#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013371.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_7013371
loop_
_publ_author_name
'Elena Barreiro'
'José S. Casas'
'María D. Couce'
'Agustín Sánchez'
'José Sordo'
'José M. Varela'
'Ezequiel M. Vázquez-López'
_publ_section_title
;
 Au--O Interactions and others in triphenylphosphinegold(I)
 sulfanylpropenoates with diverse structures
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4754
_journal_page_last               4761
_journal_paper_doi               10.1039/b307192h
_journal_year                    2003
_chemical_formula_sum            'C17 H16 O5 S4'
_chemical_formula_weight         428.54
_chemical_name_common
'bis(3-(2-thienyl)-propenoic)-2,2'-disulfide acetone solvate'
_chemical_name_systematic
;
bis{3-(2-thienyl)-propenoic}-2,2'-disulfide acetone solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.630(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3669(7)
_cell_length_b                   17.7955(17)
_cell_length_c                   14.8798(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1937.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10907
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.811569
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0576
_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)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                1617
_reflns_number_total             4453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307192h.txt
_cod_data_source_block           (Htspa)2.acetone
_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      P2/n
_cod_database_code               7013371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
S11 S 0.61757(15) 0.00082(6) 0.71796(7) 0.0594(3) Uani 1 1 d . . .
S12 S 0.4440(2) 0.10082(7) 0.86446(9) 0.0932(5) Uani 1 1 d . . .
O11 O 0.4706(4) -0.19970(16) 0.7946(2) 0.0703(9) Uani 1 1 d . . .
H11 H 0.484(7) -0.240(2) 0.780(3) 0.105 Uiso 1 1 d . . .
O12 O 0.5801(4) -0.16112(15) 0.66955(19) 0.0713(9) Uani 1 1 d . . .
C11 C 0.5250(6) -0.1469(2) 0.7415(3) 0.0529(11) Uani 1 1 d . . .
C12 C 0.5097(5) -0.0707(2) 0.7757(3) 0.0487(10) Uani 1 1 d . . .
C13 C 0.4097(5) -0.0560(2) 0.8444(3) 0.0569(11) Uani 1 1 d . . .
H13 H 0.3592 -0.0985 0.8681 0.068 Uiso 1 1 calc R . .
C14 C 0.3672(6) 0.0122(2) 0.8873(3) 0.0580(11) Uani 1 1 d . . .
C15 C 0.2547(6) 0.0151(3) 0.9566(3) 0.0666(13) Uani 1 1 d . . .
H15 H 0.1985 -0.0270 0.9783 0.080 Uiso 1 1 calc R . .
C16 C 0.2355(7) 0.0872(3) 0.9897(3) 0.0927(17) Uani 1 1 d . . .
H16 H 0.1647 0.0988 1.0357 0.111 Uiso 1 1 calc R . .
C17 C 0.3304(8) 0.1381(3) 0.9481(3) 0.0979(18) Uani 1 1 d . . .
H17 H 0.3342 0.1888 0.9631 0.117 Uiso 1 1 calc R . .
S21 S 0.62353(16) -0.49416(6) 0.71169(7) 0.0588(3) Uani 1 1 d . . .
S22 S 0.76613(17) -0.59353(6) 0.55823(8) 0.0736(4) Uani 1 1 d . . .
O21 O 0.6345(4) -0.29388(16) 0.5990(2) 0.0691(9) Uani 1 1 d . . .
H21 H 0.608(7) -0.253(2) 0.619(3) 0.104 Uiso 1 1 d . . .
O22 O 0.5376(4) -0.33227(14) 0.72760(18) 0.0617(8) Uani 1 1 d . . .
C21 C 0.5998(6) -0.3469(2) 0.6575(3) 0.0510(11) Uani 1 1 d . . .
C22 C 0.6474(5) -0.4227(2) 0.6315(3) 0.0466(10) Uani 1 1 d . . .
C23 C 0.6986(5) -0.4374(2) 0.5494(3) 0.0491(10) Uani 1 1 d . . .
H23 H 0.7020 -0.3953 0.5125 0.059 Uiso 1 1 calc R . .
C24 C 0.7492(5) -0.5066(2) 0.5080(3) 0.0508(10) Uani 1 1 d . . .
C25 C 0.7947(5) -0.5097(2) 0.4195(3) 0.0579(11) Uani 1 1 d . . .
H25 H 0.7946 -0.4683 0.3813 0.070 Uiso 1 1 calc R . .
C26 C 0.8406(6) -0.5832(3) 0.3954(3) 0.0799(15) Uani 1 1 d . . .
H26 H 0.8737 -0.5958 0.3388 0.096 Uiso 1 1 calc R . .
C27 C 0.8319(6) -0.6335(3) 0.4620(4) 0.0844(16) Uani 1 1 d . . .
H27 H 0.8586 -0.6842 0.4567 0.101 Uiso 1 1 calc R . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S11 S11 103.19(13) . 2_656 ?
C17 S12 C14 90.7(3) . . ?
O12 C11 O11 122.4(4) . . ?
O12 C11 C12 123.3(4) . . ?
O11 C11 C12 114.3(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 S11 122.7(3) . . ?
C11 C12 S11 116.2(3) . . ?
C12 C13 C14 132.2(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 S12 110.4(3) . . ?
C13 C14 S12 126.7(3) . . ?
C16 C15 C14 112.9(5) . . ?
C17 C16 C15 112.4(5) . . ?
C16 C17 S12 113.5(4) . . ?
C22 S21 S21 102.62(13) . 2_656 ?
C24 S22 C27 91.3(2) . . ?
O22 C21 O21 122.0(4) . . ?
O22 C21 C22 123.6(4) . . ?
O21 C21 C22 114.4(4) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 S21 122.2(3) . . ?
C21 C22 S21 116.2(3) . . ?
C22 C23 C24 131.8(4) . . ?
C25 C24 C23 122.5(4) . . ?
C25 C24 S22 111.2(3) . . ?
C23 C24 S22 126.3(3) . . ?
C24 C25 C26 111.6(4) . . ?
C27 C26 C25 113.4(4) . . ?
C26 C27 S22 112.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C12 1.774(4) . ?
S11 S11 2.070(2) 2_656 ?
S12 C17 1.711(5) . ?
S12 C14 1.723(4) . ?
O11 C11 1.320(5) . ?
O12 C11 1.214(4) . ?
C11 C12 1.458(5) . ?
C12 C13 1.353(5) . ?
C13 C14 1.422(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.388(6) . ?
C16 C17 1.340(6) . ?
S21 C22 1.767(4) . ?
S21 S21 2.069(2) 2_656 ?
S22 C24 1.717(4) . ?
S22 C27 1.717(5) . ?
O21 C21 1.329(4) . ?
O22 C21 1.215(4) . ?
C21 C22 1.456(5) . ?
C22 C23 1.346(5) . ?
C23 C24 1.445(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.409(6) . ?
C26 C27 1.342(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11 O22 0.77(4) 1.87(4) 2.630(4) 170(6) .
O21 H21 O12 0.82(4) 1.82(4) 2.635(4) 173(5) .
