0.0068(3) 0.47286(10) 0.0170(5) Uani 1.000000 .
C10 C 0.87258(11) -0.0300(3) 0.47148(11) 0.0197(5) Uani 1.000000 .
C11 C 0.96435(12) -0.0956(4) 0.41431(12) 0.0329(7) Uani 1.000000 .
H11a H 0.98665(12) 0.0005(8) 0.4261(8) 0.0493(10) Uiso 1.000000 GR
H11b H 0.97735(17) -0.1820(15) 0.4397(6) 0.0493(10) Uiso 1.000000 GR
H11c H 0.97566(16) -0.121(2) 0.3742(2) 0.0493(10) Uiso 1.000000 GR
C12 C 0.63401(12) -0.1796(3) 0.60137(11) 0.0291(6) Uani 1.000000 .
H12a H 0.5986(5) -0.1504(15) 0.6273(3) 0.0437(10) Uiso 1.000000 GR
H12b H 0.6316(8) -0.2919(3) 0.59278(13) 0.0437(10) Uiso 1.000000 GR
H12c H 0.6752(4) -0.1564(16) 0.6201(4) 0.0437(10) Uiso 1.000000 GR
C13 C 0.54609(11) 0.1442(3) 0.60578(11) 0.0205(5) Uani 1.000000 .
C14 C 0.56705(12) 0.2024(3) 0.65031(11) 0.0240(6) Uani 1.000000 .
C15 C 0.67180(16) 0.4156(4) 0.69969(13) 0.0509(9) Uani 1.000000 .
H15a H 0.65314(18) 0.5094(12) 0.6818(9) 0.0764(14) Uiso 1.000000 GR
H15b H 0.6952(7) 0.445(2) 0.73485(19) 0.0764(14) Uiso 1.000000 GR
H15c H 0.7016(6) 0.3658(10) 0.6724(8) 0.0764(14) Uiso 1.000000 GR
C16 C 0.63713(15) 0.0958(4) 0.75803(13) 0.0436(8) Uani 1.000000 .
H16a H 0.6700(7) 0.0444(14) 0.7343(4) 0.0654(12) Uiso 1.000000 GR
H16b H 0.6561(9) 0.1278(5) 0.7950(4) 0.0654(12) Uiso 1.000000 GR
H16c H 0.6017(2) 0.0225(11) 0.7651(8) 0.0654(12) Uiso 1.000000 GR
C17 C 0.54101(15) 0.3712(4) 0.76463(14) 0.0461(8) Uani 1.000000 .
H17a H 0.5263(7) 0.4673(14) 0.7455(5) 0.0692(12) Uiso 1.000000 GR
H17b H 0.5046(5) 0.2993(10) 0.7693(8) 0.0692(12) Uiso 1.000000 GR
H17c H 0.5588(3) 0.397(2) 0.8027(4) 0.0692(12) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C4 S1 C3 95.65(11) . .
C9 S2 C4 95.52(11) . .
C15 Si1 C14 108.83(13) . .
C16 Si1 C14 106.88(13) . .
C16 Si1 C15 112.09(15) . .
C17 Si1 C14 108.13(13) . .
C17 Si1 C15 111.54(16) . .
C17 Si1 C16 109.20(15) . .
C2 O1 C1 115.82(19) . .
C11 O2 C10 115.40(19) . .
H1a C1 O1 109.5 . .
H1b C1 O1 109.5 . .
H1b C1 H1a 109.5 . .
H1c C1 O1 109.5 . .
H1c C1 H1a 109.5 . .
H1c C1 H1b 109.5 . .
O3 C2 O1 124.6(2) . .
C3 C2 O1 113.2(2) . .
C3 C2 O3 122.2(2) . .
C2 C3 S1 113.08(16) . .
C9 C3 S1 117.46(18) . .
C9 C3 C2 129.4(2) . .
S2 C4 S1 113.57(13) . .
C5 C4 S1 123.35(17) . .
C5 C4 S2 123.06(18) . .
C6 C5 C4 118.7(2) . .
C12 C5 C4 122.3(2) . .
C12 C5 C6 119.0(2) . .
C7 C6 C5 121.6(2) . .
C8 C6 C5 120.0(2) . .
C8 C6 C7 118.4(2) . .
C8 C7 C6 119.8(2) 5_656 .
C13 C7 C6 119.9(2) . .
C13 C7 C8 120.3(2) . 5_656
C7 C8 C6 121.9(2) 5_656 .
H8 C8 C6 119.1(3) . .
H8 C8 C7 119.06(14) . 5_656
C3 C9 S2 117.57(18) . .
C10 C9 S2 113.42(16) . .
C10 C9 C3 129.0(2) . .
O4 C10 O2 125.4(2) . .
C9 C10 O2 112.55(19) . .
C9 C10 O4 122.0(2) . .
H11a C11 O2 109.5 . .
H11b C11 O2 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 O2 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
H12a C12 C5 109.5 . .
H12b C12 C5 109.5 . .
H12b C12 H12a 109.5 . .
H12c C12 C5 109.5 . .
H12c C12 H12a 109.5 . .
H12c C12 H12b 109.5 . .
C14 C13 C7 177.9(3) . .
C13 C14 Si1 173.9(2) . .
H15a C15 Si1 109.5 . .
H15b C15 Si1 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 Si1 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
H16a C16 Si1 109.5 . .
H16b C16 Si1 109.5 . .
H16b C16 H16a 109.5 . .
H16c C16 Si1 109.5 . .
H16c C16 H16a 109.5 . .
H16c C16 H16b 109.5 . .
H17a C17 Si1 109.5 . .
H17b C17 Si1 109.5 . .
H17b C17 H17a 109.5 . .
H17c C17 Si1 109.5 . .
H17c C17 H17a 109.5 . .
H17c C17 H17b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.747(2) .
S1 C4 1.764(2) .
S2 C4 1.767(2) .
S2 C9 1.745(2) .
Si1 C14 1.839(3) .
Si1 C15 1.845(3) .
Si1 C16 1.850(3) .
Si1 C17 1.861(3) .
O1 C1 1.447(3) .
O1 C2 1.324(3) .
O2 C10 1.319(3) .
O2 C11 1.446(3) .
O3 C2 1.200(3) .
O4 C10 1.195(3) .
C1 H1a 0.9600 .
C1 H1b 0.9600 .
C1 H1c 0.9600 .
C2 C3 1.484(3) .
C3 C9 1.340(3) .
C4 C5 1.332(3) .
C5 C6 1.488(3) .
C5 C12 1.505(3) .
C6 C7 1.404(3) .
C6 C8 1.393(3) .
C7 C8 1.392(3) 5_656
C7 C13 1.444(3) .
C8 H8 0.9300 .
C9 C10 1.494(3) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C13 C14 1.198(3) .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
C16 H16a 0.9600 .
C16 H16b 0.9600 .
C16 H16c 0.9600 .
C17 H17a 0.9600 .
C17 H17b 0.9600 .
C17 H17c 0.9600 .
