#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004197.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_7004197
loop_
_publ_author_name
'Hameau, Aurélien'
'Guyon, Fabrice'
'Knorr, Michael'
'Däschlein, Christian'
'Strohmann, Carsten'
'Avarvari, Narcis'
_publ_section_title
;
 Synthesis and reactivity of silylated tetrathiafulvalenes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4866
_journal_page_last               4876
_journal_paper_doi               10.1039/b803947j
_journal_year                    2008
_chemical_formula_sum            'C28 H40 S4 Si4'
_chemical_formula_weight         617.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-02-20T19:17:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0210(16)
_cell_length_b                   18.440(4)
_cell_length_c                   23.144(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3423.2(13)
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'Schakal99 (Keller, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34993
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3195
_reflns_number_total             3634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803947j.txt
_cod_data_source_block           au250506
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3423.2(12)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7004197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_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
C1 C 0.9377(2) 0.01051(9) 0.48297(9) 0.0278(4) Uani 1 1 d . . .
C2 C 0.7126(2) 0.08818(9) 0.42846(8) 0.0246(4) Uani 1 1 d . . .
C3 C 0.6707(2) 0.01842(9) 0.41951(8) 0.0244(4) Uani 1 1 d . . .
C4 C 0.5275(2) -0.00888(9) 0.38546(8) 0.0258(4) Uani 1 1 d . . .
C5 C 0.5259(3) 0.00107(10) 0.32614(9) 0.0336(4) Uani 1 1 d . . .
H5 H 0.6172 0.0244 0.3077 0.04 Uiso 1 1 calc R . .
C6 C 0.3913(3) -0.02291(12) 0.29354(10) 0.0392(5) Uani 1 1 d . . .
H6 H 0.39 -0.0158 0.2529 0.047 Uiso 1 1 calc R . .
C7 C 0.2592(3) -0.05712(13) 0.32058(11) 0.0417(5) Uani 1 1 d . . .
H7 H 0.1664 -0.0733 0.2985 0.05 Uiso 1 1 calc R . .
C8 C 0.2620(3) -0.06777(14) 0.37924(12) 0.0441(6) Uani 1 1 d . . .
H8 H 0.1712 -0.0915 0.3976 0.053 Uiso 1 1 calc R . .
C9 C 0.3964(2) -0.04422(12) 0.41199(10) 0.0349(5) Uani 1 1 d . . .
H9 H 0.3982 -0.0524 0.4525 0.042 Uiso 1 1 calc R . .
C10 C 0.3728(3) 0.15663(12) 0.39643(11) 0.0386(5) Uani 1 1 d . . .
H10A H 0.3598 0.1255 0.3624 0.058 Uiso 1 1 calc R . .
H10B H 0.3149 0.2027 0.3899 0.058 Uiso 1 1 calc R . .
H10C H 0.3249 0.1324 0.4303 0.058 Uiso 1 1 calc R . .
C11 C 0.6170(3) 0.23403(12) 0.47418(11) 0.0415(5) Uani 1 1 d . . .
H11A H 0.5534 0.2787 0.4679 0.062 Uiso 1 1 calc R . .
H11B H 0.7346 0.246 0.4805 0.062 Uiso 1 1 calc R . .
H11C H 0.5731 0.2086 0.5081 0.062 Uiso 1 1 calc R . .
C12 C 0.9411(3) 0.26348(17) 0.35621(13) 0.0570(7) Uani 1 1 d . . .
H12A H 1.009 0.2216 0.3675 0.085 Uiso 1 1 calc R . .
H12B H 0.9284 0.2962 0.3893 0.085 Uiso 1 1 calc R . .
H12C H 0.9959 0.2893 0.3245 0.085 Uiso 1 1 calc R . .
C13 C 0.6055(3) 0.31244(13) 0.31063(12) 0.0501(6) Uani 1 1 d . . .
H13A H 0.605 0.3478 0.3422 0.075 Uiso 1 1 calc R . .
H13B H 0.4909 0.2972 0.3023 0.075 Uiso 1 1 calc R . .
H13C H 0.6542 0.3346 0.276 0.075 Uiso 1 1 calc R . .
C14 C 0.7545(3) 0.17010(14) 0.26857(12) 0.0503(6) Uani 1 1 d . . .
H14A H 0.8042 0.1969 0.2363 0.075 Uiso 1 1 calc R . .
H14B H 0.6445 0.1519 0.2572 0.075 Uiso 1 1 calc R . .
H14C H 0.8266 0.1292 0.2789 0.075 Uiso 1 1 calc R . .
S1 S 0.89724(6) 0.10200(2) 0.46754(2) 0.03254(18) Uani 1 1 d . . .
S2 S 0.79825(6) -0.04942(2) 0.44970(2) 0.03223(18) Uani 1 1 d . . .
Si1 Si 0.59768(6) 0.17428(3) 0.40919(2) 0.02497(17) Uani 1 1 d . . .
Si2 Si 0.73190(7) 0.23174(3) 0.33220(3) 0.03112(18) Uani 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 0 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 S2 123.82(18) 5_756 . ?
C1 C1 S1 122.62(19) 5_756 . ?
S2 C1 S1 113.56(10) . . ?
C3 C2 S1 115.38(13) . . ?
C3 C2 Si1 130.21(14) . . ?
S1 C2 Si1 114.31(9) . . ?
C2 C3 C4 126.87(16) . . ?
C2 C3 S2 118.26(13) . . ?
C4 C3 S2 114.87(12) . . ?
C9 C4 C5 119.73(17) . . ?
C9 C4 C3 120.93(18) . . ?
C5 C4 C3 119.33(17) . . ?
C4 C5 C6 120.22(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.04(19) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 119.8(2) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 S1 C1 96.96(8) . . ?
C1 S2 C3 95.57(8) . . ?
C10 Si1 C11 108.16(11) . . ?
C10 Si1 C2 111.35(9) . . ?
C11 Si1 C2 105.34(9) . . ?
C10 Si1 Si2 113.96(8) . . ?
C11 Si1 Si2 107.95(8) . . ?
C2 Si1 Si2 109.66(6) . . ?
C12 Si2 C14 109.80(13) . . ?
C12 Si2 C13 108.56(13) . . ?
C14 Si2 C13 109.04(13) . . ?
C12 Si2 Si1 109.27(9) . . ?
C14 Si2 Si1 111.74(8) . . ?
C13 Si2 Si1 108.37(9) . . ?
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
C1 C1 1.332(4) 5_756 ?
C1 S2 1.7503(18) . ?
C1 S1 1.7546(17) . ?
C2 C3 1.346(2) . ?
C2 S1 1.7542(18) . ?
C2 Si1 1.8890(18) . ?
C3 C4 1.481(2) . ?
C3 S2 1.7603(17) . ?
C4 C9 1.381(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.95 . ?
C6 C7 1.383(3) . ?
C6 H6 0.95 . ?
C7 C8 1.372(4) . ?
C7 H7 0.95 . ?
C8 C9 1.388(3) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 Si1 1.857(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 Si1 1.871(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 Si2 1.862(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 Si2 1.869(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 Si2 1.869(3) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
Si1 Si2 2.3360(8) . ?
