#------------------------------------------------------------------------------
#$Date: 2015-12-10 15:27:30 +0100 (jue 10 de dic de 2015) $
#$Revision: 171425 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117753.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_7117753
loop_
_publ_author_name
'Sajesh P. Thomas'
'R. Sathishkumar'
'T. N. Guru Row'
_publ_section_title
;
 Organic alloys of room temperature liquids thiophenol and selenophenol
;
_journal_name_full               Chem.Commun.
_journal_page_first              14255
_journal_paper_doi               10.1039/C5cc03322E
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H6 S'
_chemical_formula_sum            'C6 H6 S'
_chemical_formula_weight         110.18
_chemical_name_common            thiophenol
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2bc 2n'
_symmetry_space_group_name_H-M   'P n a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1905(10)
_cell_length_b                   11.4643(15)
_cell_length_c                   13.8150(18)
_cell_measurement_reflns_used    11427
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1138.8(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11427
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                1203
_reflns_number_total             1246
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc03322e2.cif
_cod_data_source_block           phs
_cod_database_code               7117753
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2-y,1/2+z
4 1/2-x,y,-z
5 -x,-y,-z
6 1/2-x,1/2+y,1/2+z
7 x,1/2+y,1/2-z
8 1/2+x,-y,z
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
C1 C 0.0568(5) 0.3803(3) 0.2716(3) 0.0184(7) Uani 1 1 d D . .
C2 C 0.1219(5) 0.2799(3) 0.2265(3) 0.0246(8) Uani 1 1 d D . .
H2 H 0.1864 0.2240 0.2619 0.030 Uiso 1 1 calc R . .
C3 C 0.0901(6) 0.2637(3) 0.1287(3) 0.0299(9) Uani 1 1 d . . .
H3 H 0.1370 0.1979 0.0978 0.036 Uiso 1 1 calc R . .
C6 C -0.0431(5) 0.4623(3) 0.2191(3) 0.0201(7) Uani 1 1 d . . .
H6 H -0.0871 0.5293 0.2493 0.024 Uiso 1 1 calc R . .
C5 C -0.0767(6) 0.4439(3) 0.1223(3) 0.0262(9) Uani 1 1 d . . .
H5 H -0.1442 0.4987 0.0872 0.031 Uiso 1 1 calc R . .
C4 C -0.0111(6) 0.3447(4) 0.0764(3) 0.0301(9) Uani 1 1 d . . .
H4 H -0.0348 0.3326 0.0110 0.036 Uiso 1 1 calc R . .
S1 S 0.09981(15) 0.40337(9) 0.39665(7) 0.0287(3) Uani 1 1 d D . .
H1 H 0.251(4) 0.461(3) 0.419(2) 0.034 Uiso 1 1 d 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
C1 0.0171(17) 0.0200(16) 0.0181(17) 0.0032(13) 0.0002(13) -0.0036(13)
C2 0.0258(19) 0.0165(16) 0.032(2) 0.0024(14) -0.0011(16) 0.0013(14)
C3 0.036(2) 0.0211(18) 0.033(2) -0.0084(16) 0.0083(18) -0.0054(17)
C6 0.0186(17) 0.0158(15) 0.0258(18) 0.0027(13) 0.0019(14) 0.0011(14)
C5 0.025(2) 0.0262(18) 0.0271(19) 0.0109(16) -0.0089(16) -0.0048(16)
C4 0.039(2) 0.035(2) 0.0163(17) -0.0020(16) -0.0008(17) -0.0143(18)
S1 0.0366(6) 0.0327(6) 0.0168(5) 0.0019(4) -0.0033(4) -0.0027(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'
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
C6 C1 C2 120.0(3) . .
C6 C1 S1 119.9(3) . .
C2 C1 S1 120.1(3) . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C6 C1 119.7(3) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
C6 C5 C4 120.7(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C1 S1 H1 116.8(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.387(5) .
C1 C2 1.390(5) .
C1 S1 1.774(4) .
C2 C3 1.384(6) .
C2 H2 0.9300 .
C3 C4 1.383(6) .
C3 H3 0.9300 .
C6 C5 1.376(6) .
C6 H6 0.9300 .
C5 C4 1.385(6) .
C5 H5 0.9300 .
C4 H4 0.9300 .
S1 H1 1.314(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1.5(6) . . . .
S1 C1 C2 C3 -179.0(3) . . . .
C1 C2 C3 C4 -2.2(6) . . . .
C2 C1 C6 C5 -0.3(5) . . . .
S1 C1 C6 C5 -179.8(3) . . . .
C1 C6 C5 C4 -0.3(6) . . . .
C2 C3 C4 C5 1.6(6) . . . .
C6 C5 C4 C3 -0.3(6) . . . .
