#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101153.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_4101153
loop_
_publ_author_name
'Miao, Qian'
'Chi, Xiaoliu'
'Zeis, Roswitha'
'Lefenfeld, Michael'
'Kloc, Christian'
'Siegrist, Theo'
'Steigerwald, Michael'
'Nuckolls, Colin'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C28 H16 S2.75'
_chemical_formula_sum            'C28 H16 S2.75'
_chemical_formula_weight         440.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.014(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5561(8)
_cell_length_b                   17.312(2)
_cell_length_c                   8.2565(9)
_cell_measurement_temperature    293
_cell_volume                     1074.1(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.362
_oxford_refine_ls_scale          1.76(2)
_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/a'
_cod_database_code               4101153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.6365(4) 0.00157(18) -0.1060(4) 0.0412 1.0000 Uani . . . . . .
C2 C 0.6371(4) -0.05628(18) 0.0198(4) 0.0409 1.0000 Uani . . . . . .
C3 C 0.4968(4) 0.05607(18) -0.1254(4) 0.0416 1.0000 Uani . . . . . .
C4 C 0.4881(4) 0.11146(18) -0.2648(4) 0.0433 1.0000 Uani . . . . . .
S5 S 0.5895(2) 0.19335(10) -0.2693(2) 0.0838 0.6880 Uani . . . . . .
C6 C 0.5185(5) 0.2186(2) -0.4471(5) 0.0728 1.0000 Uani . . . . . .
C7 C 0.4095(5) 0.1683(3) -0.5284(5) 0.0731 1.0000 Uani . . . . . .
C9 C 0.7758(5) -0.11268(18) 0.0325(4) 0.0489 1.0000 Uani . . . . . .
C10 C 0.9098(4) -0.11248(19) -0.0727(4) 0.0460 1.0000 Uani . . . . . .
C11 C 0.9130(4) -0.0526(2) -0.1907(4) 0.0439 1.0000 Uani . . . . . .
C12 C 0.7766(5) 0.00314(19) -0.2078(4) 0.0484 1.0000 Uani . . . . . .
C13 C 1.0543(5) -0.0512(2) -0.2921(4) 0.0581 1.0000 Uani . . . . . .
C14 C 1.1827(5) -0.1064(3) -0.2803(5) 0.0658 1.0000 Uani . . . . . .
C15 C 1.1786(5) -0.1663(2) -0.1651(5) 0.0641 1.0000 Uani . . . . . .
C16 C 1.0479(5) -0.16955(19) -0.0643(4) 0.0566 1.0000 Uani . . . . . .
S13 S 0.3684(2) 0.09429(11) -0.43081(19) 0.0919 0.6880 Uani . . . . . .
H91 H 0.7738 -0.1523 0.1153 0.0896 1.0000 Uiso . . . . . .
H121 H 0.7784 0.0448 -0.2879 0.0909 1.0000 Uiso . . . . . .
H131 H 1.0556 -0.0092 -0.3764 0.1018 1.0000 Uiso . . . . . .
H141 H 1.2802 -0.1051 -0.3500 0.1111 1.0000 Uiso . . . . . .
H151 H 1.2703 -0.2054 -0.1616 0.1111 1.0000 Uiso . . . . . .
H161 H 1.0469 -0.2108 0.0192 0.1018 1.0000 Uiso . . . . . .
H71 H 0.3585 0.1768 -0.6449 0.1045 0.5000 Uiso . . . . . .
H61 H 0.5540 0.2690 -0.4911 0.1215 0.5000 Uiso . . . . . .
H51 H 0.6730 0.2202 -0.1842 0.0998 0.5000 Uiso . . . . . .
H132 H 0.2886 0.0490 -0.4636 0.1091 0.5000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.442(4) yes
C1 . C3 . 1.412(4) yes
C1 . C12 . 1.419(4) yes
C2 . C3 2_655 1.403(4) yes
C2 . C9 . 1.428(4) yes
C3 . C4 . 1.494(4) yes
C4 . S5 . 1.614(3) yes
C4 . S13 . 1.589(3) yes
S5 . C6 . 1.571(4) yes
S5 . H51 . 1.008 no
C6 . C7 . 1.330(5) yes
C6 . H61 . 0.993 no
C7 . S13 . 1.562(4) yes
C7 . H71 . 1.009 no
C9 . C10 . 1.402(4) yes
C9 . H91 . 0.970 no
C10 . C11 . 1.424(4) yes
C10 . C16 . 1.433(4) yes
C11 . C12 . 1.409(4) yes
C11 . C13 . 1.425(4) yes
C12 . H121 . 0.979 no
C13 . C14 . 1.357(4) yes
C13 . H131 . 1.008 no
C14 . C15 . 1.410(5) yes
C14 . H141 . 0.982 no
C15 . C16 . 1.358(4) yes
C15 . H151 . 0.967 no
C16 . H161 . 0.993 no
S13 . H132 . 1.009 no
