#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001220.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_4001220
loop_
_publ_author_name
'Tang, Ming L.'
'Reichardt, Anna D.'
'Siegrist, Theo'
'Mannsfeld, Stefan C. B.'
'Bao, Zhenan'
_publ_section_title
;
 Trialkylsilylethynyl-Functionalized Tetraceno[2,3-b]thiophene and
 Anthra[2,3-b]thiophene Organic Transistors
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4669
_journal_paper_doi               10.1021/cm800644y
_journal_volume                  20
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_sum            'C32 H38 S Si2'
_chemical_formula_weight         510.89
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-11-09
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 91.079(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0096(8)
_cell_length_b                   11.3272(8)
_cell_length_c                   11.9921(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1495.2(2)
_computing_cell_refinement       CRYSALIS
_computing_data_collection       CRYSALIS
_computing_data_reduction        CRYSALIS
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford-Diffradction Xcalibur2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21002
_diffrn_reflns_theta_full        29.173
_diffrn_reflns_theta_max         30.708
_diffrn_reflns_theta_min         2.580
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             468.320
_refine_diff_density_max         2.93
_refine_diff_density_min         -2.63
_refine_ls_goodness_of_fit_ref   1.3034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.1560
_refine_ls_shift/su_max          6.196083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3313
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3313
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2576
_reflns_number_total             8437
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            cm800644y-file001.cif
_cod_data_source_block           TESE-thio-ant
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4001220
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C 1.4335 1.0083 -0.3242 0.1281 1.0000 Uani D
C2 C 1.4747 0.9399 -0.4042 0.1119 1.0000 Uani D
C3 C 1.4069 0.8347 -0.4475 0.0916 1.0000 Uani D
C4 C 1.3053 0.8002 -0.3912 0.1983 1.0000 Uani D
C5 C 1.2637 0.8745 -0.3094 0.1517 1.0000 Uani D
C6 C 1.1538 0.8430 -0.2547 0.0837 1.0000 Uani D
C7 C 1.0937 0.9029 -0.1679 0.0631 1.0000 Uani D
C8 C 0.9905 0.8909 -0.1097 0.0931 1.0000 Uani D
C9 C 0.9190 0.9248 -0.0191 0.0896 1.0000 Uani D
C10 C 0.9959 1.0467 0.0123 0.2214 1.0000 Uani D
C11 C 1.1037 1.0727 -0.0480 0.0816 1.0000 Uani D
C12 C 1.1676 1.0273 -0.1289 0.0805 1.0000 Uani D
C13 C 1.2646 1.0381 -0.1849 0.0592 1.0000 Uani D
C14 C 1.3256 0.9901 -0.2667 0.0985 1.0000 Uani D
C15 C 1.3447 1.1478 -0.1564 0.1708 1.0000 Uani .
C16 C 1.4140 1.2307 -0.1399 0.1550 1.0000 Uani .
Si17 Si 1.5031 1.3565 -0.0736 0.1253 1.0000 Uani .
C18 C 1.4173 1.4151 0.0579 0.1384 1.0000 Uani .
C19 C 1.3958 1.3175 0.1395 0.1480 1.0000 Uani .
C20 C 1.6466 1.2970 -0.0265 0.1489 1.0000 Uani .
C21 C 1.7167 1.2288 -0.1342 0.1474 1.0000 Uani .
C22 C 1.5148 1.4751 -0.1698 0.1801 1.0000 Uani .
C23 C 1.3968 1.5285 -0.2164 0.2063 1.0000 Uani .
C24 C 1.0984 0.7346 -0.3004 0.1520 1.0000 Uani .
C25 C 1.0607 0.6444 -0.3493 0.1235 1.0000 Uani .
Si26 Si 0.9704 0.5245 -0.4069 0.1214 1.0000 Uani .
C27 C 1.0690 0.4736 -0.5399 0.1958 1.0000 Uani .
C28 C 1.0748 0.5663 -0.6279 0.1923 1.0000 Uani .
C29 C 0.9732 0.3999 -0.2996 0.1887 1.0000 Uani .
C30 C 1.0838 0.3414 -0.2686 0.1636 1.0000 Uani .
C31 C 0.8095 0.5728 -0.4225 0.2704 1.0000 Uani .
C32 C 0.7395 0.6401 -0.3706 0.1584 1.0000 Uani .
S33 S 1.6019 0.9579 -0.4777 0.1405 0.6300 Uiso .
S35 S 1.4824 0.7765 -0.5430 0.1405 0.6300 Uiso .
C34 C 1.5827 0.8381 -0.5586 0.1717 1.0000 Uani .
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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
