#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104003
loop_
_publ_author_name
'Blockhuys, Frank'
'Vande Velde, Christophe M. L.'
'Maes, Stefan T.'
'Peten, Carl'
'Geise, Herman J.'
'Van Alsenoy, Christian'
'Lenstra, Albert T. H.'
_publ_section_title
;
 Molecular and crystal properties of
 E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the
 crystal
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              770
_journal_page_last               778
_journal_paper_doi               10.1107/S0108768103021013
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C12 H12 O2 S2'
_chemical_formula_sum            'C12 H12 O2 S2'
_chemical_formula_weight         252.34
_chemical_melting_point          395.1(10)
_chemical_name_common            BMTE
_chemical_name_systematic
;
E-1,2-bis(3-methoxy-2-thienyl)ethene
;
_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_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   7.7900(10)
_cell_length_b                   11.604(2)
_cell_length_c                   13.185(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     1191.9(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'MolEN (Fair, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'non-profiled ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4890
_diffrn_reflns_theta_full        44.91
_diffrn_reflns_theta_max         44.91
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3286
_reflns_number_total             4890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5001.cif
_cod_data_source_block           bith123dis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '121-123\%C' was changed to
'395.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2104003
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.66954(3) 0.21881(2) 0.444444(16) 0.02691(6) Uani d PD 0.9701(9) A 1 S
C5 0.72936(14) 0.27164(9) 0.32779(8) 0.0280(2) Uani d PD 0.9701(9) A 1 C
C4 0.69162(14) 0.19722(9) 0.25117(7) 0.02339(15) Uani d PD 0.9701(9) A 1 C
C3 0.61072(9) 0.09536(5) 0.28802(5) 0.01929(10) Uani d PD 0.9701(9) A 1 C
C2 0.58861(8) 0.09310(6) 0.39194(5) 0.01897(10) Uani d PD 0.9701(9) A 1 C
C6 0.50978(9) 0.00157(6) 0.44918(5) 0.01969(10) Uani d PD 0.9701(9) . 1 C
O8 0.55775(9) 0.00365(5) 0.23223(4) 0.02811(12) Uani d PD 0.9701(9) A 1 O
C9 0.55760(11) 0.01859(8) 0.12474(6) 0.02716(14) Uani d PD 0.9701(9) A 1 C
H1C5 0.7877(17) 0.3463(11) 0.3225(10) 0.040(3) Uiso d P 0.9701(9) A 1 H
H1C4 0.7107(15) 0.2133(9) 0.1819(10) 0.026(3) Uiso d P 0.9701(9) A 1 H
H1C6 0.4668(13) -0.0624(10) 0.4096(10) 0.026(3) Uiso d P 0.9701(9) A 1 H
H1C9 0.6720(15) 0.0372(11) 0.1002(11) 0.036(3) Uiso d P 0.9701(9) A 1 H
H2C9 0.4751(17) 0.0801(12) 0.1053(11) 0.044(4) Uiso d P 0.9701(9) A 1 H
H3C9 0.5151(17) -0.0558(12) 0.0993(12) 0.047(4) Uiso d P 0.9701(9) A 1 H
S21 0.7071(11) 0.2512(8) 0.4519(6) 0.02691(6) Uani d PD 0.0299(9) A 2 S
C25 0.757(7) 0.264(4) 0.3242(16) 0.0280(2) Uani d PD 0.0299(9) A 2 C
H25 0.8363 0.3168 0.2997 0.034 Uiso calc PR 0.0299(9) A 2 H
C24 0.668(6) 0.190(3) 0.2630(17) 0.02339(15) Uani d PD 0.0299(9) A 2 C
H24 0.6528 0.1977 0.1934 0.028 Uiso calc PR 0.0299(9) A 2 H
C23 0.603(3) 0.0971(15) 0.3270(12) 0.01929(10) Uani d PD 0.0299(9) A 2 C
C22 0.601(3) 0.1231(14) 0.4248(12) 0.01897(10) Uani d PD 0.0299(9) A 2 C
C26 0.5375(18) 0.0480(16) 0.5059(11) 0.01969(10) Uani d PD 0.0299(9) . 2 C
H26 0.5536 0.0732 0.5722 0.024 Uiso calc PR 0.0299(9) A 2 H
O28 0.534(3) 0.0081(15) 0.2731(13) 0.02811(12) Uani d PD 0.0299(9) A 2 O
C29 0.558(4) 0.003(2) 0.1673(15) 0.02716(14) Uani d PD 0.0299(9) A 2 C
H29A 0.5118 -0.0684 0.1420 0.041 Uiso calc PR 0.0299(9) A 2 H
H29B 0.6785 0.0064 0.1523 0.041 Uiso calc PR 0.0299(9) A 2 H
H29C 0.5004 0.0663 0.1357 0.041 Uiso calc PR 0.0299(9) A 2 H
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle
C5 S1 C2 . 92.37(4)
C4 C5 S1 . 112.27(7)
C5 C4 C3 . 111.64(8)
O8 C3 C2 . 118.99(6)
O8 C3 C4 . 126.85(7)
C2 C3 C4 . 114.15(7)
C3 C2 C6 . 125.94(6)
C3 C2 S1 . 109.56(5)
C6 C2 S1 . 124.50(5)
C6 C6 C2 5_656 126.04(8)
C3 O8 C9 . 116.29(6)
C22 S21 C25 . 88.8(10)
C24 C25 S21 . 114.2(17)
C25 C24 C23 . 107.3(18)
C22 C23 O28 . 132.4(16)
C22 C23 C24 . 113.4(14)
O28 C23 C24 . 113.4(15)
C23 C22 C26 . 125.4(14)
C23 C22 S21 . 112.9(11)
C26 C22 S21 . 121.3(12)
C26 C26 C22 5_656 126.1(19)
C23 O28 C29 . 119.7(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C5 . 1.7200(10)
S1 C2 . 1.7334(7)
C5 C4 . 1.3612(12)
C4 C3 . 1.4249(10)
C3 O8 . 1.3579(9)
C3 C2 . 1.3812(10)
C2 C6 . 1.4404(9)
C6 C6 5_656 1.3493(13)
O8 C9 . 1.4278(9)
S21 C22 . 1.737(14)
S21 C25 . 1.733(18)
C25 C24 . 1.362(18)
C24 C23 . 1.462(17)
C23 C22 . 1.324(15)
C23 O28 . 1.365(15)
C22 C26 . 1.466(15)
C26 C26 5_656 1.27(3)
O28 C29 . 1.408(17)
