#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020075.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_4020075
loop_
_publ_author_name
' Yasuo Miyata '
' Tohru Nishinaga '
' Koichi Komatsu '
_publ_section_title
;
Synthesis and Structural, Electronic, and Optical Properties of
 Oligo(thienylfuran)s in Comparison with  Oligothiophenes and Oligofurans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1147
_journal_page_last               1153
_journal_paper_doi               10.1021/jo048282z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H10 O2 S2'
_chemical_formula_sum            'C16 H10 O2 S2'
_chemical_formula_weight         298.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.057(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   5.6757(10)
_cell_length_b                   21.665(4)
_cell_length_c                   16.651(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2042.3(6)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11120
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                1911
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.3271(4) 0.11457(10) 0.07486(12) 0.0538(6) Uani 1 1 d DU . .
C1 C 0.5285(12) 0.1398(3) 0.0159(4) 0.0395(13) Uani 1 1 d DU . .
H1 H 0.5197 0.1326 -0.0405 0.047 Uiso 1 1 calc R . .
C2 C 0.7075(12) 0.1716(3) 0.0550(4) 0.0391(12) Uani 1 1 d DU . .
H2 H 0.8360 0.1875 0.0278 0.047 Uiso 1 1 calc R . .
C3 C 0.6908(9) 0.1800(3) 0.1414(3) 0.0168(10) Uani 1 1 d DU . .
H3 H 0.7961 0.2018 0.1782 0.020 Uiso 1 1 calc R . .
C4 C 0.4650(12) 0.1459(3) 0.1589(4) 0.0361(12) Uani 1 1 d DU . .
O1 O 0.4943(7) 0.16324(18) 0.3013(2) 0.0304(11) Uani 1 1 d . . .
C5 C 0.3663(11) 0.1407(3) 0.2350(4) 0.0319(16) Uani 1 1 d . . .
C6 C 0.1571(12) 0.1162(3) 0.2579(4) 0.0389(17) Uani 1 1 d . . .
H4 H 0.0372 0.0970 0.2239 0.047 Uiso 1 1 calc R . .
C7 C 0.1557(12) 0.1253(3) 0.3427(4) 0.0352(16) Uani 1 1 d . . .
H5 H 0.0335 0.1139 0.3760 0.042 Uiso 1 1 calc R . .
C8 C 0.3604(11) 0.1529(3) 0.3664(4) 0.0325(15) Uani 1 1 d . . .
S2 S 0.3236(3) 0.15379(8) 0.53040(10) 0.0331(5) Uani 1 1 d . . .
C9 C 0.4639(11) 0.1725(3) 0.4450(4) 0.0316(16) Uani 1 1 d . . .
C10 C 0.6746(11) 0.2035(3) 0.4644(4) 0.0314(15) Uani 1 1 d . . .
H6 H 0.7776 0.2175 0.4258 0.038 Uiso 1 1 calc R . .
C11 C 0.7175(11) 0.2115(3) 0.5473(4) 0.0307(15) Uani 1 1 d . . .
H7 H 0.8539 0.2319 0.5706 0.037 Uiso 1 1 calc R . .
C12 C 0.5497(11) 0.1880(3) 0.5914(4) 0.0295(15) Uani 1 1 d . . .
O2 O 0.6910(11) 0.2116(3) 0.7352(4) 0.0728(16) Uani 1 1 d DU . .
C13 C 0.5330(13) 0.1902(3) 0.6779(4) 0.0383(16) Uani 1 1 d DU . .
C14 C 0.3345(9) 0.1695(2) 0.7109(3) 0.0146(11) Uani 1 1 d DU . .
H8 H 0.1985 0.1519 0.6833 0.017 Uiso 1 1 calc R . .
C15 C 0.3723(14) 0.1796(3) 0.7934(4) 0.048(2) Uani 1 1 d D . .
H9 H 0.2631 0.1692 0.8319 0.057 Uiso 1 1 calc R . .
C16 C 0.5798(13) 0.2055(3) 0.8110(4) 0.0441(19) Uani 1 1 d D . .
H10 H 0.6439 0.2177 0.8628 0.053 Uiso 1 1 calc R . .
S3 S 1.2443(12) 0.0092(4) 0.8430(4) 0.0678(18) Uani 0.50 1 d PDU A -1
C17 C 1.053(3) 0.0409(10) 0.8994(9) 0.044(3) Uani 0.50 1 d PDU A -1
H11 H 1.0673 0.0419 0.9566 0.053 Uiso 0.50 1 calc PR A -1
C18 C 0.872(3) 0.0654(7) 0.8529(9) 0.052(3) Uani 0.50 1 d PDU A -1
H12 H 0.7498 0.0874 0.8769 0.062 Uiso 0.50 1 calc PR A -1
C19 C 0.865(2) 0.0584(7) 0.7700(7) 0.014(2) Uani 0.50 1 d PDU A -1
H13 H 0.7414 0.0699 0.7314 0.017 Uiso 0.50 1 calc PR A -1
C20 C 1.100(5) 0.028(3) 0.7545(10) 0.042(3) Uani 0.50 1 d PDU A -1
O3 O 1.0060(17) 0.0157(4) 0.6111(6) 0.0297(19) Uani 0.50 1 d PU A -1
C21 C 1.168(4) 0.0083(11) 0.678(2) 0.029(3) Uani 0.50 1 d PU A -1
C22 C 1.371(3) -0.0182(10) 0.6549(11) 0.031(3) Uani 0.50 1 d PU A -1
H14 H 1.5105 -0.0275 0.6877 0.037 Uiso 0.50 1 calc PR A -1
C23 C 1.328(3) -0.0288(7) 0.5704(10) 0.029(3) Uani 0.50 1 d PU A -1
H15 H 1.4355 -0.0475 0.5366 0.035 Uiso 0.50 1 calc PR A -1
C24 C 1.110(3) -0.0080(7) 0.5465(9) 0.025(3) Uani 0.50 1 d PU A -1
S4 S 1.1074(7) -0.04065(17) 0.3874(2) 0.0297(8) Uani 0.50 1 d PU A -1
C25 C 0.986(3) -0.0046(7) 0.4692(8) 0.028(2) Uani 0.50 1 d PU A -1
C26 C 0.774(3) 0.0201(7) 0.4451(10) 0.027(3) Uani 0.50 1 d PU A -1
H16 H 0.6781 0.0402 0.4815 0.032 Uiso 0.50 1 calc PR A -1
C27 C 0.705(3) 0.0144(9) 0.3630(12) 0.030(3) Uani 0.50 1 d PU A -1
H17 H 0.5627 0.0305 0.3379 0.036 Uiso 0.50 1 calc PR A -1
C28 C 0.877(4) -0.0187(11) 0.322(2) 0.030(3) Uani 0.50 1 d PU A -1
O4 O 0.711(3) -0.0095(8) 0.1872(7) 0.046(3) Uani 0.50 1 d PDU A -1
C29 C 0.892(6) -0.027(2) 0.2367(8) 0.037(3) Uani 0.50 1 d PDU A -1
C30 C 1.070(3) -0.0547(7) 0.2005(8) 0.030(3) Uani 0.50 1 d PDU A -1
H18 H 1.2090 -0.0731 0.2251 0.035 Uiso 0.50 1 calc PR A -1
C31 C 1.001(3) -0.0496(10) 0.1165(8) 0.040(3) Uani 0.50 1 d PDU A -1
H19 H 1.0911 -0.0646 0.0748 0.048 Uiso 0.50 1 calc PR A -1
C32 C 0.791(3) -0.0210(7) 0.1040(7) 0.038(3) Uani 0.50 1 d PDU A -1
H20 H 0.7108 -0.0104 0.0539 0.045 Uiso 0.50 1 calc PR A -1
