#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101094.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_7101094
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603197h
_journal_year                    2006
_chemical_formula_sum            'C24 H20 P2 Se3'
_chemical_formula_weight         607.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.562(5)
_cell_angle_beta                 100.360(5)
_cell_angle_gamma                110.862(4)
_cell_formula_units_Z            2
_cell_length_a                   9.279(3)
_cell_length_b                   11.260(3)
_cell_length_c                   13.075(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1161.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.736
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7101094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Se1 Se 1.09562(10) 0.30251(9) 0.55119(7) 0.0202(2) Uani 1 1 d . . .
Se2 Se 0.84020(9) -0.01136(8) 0.34812(7) 0.0159(2) Uani 1 1 d . . .
Se3 Se 0.67645(10) -0.06791(9) 0.04643(7) 0.0196(2) Uani 1 1 d . . .
P1 P 0.9115(2) 0.2161(2) 0.39582(18) 0.0157(4) Uani 1 1 d . . .
P2 P 0.6350(2) -0.1303(2) 0.17982(17) 0.0157(5) Uani 1 1 d . . .
C1 C 0.7314(9) 0.2438(8) 0.3957(7) 0.0172(17) Uani 1 1 d . . .
C2 C 0.6097(10) 0.2010(8) 0.2959(7) 0.0197(18) Uani 1 1 d . . .
H2 H 0.6227 0.1603 0.2258 0.024 Uiso 1 1 calc R . .
C3 C 0.4679(10) 0.2181(8) 0.2991(7) 0.0196(18) Uani 1 1 d . . .
H3 H 0.3820 0.1847 0.2314 0.024 Uiso 1 1 calc R . .
C4 C 0.4533(10) 0.2838(9) 0.4012(8) 0.024(2) Uani 1 1 d . . .
H4 H 0.3577 0.2965 0.4030 0.029 Uiso 1 1 calc R . .
C5 C 0.5731(10) 0.3299(9) 0.4980(7) 0.023(2) Uani 1 1 d . . .
H5 H 0.5618 0.3765 0.5670 0.028 Uiso 1 1 calc R . .
C6 C 0.7142(10) 0.3104(9) 0.4987(7) 0.023(2) Uani 1 1 d . . .
H6 H 0.7969 0.3415 0.5676 0.028 Uiso 1 1 calc R . .
C7 C 0.9797(9) 0.2705(8) 0.2892(7) 0.0173(17) Uani 1 1 d . . .
C8 C 0.9700(9) 0.3893(9) 0.2807(7) 0.0191(18) Uani 1 1 d . . .
H8 H 0.9157 0.4306 0.3234 0.023 Uiso 1 1 calc R . .
C9 C 1.0394(10) 0.4471(9) 0.2102(7) 0.0220(19) Uani 1 1 d . . .
H9 H 1.0334 0.5276 0.2049 0.026 Uiso 1 1 calc R . .
C10 C 1.1184(10) 0.3842(9) 0.1474(7) 0.025(2) Uani 1 1 d . . .
H10 H 1.1669 0.4228 0.0995 0.030 Uiso 1 1 calc R . .
C11 C 1.1262(10) 0.2672(10) 0.1547(7) 0.024(2) Uani 1 1 d . . .
H11 H 1.1788 0.2250 0.1110 0.029 Uiso 1 1 calc R . .
C12 C 1.0582(9) 0.2102(9) 0.2253(7) 0.0192(18) Uani 1 1 d . . .
H12 H 1.0651 0.1297 0.2300 0.023 Uiso 1 1 calc R . .
C13 C 0.4491(9) -0.1318(8) 0.2085(7) 0.0166(17) Uani 1 1 d . . .
C14 C 0.3226(10) -0.1535(9) 0.1201(7) 0.025(2) Uani 1 1 d . . .
H14 H 0.3341 -0.1668 0.0474 0.030 Uiso 1 1 calc R . .
C15 C 0.1773(10) -0.1557(9) 0.1386(8) 0.025(2) Uani 1 1 d . . .
H15 H 0.0902 -0.1701 0.0784 0.031 Uiso 1 1 calc R . .
C16 C 0.1611(10) -0.1369(9) 0.2439(8) 0.027(2) Uani 1 1 d . . .
H16 H 0.0619 -0.1401 0.2557 0.033 Uiso 1 1 calc R . .
C17 C 0.2874(10) -0.1134(9) 0.3327(8) 0.026(2) Uani 1 1 d . . .
H17 H 0.2759 -0.0986 0.4055 0.031 Uiso 1 1 calc R . .
C18 C 0.4312(10) -0.1114(9) 0.3153(7) 0.0208(18) Uani 1 1 d . . .
H18 H 0.5179 -0.0962 0.3761 0.025 Uiso 1 1 calc R . .
C19 C 0.6292(9) -0.2979(8) 0.1646(7) 0.0173(17) Uani 1 1 d . . .
C20 C 0.7104(10) -0.3491(9) 0.0975(7) 0.0196(18) Uani 1 1 d . . .
H20 H 0.7657 -0.2983 0.0585 0.024 Uiso 1 1 calc R . .
C21 C 0.7100(10) -0.4762(9) 0.0880(8) 0.026(2) Uani 1 1 d . . .
H21 H 0.7620 -0.5132 0.0401 0.031 Uiso 1 1 calc R . .
C22 C 0.6345(10) -0.5485(8) 0.1478(7) 0.0187(18) Uani 1 1 d . . .
H22 H 0.6370 -0.6337 0.1418 0.022 Uiso 1 1 calc R . .
C23 C 0.5554(10) -0.4974(8) 0.2160(7) 0.0181(18) Uani 1 1 d . . .
H23 H 0.5046 -0.5466 0.2576 0.022 Uiso 1 1 calc R . .
C24 C 0.5511(9) -0.3714(8) 0.2233(7) 0.0192(18) Uani 1 1 d . . .
H24 H 0.4946 -0.3366 0.2685 0.023 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
Se1 P1 2.106(2) . ?
Se2 P1 2.263(2) . ?
Se2 P2 2.293(2) . ?
Se3 P2 2.105(2) . ?
P1 C7 1.802(8) . ?
P1 C1 1.806(8) . ?
P2 C19 1.821(8) . ?
P2 C13 1.825(8) . ?
C1 C2 1.391(11) . ?
C1 C6 1.410(11) . ?
C2 C3 1.403(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(11) . ?
C7 C8 1.406(11) . ?
C8 C9 1.394(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.385(11) . ?
C13 C18 1.399(11) . ?
C14 C15 1.405(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.388(11) . ?
C19 C24 1.391(11) . ?
C20 C21 1.399(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10455951
