#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061333.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_4061333
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030595h
_journal_year                    2004
_chemical_formula_sum            'C32 H24 P2 S2'
_chemical_formula_weight         534.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9841(18)
_cell_length_b                   19.670(4)
_cell_length_c                   8.8902(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1387.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.279
_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/c'
_cod_database_code               4061333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.17838(10) 0.31944(4) 0.44060(11) 0.0478(3) Uani 1 1 d . . .
S S 0.02752(11) 0.45335(5) 0.23404(11) 0.0574(3) Uani 1 1 d . . .
C1 C 0.1333(4) 0.37714(15) 0.2668(4) 0.0443(7) Uani 1 1 d . . .
C2 C 0.1724(4) 0.36618(17) 0.1382(4) 0.0562(9) Uani 1 1 d . . .
H2 H 0.2305 0.3280 0.1325 0.067 Uiso 1 1 calc R . .
C3 C 0.1171(5) 0.41770(19) 0.0152(4) 0.0604(9) Uani 1 1 d . . .
H3 H 0.1342 0.4167 -0.0801 0.072 Uiso 1 1 calc R . .
C4 C 0.0364(3) 0.46920(15) 0.0480(4) 0.0443(7) Uani 1 1 d . . .
C9 C -0.0207(4) 0.32134(16) 0.4508(4) 0.0490(7) Uani 1 1 d . . .
C10 C -0.1289(5) 0.2669(2) 0.3761(5) 0.0717(11) Uani 1 1 d . . .
H10 H -0.0968 0.2316 0.3281 0.086 Uiso 1 1 calc R . .
C11 C -0.2840(6) 0.2650(3) 0.3727(6) 0.0933(15) Uani 1 1 d . . .
H11 H -0.3563 0.2285 0.3224 0.112 Uiso 1 1 calc R . .
C12 C -0.3311(5) 0.3169(3) 0.4434(6) 0.0894(15) Uani 1 1 d . . .
H12 H -0.4358 0.3156 0.4408 0.107 Uiso 1 1 calc R . .
C13 C -0.2262(5) 0.3704(3) 0.5177(6) 0.0812(12) Uani 1 1 d . . .
H13 H -0.2593 0.4054 0.5659 0.097 Uiso 1 1 calc R . .
C14 C -0.0707(4) 0.3730(2) 0.5216(5) 0.0632(9) Uani 1 1 d . . .
H14 H 0.0005 0.4097 0.5724 0.076 Uiso 1 1 calc R . .
C15 C 0.3193(4) 0.36815(17) 0.6284(4) 0.0460(7) Uani 1 1 d . . .
C16 C 0.3506(5) 0.3446(2) 0.7881(4) 0.0631(9) Uani 1 1 d . . .
H16 H 0.2897 0.3078 0.7961 0.076 Uiso 1 1 calc R . .
C17 C 0.4706(5) 0.3750(2) 0.9343(5) 0.0796(13) Uani 1 1 d . . .
H17 H 0.4910 0.3583 1.0402 0.096 Uiso 1 1 calc R . .
C18 C 0.5604(5) 0.4299(3) 0.9248(6) 0.0936(15) Uani 1 1 d . . .
H18 H 0.6399 0.4509 1.0237 0.112 Uiso 1 1 calc R . .
C19 C 0.5320(5) 0.4534(3) 0.7693(6) 0.0983(16) Uani 1 1 d . . .
H19 H 0.5938 0.4901 0.7624 0.118 Uiso 1 1 calc R . .
C20 C 0.4122(5) 0.4231(2) 0.6218(5) 0.0722(11) Uani 1 1 d . . .
H20 H 0.3937 0.4399 0.5167 0.087 Uiso 1 1 calc R . .
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
P1 C1 1.804(3) . ?
P1 C15 1.824(3) . ?
P1 C9 1.833(3) . ?
S C4 1.722(3) . ?
S C1 1.725(3) . ?
C1 C2 1.361(4) . ?
C2 C3 1.400(5) . ?
C3 C4 1.355(4) . ?
C4 C4 1.449(6) 3_565 ?
C9 C14 1.377(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.380(6) . ?
C11 C12 1.365(7) . ?
C12 C13 1.360(6) . ?
C13 C14 1.382(5) . ?
C15 C20 1.383(5) . ?
C15 C16 1.391(4) . ?
C16 C17 1.377(5) . ?
C17 C18 1.374(6) . ?
C18 C19 1.363(7) . ?
C19 C20 1.382(5) . ?
