#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:44:10 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211558.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_7211558
loop_
_publ_author_name
'Chung, Dae Sung'
'Park, Jong Won'
'Park, Jong-Hwa'
'Moon, Dohyun'
'Kim, Ghyung Hwa'
'Lee, Heung-Soo'
'Lee, Dong Hoon'
'Shim, Hong-Ku'
'Kwon, Soon-Ki'
'Park, Chan Eon'
_publ_section_title
;
 High mobility organic single crystal transistors based on soluble
 triisopropylsilylethynyl anthracene derivatives
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              524
_journal_paper_doi               10.1039/b910226d
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'C26 H29 S2 Si'
_chemical_formula_sum            'C52 H58 S4 Si2'
_chemical_formula_weight         867.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.48(3)
_cell_angle_beta                 85.50(3)
_cell_angle_gamma                87.63(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2340(16)
_cell_length_b                   11.958(2)
_cell_length_c                   12.198(2)
_cell_measurement_reflns_used    22417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.78
_cell_measurement_theta_min      2.73
_cell_volume                     1183.6(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0998P)²+0.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                3392
_reflns_number_total             3595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910226d.txt
_cod_data_source_block           bt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.82125(7) 0.26232(5) 0.86445(4) 0.0495(2) Uani 1 1 d . . .
S1 S 0.29699(7) 0.20770(4) 0.34584(4) 0.0519(2) Uani 1 1 d . A .
C1 C 0.7021(2) 0.12655(15) 0.51387(15) 0.0425(4) Uani 1 1 d . . .
H1 H 0.6789 0.1688 0.5736 0.051 Uiso 1 1 calc R . .
C2 C 0.5895(2) 0.12805(15) 0.43629(16) 0.0422(4) Uani 1 1 d . . .
C3 C 0.6259(3) 0.06460(17) 0.34719(17) 0.0480(5) Uani 1 1 d . . .
H3 H 0.5494 0.0649 0.2928 0.058 Uiso 1 1 calc R . .
C4 C 0.7678(3) 0.00367(16) 0.33825(16) 0.0456(5) Uani 1 1 d . . .
H4 H 0.7886 -0.0378 0.2777 0.055 Uiso 1 1 calc R . .
C5 C 0.8865(2) 0.00052(14) 0.41794(15) 0.0392(4) Uani 1 1 d . . .
C6 C 0.8515(2) 0.06411(14) 0.50785(14) 0.0389(4) Uani 1 1 d . . .
C7 C 0.9666(2) 0.06310(14) 0.58888(15) 0.0395(4) Uani 1 1 d . . .
C8 C 0.4356(2) 0.19346(16) 0.44695(16) 0.0437(5) Uani 1 1 d . . .
C9 C 0.3760(3) 0.24884(19) 0.53286(19) 0.0548(5) Uani 1 1 d . . .
H9 H 0.4337 0.2513 0.5969 0.066 Uiso 1 1 calc R . .
C10 C 0.2222(3) 0.30164(18) 0.51811(19) 0.0543(5) Uani 1 1 d . A .
H10 H 0.1658 0.3429 0.5709 0.065 Uiso 1 1 calc R . .
C11 C 0.1619(3) 0.28742(16) 0.41969(17) 0.0472(5) Uani 1 1 d . . .
S2A S -0.06420(12) 0.30446(8) 0.26344(7) 0.0708(4) Uani 0.663(3) 1 d P A 1
C12A C 0.0056(3) 0.32904(17) 0.38059(18) 0.0515(5) Uani 0.663(3) 1 d P A 1
C13A C -0.11869(17) 0.39978(12) 0.44294(13) 0.0740(6) Uani 0.663(3) 1 d P A 1
H13A H -0.1092 0.4258 0.5120 0.089 Uiso 0.663(3) 1 calc PR A 1
C14A C -0.2546(4) 0.4182(2) 0.3726(3) 0.0822(9) Uani 0.663(3) 1 d P A 1
H14A H -0.3505 0.4599 0.3922 0.099 Uiso 0.663(3) 1 calc PR A 1
C15A C -0.2363(4) 0.3734(3) 0.2802(3) 0.0858(9) Uani 0.663(3) 1 d P A 1
H15A H -0.3169 0.3807 0.2277 0.103 Uiso 0.663(3) 1 calc PR A 1
S2B S -0.11869(17) 0.39978(12) 0.44294(13) 0.0740(6) Uani 0.337(3) 1 d P A 2
C12B C 0.0056(3) 0.32904(17) 0.38059(18) 0.0515(5) Uani 0.337(3) 1 d P A 2
C13B C -0.06420(12) 0.30446(8) 0.26344(7) 0.0708(4) Uani 0.337(3) 1 d P A 2
H13B H -0.0193 0.2641 0.2062 0.085 Uiso 0.337(3) 1 calc PR A 2
C14B C -0.2363(4) 0.3734(3) 0.2802(3) 0.0858(9) Uani 0.337(3) 1 d P A 2
H14B H -0.3169 0.3807 0.2277 0.103 Uiso 0.337(3) 1 calc PR A 2
C15B C -0.2546(4) 0.4182(2) 0.3726(3) 0.0822(9) Uani 0.337(3) 1 d P A 2
H15B H -0.3505 0.4599 0.3922 0.099 Uiso 0.337(3) 1 calc PR A 2
C16 C 0.9307(2) 0.12844(16) 0.67789(16) 0.0441(5) Uani 1 1 d . . .
C17 C 0.8957(3) 0.18442(18) 0.75088(17) 0.0501(5) Uani 1 1 d . . .
C18 C 0.7631(3) 0.4107(2) 0.7998(2) 0.0663(6) Uani 1 1 d . . .
H18 H 0.8642 0.4413 0.7569 0.080 Uiso 1 1 calc R . .
C19 C 0.6362(4) 0.4183(3) 0.7164(3) 0.0917(9) Uani 1 1 d . . .
H19A H 0.5300 0.3988 0.7550 0.138 Uiso 1 1 calc R . .
H19B H 0.6660 0.3655 0.6634 0.138 Uiso 1 1 calc R . .
H19C H 0.6299 0.4956 0.6764 0.138 Uiso 1 1 calc R . .
C20 C 0.7185(6) 0.4909(3) 0.8858(3) 0.1112(13) Uani 1 1 d . . .
H20A H 0.6999 0.5677 0.8473 0.167 Uiso 1 1 calc R . .
H20B H 0.8079 0.4905 0.9343 0.167 Uiso 1 1 calc R . .
H20C H 0.6191 0.4655 0.9305 0.167 Uiso 1 1 calc R . .
C21 C 0.9941(3) 0.2701(2) 0.9547(2) 0.0654(6) Uani 1 1 d . . .
H21 H 0.9521 0.3141 1.0152 0.078 Uiso 1 1 calc R . .
C22 C 1.1355(4) 0.3354(3) 0.8905(3) 0.0998(11) Uani 1 1 d . . .
H22A H 1.2229 0.3388 0.9399 0.150 Uiso 1 1 calc R . .
H22B H 1.0976 0.4123 0.8625 0.150 Uiso 1 1 calc R . .
H22C H 1.1767 0.2970 0.8279 0.150 Uiso 1 1 calc R . .
C23 C 1.0532(5) 0.1545(3) 1.0113(3) 0.0959(10) Uani 1 1 d . . .
H23A H 1.0988 0.1095 0.9547 0.144 Uiso 1 1 calc R . .
H23B H 0.9614 0.1153 1.0542 0.144 Uiso 1 1 calc R . .
H23C H 1.1373 0.1647 1.0612 0.144 Uiso 1 1 calc R . .
C24 C 0.6522(4) 0.1743(3) 0.9411(2) 0.0818(8) Uani 1 1 d . . .
H24 H 0.7107 0.1033 0.9727 0.098 Uiso 1 1 calc R . .
C25 C 0.5740(5) 0.2181(4) 1.0431(3) 0.1068(12) Uani 1 1 d . . .
H25A H 0.5223 0.2926 1.0214 0.160 Uiso 1 1 calc R . .
H25B H 0.6575 0.2248 1.0946 0.160 Uiso 1 1 calc R . .
H25C H 0.4915 0.1655 1.0796 0.160 Uiso 1 1 calc R . .
C26 C 0.5347(5) 0.1329(4) 0.8698(3) 0.1104(13) Uani 1 1 d . . .
H26A H 0.4547 0.0854 0.9169 0.166 Uiso 1 1 calc R . .
H26B H 0.5940 0.0884 0.8174 0.166 Uiso 1 1 calc R . .
H26C H 0.4784 0.1977 0.8286 0.166 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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_
_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
C17 Si1 C21 108.00(11) .
C17 Si1 C24 104.37(12) .
C21 Si1 C24 111.42(14) .
C17 Si1 C18 107.32(11) .
C21 Si1 C18 108.56(12) .
C24 Si1 C18 116.72(15) .
C11 S1 C8 92.77(10) .
C2 C1 C6 122.23(17) .
C1 C2 C3 118.31(18) .
C1 C2 C8 120.05(17) .
C3 C2 C8 121.63(18) .
C4 C3 C2 121.35(19) .
C3 C4 C5 121.38(18) .
C7 C5 C4 122.37(16) 2_756
C7 C5 C6 119.78(17) 2_756
C4 C5 C6 117.85(17) .
C1 C6 C7 121.60(16) .
C1 C6 C5 118.88(17) .
C7 C6 C5 119.52(17) .
C5 C7 C6 120.70(16) 2_756
C5 C7 C16 120.42(17) 2_756
C6 C7 C16 118.88(17) .
C9 C8 C2 128.44(18) .
C9 C8 S1 109.60(15) .
C2 C8 S1 121.94(15) .
C8 C9 C10 114.15(19) .
C11 C10 C9 113.02(19) .
C10 C11 C12A 126.8(2) .
C10 C11 S1 110.46(16) .
C12A C11 S1 122.77(17) .
C15A S2A C12A 95.23(15) .
C11 C12A C13A 124.84(19) .
C11 C12A S2A 124.61(18) .
C13A C12A S2A 110.54(15) .
C14A C13A C12A 104.33(18) .
C15A C14A C13A 115.7(2) .
C14A C15A S2A 114.2(2) .
C17 C16 C7 177.8(2) .
C16 C17 Si1 173.87(19) .
C19 C18 C20 110.9(3) .
C19 C18 Si1 115.13(19) .
C20 C18 Si1 113.3(2) .
C22 C21 C23 110.8(3) .
C22 C21 Si1 111.4(2) .
C23 C21 Si1 113.5(2) .
C26 C24 C25 114.5(3) .
C26 C24 Si1 115.6(2) .
C25 C24 Si1 115.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C17 1.834(2) .
Si1 C21 1.880(3) .
Si1 C24 1.883(3) .
Si1 C18 1.891(3) .
S1 C11 1.723(2) .
S1 C8 1.731(2) .
C1 C2 1.373(3) .
C1 C6 1.415(3) .
C2 C3 1.422(3) .
C2 C8 1.469(3) .
C3 C4 1.357(3) .
C4 C5 1.427(3) .
C5 C7 1.406(3) 2_756
C5 C6 1.429(2) .
C6 C7 1.420(3) .
C7 C5 1.406(3) 2_756
C7 C16 1.435(2) .
C8 C9 1.370(3) .
C9 C10 1.404(3) .
C10 C11 1.370(3) .
C11 C12A 1.450(3) .
S2A C15A 1.624(4) .
S2A C12A 1.651(2) .
C12A C13A 1.529(3) .
C13A C14A 1.453(3) .
C14A C15A 1.313(5) .
C16 C17 1.202(3) .
C18 C19 1.506(4) .
C18 C20 1.536(3) .
C21 C22 1.526(5) .
C21 C23 1.529(4) .
C24 C26 1.495(4) .
C24 C25 1.509(4) .
