#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104004.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_2104004
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                   7.8190(10)
_cell_length_b                   11.6270(10)
_cell_length_c                   13.2060(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     1200.6(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4795
_diffrn_reflns_theta_full        44.92
_diffrn_reflns_theta_max         44.92
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.396
_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         0.590
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0532
_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)+(0.1114P)²+0.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                2632
_reflns_number_total             4795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5001.cif
_cod_data_source_block           bith173dis
_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               2104004
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 0.66887(7) 0.21806(4) 0.44457(3) 0.03787(12) Uani d PD 0.9829(18) A 1 S
C5 0.7287(2) 0.27049(12) 0.32818(14) 0.0386(3) Uani d PD 0.9829(18) A 1 C
C4 0.6909(2) 0.19666(11) 0.25173(11) 0.0323(2) Uani d PD 0.9829(18) A 1 C
C3 0.61077(15) 0.09511(9) 0.28845(9) 0.0269(2) Uani d PD 0.9829(18) A 1 C
C2 0.58854(14) 0.09269(9) 0.39210(9) 0.02632(19) Uani d PD 0.9829(18) A 1 C
C6 0.50984(15) 0.00152(10) 0.44933(8) 0.0269(2) Uani d PD 0.9829(18) . 1 C
O8 0.55815(16) 0.00374(9) 0.23305(8) 0.0397(3) Uani d PD 0.9829(18) A 1 O
C9 0.5583(2) 0.01786(14) 0.12578(10) 0.0382(3) Uani d PD 0.9829(18) A 1 C
H1C5 0.792(3) 0.3437(17) 0.3233(16) 0.045(5) Uiso d P 0.9829(18) A 1 H
H1C4 0.708(3) 0.2142(16) 0.1847(18) 0.038(5) Uiso d P 0.9829(18) A 1 H
H1C6 0.472(2) -0.0611(16) 0.4112(17) 0.038(5) Uiso d P 0.9829(18) A 1 H
H1C9 0.670(2) 0.0339(17) 0.1017(18) 0.040(5) Uiso d P 0.9829(18) A 1 H
H2C9 0.474(3) 0.079(2) 0.101(2) 0.063(7) Uiso d P 0.9829(18) A 1 H
H3C9 0.522(3) -0.0565(19) 0.097(2) 0.052(6) Uiso d P 0.9829(18) A 1 H
S21 0.703(4) 0.248(2) 0.4419(19) 0.03787(12) Uani d PD 0.0171(18) A 2 S
C25 0.764(14) 0.253(7) 0.317(3) 0.0386(3) Uani d PD 0.0171(18) A 2 C
H25 0.8441 0.3043 0.2916 0.046 Uiso calc PR 0.0171(18) A 2 H
C24 0.683(14) 0.174(6) 0.259(3) 0.0323(2) Uani d PD 0.0171(18) A 2 C
H24 0.6856 0.1721 0.1886 0.039 Uiso calc PR 0.0171(18) A 2 H
C23 0.593(9) 0.093(4) 0.321(3) 0.0269(2) Uani d PD 0.0171(18) A 2 C
C22 0.593(8) 0.119(4) 0.422(2) 0.02632(19) Uani d PD 0.0171(18) A 2 C
C26 0.541(4) 0.044(4) 0.504(3) 0.0269(2) Uani d PD 0.0171(18) . 2 C
H26 0.5735 0.0653 0.5689 0.032 Uiso calc PR 0.0171(18) A 2 H
O28 0.537(9) -0.005(4) 0.276(3) 0.0397(3) Uani d PD 0.0171(18) A 2 O
C29 0.563(12) -0.009(7) 0.168(4) 0.0382(3) Uani d PD 0.0171(18) A 2 C
H29A 0.5173 -0.0797 0.1416 0.057 Uiso calc PR 0.0171(18) A 2 H
H29B 0.6829 -0.0048 0.1533 0.057 Uiso calc PR 0.0171(18) A 2 H
H29C 0.5053 0.0547 0.1366 0.057 Uiso calc PR 0.0171(18) A 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0502(2) 0.02854(18) 0.03487(18) -0.00500(14) 0.00488(14) -0.00517(12)
C5 0.0448(8) 0.0278(6) 0.0431(7) -0.0055(5) 0.0047(6) 0.0029(5)
C4 0.0366(6) 0.0276(5) 0.0328(5) -0.0013(5) 0.0020(4) 0.0081(4)
C3 0.0301(5) 0.0244(4) 0.0260(4) 0.0006(4) -0.0016(4) 0.0042(3)
C2 0.0279(4) 0.0239(4) 0.0271(4) 0.0022(4) 0.0012(4) 0.0014(3)
C6 0.0271(4) 0.0252(4) 0.0284(4) 0.0012(3) 0.0014(4) 0.0024(3)
O8 0.0629(7) 0.0312(4) 0.0249(4) -0.0100(4) -0.0065(4) 0.0030(3)
C9 0.0428(7) 0.0468(7) 0.0251(5) -0.0037(6) 0.0017(5) -0.0009(5)
S21 0.0502(2) 0.02854(18) 0.03487(18) -0.00500(14) 0.00488(14) -0.00517(12)
C25 0.0448(8) 0.0278(6) 0.0431(7) -0.0055(5) 0.0047(6) 0.0029(5)
C24 0.0366(6) 0.0276(5) 0.0328(5) -0.0013(5) 0.0020(4) 0.0081(4)
C23 0.0301(5) 0.0244(4) 0.0260(4) 0.0006(4) -0.0016(4) 0.0042(3)
C22 0.0279(4) 0.0239(4) 0.0271(4) 0.0022(4) 0.0012(4) 0.0014(3)
C26 0.0271(4) 0.0252(4) 0.0284(4) 0.0012(3) 0.0014(4) 0.0024(3)
O28 0.0629(7) 0.0312(4) 0.0249(4) -0.0100(4) -0.0065(4) 0.0030(3)
C29 0.0428(7) 0.0468(7) 0.0251(5) -0.0037(6) 0.0017(5) -0.0009(5)
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 . 92.26(6)
C4 C5 S1 . 112.42(10)
C5 C4 C3 . 111.55(12)
O8 C3 C2 . 118.79(10)
O8 C3 C4 . 126.95(11)
C2 C3 C4 . 114.25(11)
C3 C2 C6 . 126.11(11)
C3 C2 S1 . 109.51(8)
C6 C2 S1 . 124.37(9)
C6 C6 C2 5_656 126.11(14)
C3 O8 C9 . 116.50(10)
C22 S21 C25 . 91.0(13)
C24 C25 S21 . 113(2)
C25 C24 C23 . 110(2)
C22 C23 O28 . 128(2)
C22 C23 C24 . 114.5(18)
O28 C23 C24 . 117(2)
C23 C22 C26 . 126(2)
C23 C22 S21 . 109.9(15)
C26 C22 S21 . 123(2)
C26 C26 C22 5_656 127(4)
C23 O28 C29 . 115(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C5 . 1.7185(17)
S1 C2 . 1.7319(12)
C5 C4 . 1.358(2)
C4 C3 . 1.4220(17)
C3 O8 . 1.3539(15)
C3 C2 . 1.3801(16)
C2 C6 . 1.4399(15)
C6 C6 5_656 1.348(2)
O8 C9 . 1.4262(16)
S21 C22 . 1.745(18)
S21 C25 . 1.722(19)
C25 C24 . 1.350(19)
C24 C23 . 1.432(18)
C23 C22 . 1.360(17)
C23 O28 . 1.359(18)
C22 C26 . 1.453(18)
C26 C26 5_656 1.21(7)
O28 C29 . 1.44(2)
