#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511796.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_1511796
loop_
_publ_author_name
'Zhou, Weidong'
'Hernández-Burgos, Kenneth'
'Burkhardt, Stephen E.'
'Qian, Hualei'
'Abru Héctor D.'
_publ_section_title
;
 Synthesis and Electrochemical and Computational Analysis of Two New
 Families of Thiophene-Carbonyl Molecules
;
_journal_issue                   12
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6022
_journal_paper_doi               10.1021/jp310555b
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C10 H6 O2 S2'
_chemical_formula_sum            'C10 H6 O2 S2'
_chemical_formula_weight         222.27
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.938(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2737(9)
_cell_length_b                   4.7577(5)
_cell_length_c                   13.7190(17)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      2.99
_cell_volume                     471.28(10)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5285
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0337
_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)+(0.0640P)²+0.1957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1290
_reflns_number_total             1418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp310555b_si_002.cif
_cod_data_source_block           wz1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1511796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1 S 0.07467(4) 0.07946(8) 0.15767(3) 0.03163(15) Uani 1 1 d .
O1 O 0.19382(14) 0.5873(2) -0.05586(9) 0.0363(3) Uani 1 1 d .
C1 C 0.2722(2) -0.0977(3) 0.20023(11) 0.0333(3) Uani 1 1 d .
H1 H 0.270(3) -0.219(5) 0.2516(18) 0.056(6) Uiso 1 1 d .
C2 C 0.41810(19) -0.0281(3) 0.15058(11) 0.0322(3) Uani 1 1 d .
H2 H 0.536(4) -0.107(5) 0.1636(17) 0.063(7) Uiso 1 1 d .
C3 C 0.36921(17) 0.1801(3) 0.07680(10) 0.0283(3) Uani 1 1 d D
H3 H 0.442(3) 0.251(5) 0.0344(15) 0.052(6) Uiso 1 1 d D
C4 C 0.18631(17) 0.2578(3) 0.07224(9) 0.0256(3) Uani 1 1 d .
C5 C 0.10382(17) 0.4655(3) 0.00120(10) 0.0273(3) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0275(2) 0.0358(2) 0.0328(2) 0.00465(12) 0.00877(14) 0.00114(12)
O1 0.0241(5) 0.0438(6) 0.0430(6) 0.0131(4) 0.0127(4) 0.0000(4)
C1 0.0321(7) 0.0344(7) 0.0327(7) 0.0045(5) 0.0010(5) 0.0020(5)
C2 0.0250(6) 0.0314(6) 0.0390(7) -0.0011(5) -0.0003(5) 0.0015(5)
C3 0.0212(5) 0.0271(6) 0.0375(7) -0.0038(5) 0.0075(5) -0.0027(4)
C4 0.0239(5) 0.0247(6) 0.0285(6) -0.0017(4) 0.0044(4) -0.0013(4)
C5 0.0220(5) 0.0287(6) 0.0317(6) 0.0000(5) 0.0057(4) -0.0013(4)
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
_geom_angle_site_symmetry_3
C1 S1 C4 91.69(7) .
C2 C1 S1 112.41(11) .
C1 C2 C3 112.23(12) .
C4 C3 C2 112.01(12) .
C3 C4 C5 121.87(12) .
C3 C4 S1 111.64(10) .
C5 C4 S1 126.49(9) .
O1 C5 C4 122.46(12) .
O1 C5 C5 118.91(15) 3_565
C4 C5 C5 118.63(14) 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7067(15) .
S1 C4 1.7271(13) .
O1 C5 1.2250(16) .
C1 C2 1.369(2) .
C2 C3 1.430(2) .
C3 C4 1.3748(17) .
C4 C5 1.4647(18) .
C5 C5 1.542(2) 3_565
