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#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100686.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_8100686
loop_
_publ_author_name
'Yapo, Y. M.'
'Tenon, J. A.'
'Aycard, J. P.'
_publ_section_title
;
Crystal structure of (N,N-dimethylvinyl)triphenylphosphonium thiocyanate, 
[(CH₃)₂N(C₂H₂)P(C₆H₅)₃](SCN)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              389
_journal_page_last               390
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C23 H23 N2 P S'
_chemical_formula_structural     '[(CH3)2 N(C2 H2) P(C6 H5)3] (SCN) '
_chemical_formula_sum            'C23 H23 N2 P S'
_chemical_formula_weight         390.46
_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                 96.79(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.116(4)
_cell_length_b                   12.099(3)
_cell_length_c                   15.458(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2064.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.256
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100686
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.27490(8) 0.01516(8) 0.81964(6) 0.0344(4) Uani 1 4 e d . . .
N1 N 0.5114(3) 0.2499(3) 0.8976(2) 0.0490(9) Uani 1 4 e d . . .
N2 N 0.3320(4) 0.4287(4) 0.6771(3) 0.0793(12) Uani 1 4 e d . . .
S S 0.15063(10) 0.36445(10) 0.77548(7) 0.0602(4) Uani 1 4 e d . . .
C1 C 0.2817(3) -0.1308(3) 0.8395(2) 0.0359(9) Uani 1 4 e d . . .
C2 C 0.3889(4) -0.1886(3) 0.8389(3) 0.0547(12) Uani 1 4 e d . . .
H2 H 0.4607 -0.1514 0.8332 0.066 Uiso 1 4 e calc R . .
C3 C 0.3882(4) -0.3026(4) 0.8470(3) 0.0707(14) Uani 1 4 e d . . .
H3 H 0.4600 -0.3417 0.8461 0.085 Uiso 1 4 e calc R . .
C4 C 0.2848(5) -0.3579(4) 0.8563(3) 0.0609(12) Uani 1 4 e d . . .
H4 H 0.2859 -0.4345 0.8619 0.073 Uiso 1 4 e calc R . .
C5 C 0.1790(4) -0.3011(4) 0.8574(2) 0.0492(11) Uani 1 4 e d . . .
H5 H 0.1080 -0.3392 0.8640 0.059 Uiso 1 4 e calc R . .
C6 C 0.1768(4) -0.1883(3) 0.8489(2) 0.0423(10) Uani 1 4 e d . . .
H6 H 0.1041 -0.1503 0.8495 0.051 Uiso 1 4 e calc R . .
C7 C 0.1538(3) 0.0716(3) 0.8719(2) 0.0322(9) Uani 1 4 e d . . .
C8 C 0.1699(3) 0.0895(3) 0.9609(2) 0.0417(10) Uani 1 4 e d . . .
H8 H 0.2440 0.0733 0.9929 0.050 Uiso 1 4 e calc R . .
C9 C 0.0772(4) 0.1310(3) 1.0023(2) 0.0467(10) Uani 1 4 e d . . .
H9 H 0.0886 0.1437 1.0620 0.056 Uiso 1 4 e calc R . .
C10 C -0.0329(4) 0.1536(3) 0.9549(3) 0.0500(11) Uani 1 4 e d . . .
H10 H -0.0957 0.1823 0.9828 0.060 Uiso 1 4 e calc R . .
C11 C -0.0505(4) 0.1343(3) 0.8672(3) 0.0515(11) Uani 1 4 e d . . .
H11 H -0.1255 0.1487 0.8358 0.062 Uiso 1 4 e calc R . .
C12 C 0.0424(3) 0.0935(3) 0.8254(2) 0.0418(10) Uani 1 4 e d . . .
H12 H 0.0303 0.0806 0.7657 0.050 Uiso 1 4 e calc R . .
C13 C 0.2375(3) 0.0301(3) 0.7035(2) 0.0351(9) Uani 1 4 e d . . .
C14 C 0.2788(4) 0.1219(3) 0.6630(3) 0.0480(11) Uani 1 4 e d . . .
H14 H 0.3252 0.1747 0.6956 0.058 Uiso 1 4 e calc R . .
C15 C 0.2513(4) 0.1355(4) 0.5740(3) 0.0633(13) Uani 1 4 e d . . .
H15 H 0.2792 0.1974 0.5468 0.076 Uiso 1 4 e calc R . .
C16 C 0.1833(5) 0.0581(5) 0.5261(3) 0.0680(14) Uani 1 4 e d . . .
H16 H 0.1653 0.0673 0.4662 0.082 Uiso 1 4 e calc R . .
C17 C 0.1416(4) -0.0322(4) 0.5654(3) 0.0617(13) Uani 1 4 e d . . .
H17 H 0.0952 -0.0845 0.5323 0.074 Uiso 1 4 e calc R . .
C18 C 0.1678(3) -0.0466(4) 0.6541(2) 0.0498(11) Uani 1 4 e d . . .
H18 H 0.1384 -0.1082 0.6808 0.060 Uiso 1 4 e calc R . .
C19 C 0.4108(3) 0.0783(3) 0.8566(2) 0.0401(10) Uani 1 4 e d . . .
H19 H 0.4818 0.0371 0.8644 0.048 Uiso 1 4 e calc R . .
C20 C 0.4134(3) 0.1883(3) 0.8740(2) 0.0411(10) Uani 1 4 e d . . .
H20 H 0.3392 0.2245 0.8690 0.049 Uiso 1 4 e calc R . .
C21 C 0.5013(4) 0.3684(3) 0.9090(3) 0.0644(13) Uani 1 4 e d . . .
H21A H 0.5802 0.3989 0.9264 0.077 Uiso 1 4 e calc R . .
H21B H 0.4495 0.3833 0.9531 0.077 Uiso 1 4 e calc R . .
H21C H 0.4676 0.4014 0.8551 0.077 Uiso 1 4 e calc R . .
C22 C 0.6308(3) 0.2019(4) 0.9080(3) 0.0672(13) Uani 1 4 e d . . .
H22A H 0.6895 0.2578 0.9264 0.081 Uiso 1 4 e calc R . .
H22B H 0.6479 0.1714 0.8534 0.081 Uiso 1 4 e calc R . .
H22C H 0.6346 0.1444 0.9510 0.081 Uiso 1 4 e calc R . .
C23 C 0.2573(4) 0.4032(3) 0.7179(3) 0.0497(11) Uani 1 4 e d . . .
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
P C19 1.728(4) . ?
P C7 1.786(4) . ?
P C1 1.793(4) . ?
P C13 1.803(4) . ?
N1 C20 1.335(5) . ?
N1 C22 1.440(5) . ?
N1 C21 1.450(5) . ?
N2 C23 1.143(5) . ?
S C23 1.633(5) . ?
C1 C6 1.380(5) . ?
C1 C2 1.383(5) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(5) . ?
C13 C18 1.380(5) . ?
C14 C15 1.383(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.357(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653823
