#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104005.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_2104005
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                   7.8640(10)
_cell_length_b                   11.6620(10)
_cell_length_c                   13.2180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     1212.2(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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2611
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       15
_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            4981
_diffrn_reflns_theta_full        44.94
_diffrn_reflns_theta_max         44.94
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.383
_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         0.269
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0523
_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)+(0.0432P)²+0.3816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2010
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5001.cif
_cod_data_source_block           bith223dis
_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               2104005
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 0.66899(7) 0.21702(5) 0.44453(3) 0.05024(13) Uani d PD 0.972(2) A 1 S
C5 0.7290(14) 0.2690(5) 0.32820(19) 0.0511(6) Uani d PD 0.972(2) A 1 C
C4 0.6905(3) 0.19605(13) 0.25237(12) 0.0428(3) Uani d PD 0.972(2) A 1 C
C3 0.61082(16) 0.09467(10) 0.28892(10) 0.0350(2) Uani d PD 0.972(2) A 1 C
C2 0.58870(15) 0.09226(10) 0.39214(9) 0.0340(2) Uani d PD 0.972(2) A 1 C
C6 0.51017(16) 0.00146(10) 0.44960(9) 0.0351(2) Uani d PD 0.972(2) . 1 C
O8 0.55816(16) 0.00349(9) 0.23337(9) 0.0515(3) Uani d PD 0.972(2) A 1 O
C9 0.5590(2) 0.01672(15) 0.12636(12) 0.0508(3) Uani d PD 0.972(2) A 1 C
H1C5 0.787(3) 0.3421(17) 0.3217(14) 0.069(5) Uiso d P 0.972(2) A 1 H
H1C4 0.710(2) 0.2115(13) 0.1835(12) 0.047(4) Uiso d P 0.972(2) A 1 H
H1C6 0.4686(18) -0.0615(13) 0.4104(13) 0.049(4) Uiso d P 0.972(2) A 1 H
H1C9 0.669(2) 0.0343(15) 0.1027(15) 0.065(5) Uiso d P 0.972(2) A 1 H
H2C9 0.476(3) 0.0835(17) 0.1076(16) 0.078(6) Uiso d P 0.972(2) A 1 H
H3C9 0.517(2) -0.0542(16) 0.0989(15) 0.069(5) Uiso d P 0.972(2) A 1 H
S21 0.699(3) 0.2485(17) 0.4498(14) 0.05024(13) Uani d PD 0.028(2) A 2 S
C25 0.74(5) 0.270(18) 0.323(5) 0.0511(6) Uani d PD 0.028(2) A 2 C
H25 0.7884 0.3361 0.2974 0.061 Uiso calc PR 0.028(2) A 2 H
C24 0.692(13) 0.180(5) 0.266(3) 0.0428(3) Uani d PD 0.028(2) A 2 C
H24 0.7101 0.1748 0.1961 0.051 Uiso calc PR 0.028(2) A 2 H
C23 0.610(6) 0.092(3) 0.325(2) 0.0350(2) Uani d PD 0.028(2) A 2 C
C22 0.590(5) 0.122(3) 0.4232(19) 0.0340(2) Uani d PD 0.028(2) A 2 C
C26 0.543(3) 0.040(3) 0.503(2) 0.0351(2) Uani d PD 0.028(2) . 2 C
H26 0.5887 0.0543 0.5662 0.042 Uiso calc PR 0.028(2) A 2 H
O28 0.537(6) 0.003(3) 0.274(2) 0.0515(3) Uani d PD 0.028(2) A 2 O
C29 0.566(8) 0.000(5) 0.168(3) 0.0508(3) Uani d PD 0.028(2) A 2 C
H29A 0.5214 -0.0694 0.1404 0.076 Uiso calc PR 0.028(2) A 2 H
H29B 0.6863 0.0042 0.1553 0.076 Uiso calc PR 0.028(2) A 2 H
H29C 0.5110 0.0647 0.1368 0.076 Uiso calc PR 0.028(2) 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 0.0663(3) 0.0379(2) 0.04646(19) -0.00717(18) 0.00597(17) -0.00695(16)
C5 0.059(2) 0.0368(6) 0.0576(8) -0.0078(7) 0.0062(9) 0.0046(7)
C4 0.0469(7) 0.0383(7) 0.0431(6) -0.0005(7) 0.0026(6) 0.0108(5)
C3 0.0378(5) 0.0326(5) 0.0346(5) 0.0025(4) -0.0022(5) 0.0053(4)
C2 0.0353(5) 0.0307(5) 0.0359(5) 0.0033(4) 0.0015(4) 0.0016(4)
C6 0.0355(5) 0.0333(5) 0.0366(5) 0.0025(4) 0.0015(4) 0.0022(4)
O8 0.0798(7) 0.0422(4) 0.0326(5) -0.0119(5) -0.0072(5) 0.0036(4)
C9 0.0574(8) 0.0616(9) 0.0334(6) -0.0048(7) 0.0034(6) -0.0013(6)
S21 0.0663(3) 0.0379(2) 0.04646(19) -0.00717(18) 0.00597(17) -0.00695(16)
C25 0.059(2) 0.0368(6) 0.0576(8) -0.0078(7) 0.0062(9) 0.0046(7)
C24 0.0469(7) 0.0383(7) 0.0431(6) -0.0005(7) 0.0026(6) 0.0108(5)
C23 0.0378(5) 0.0326(5) 0.0346(5) 0.0025(4) -0.0022(5) 0.0053(4)
C22 0.0353(5) 0.0307(5) 0.0359(5) 0.0033(4) 0.0015(4) 0.0016(4)
C26 0.0355(5) 0.0333(5) 0.0366(5) 0.0025(4) 0.0015(4) 0.0022(4)
O28 0.0798(7) 0.0422(4) 0.0326(5) -0.0119(5) -0.0072(5) 0.0036(4)
C29 0.0574(8) 0.0616(9) 0.0334(6) -0.0048(7) 0.0034(6) -0.0013(6)
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 . 92.20(7)
C4 C5 S1 . 112.40(12)
C5 C4 C3 . 111.74(14)
O8 C3 C2 . 118.82(10)
O8 C3 C4 . 127.01(12)
C2 C3 C4 . 114.16(11)
C3 C2 C6 . 126.26(12)
C3 C2 S1 . 109.49(8)
C6 C2 S1 . 124.25(10)
C6 C6 C2 5_656 126.33(15)
C3 O8 C9 . 116.84(11)
C25 S21 C22 . 90.9(17)
C24 C25 S21 . 113(2)
C25 C24 C23 . 111.3(19)
C22 C23 O28 . 128(2)
C22 C23 C24 . 113.2(17)
O28 C23 C24 . 117(2)
C23 C22 C26 . 123(2)
C23 C22 S21 . 110.8(15)
C26 C22 S21 . 122.2(19)
C26 C26 C22 5_656 129(3)
C23 O28 C29 . 116(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C5 . 1.7187(17)
S1 C2 . 1.7306(12)
C5 C4 . 1.349(2)
C4 C3 . 1.4227(17)
C3 O8 . 1.3569(15)
C3 C2 . 1.3758(17)
C2 C6 . 1.4421(16)
C6 C6 5_656 1.342(2)
O8 C9 . 1.4229(17)
S21 C25 . 1.720(19)
S21 C22 . 1.741(17)
C25 C24 . 1.349(19)
C24 C23 . 1.444(18)
C23 C22 . 1.347(17)
C23 O28 . 1.369(17)
C22 C26 . 1.470(17)
C26 C26 5_656 1.15(5)
O28 C29 . 1.422(19)
