#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/58/2005846.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_2005846
loop_
_publ_author_name
'Mallinson, P. R.'
'MacNicol, D. D.'
'McCormack, K. L.'
'Yufit, D. S.'
'Gall, J. H.'
'Henderson, R. K.'
_publ_contact_author
;
  Dr. P.R. Mallinson
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  U.K.
;
_publ_section_title
;
 Hexakis(mercaptomethyl)benzene: a Structure Possessing Well Ordered
 Homodromic [SH···S]₆ Interactions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              90
_journal_page_last               92
_journal_paper_doi               10.1107/S0108270196010499
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H18 S6'
_chemical_formula_sum            'C12 H18 S6'
_chemical_formula_weight         354.62
_chemical_name_systematic
;
hexakis[mercaptomethyl]benzene
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.088(2)
_cell_length_b                   16.088(2)
_cell_length_c                   5.197(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      19.21
_cell_measurement_theta_min      16.57
_cell_volume                     1164.9(3)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1995)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω-2θ
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2715
_diffrn_reflns_theta_max         49.92
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.847
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          1261
_reflns_number_total             2705
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1105.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.045P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.045P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2005846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.01629(13) 0.01306(13) 0.01758(13) 0.00551(10) 0.00250(10) 0.00281(10)
C1 0.0087(4) 0.0089(4) 0.0143(4) 0.0041(3) -0.0002(3) -0.0001(3)
C2 0.0108(4) 0.0095(4) 0.0157(5) 0.0040(3) 0.0001(3) -0.0007(3)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
S1 1 0.12756(2) 0.42611(2) -0.00817(6) 0.01645(8) Uani d S
C1 1 0.25648(7) 0.57146(7) -0.3339(2) 0.0108(2) Uani d C
C2 1 0.17428(8) 0.46913(8) -0.3324(2) 0.0125(2) Uani d C
H1 1 0.2075(17) 0.4515(17) 0.0875(46) 0.039(6) Uiso d H
H21 1 0.1199(12) 0.4625(13) -0.428(4) 0.013(4) Uiso d H
H22 1 0.1942(14) 0.4292(14) -0.405(4) 0.019(5) Uiso d H
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 S1 H1 . . 94.7(11) y
C1 C1 C1 15_554 14_454 120 y
C1 C1 C2 15_554 . 119.77(9) y
C1 C1 C2 14_454 . 120.23(9) n
C1 C2 S1 . . 112.72(8) y
S1 H1 S1 15_555 . 165.7(5) y
C1 C2 H21 . . 111.7(10) n
S1 C2 H21 . . 104.6(11) n
C1 C2 H22 . . 109.5(12) n
S1 C2 H22 . . 109.2(12) n
H21 C2 H22 . . 108.9(17) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . 1.8340(13) y
S1 H1 . 1.24(3) y
C1 C1 15_554 1.4074(10) y
C1 C1 14_454 1.4076(10) n
C1 C2 . 1.5107(15) y
C2 H21 . 0.97(2) n
C2 H22 . 0.93(2) n
