#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300732.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_4300732
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_moiety         'C24 H35 Ag1 B1 N6 P1 S3'
_chemical_formula_sum            'C24 H35 Ag B N6 P S3'
_chemical_formula_weight         638.29
_chemical_name_common            Ag(PhTm)(PEt3)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.936(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.180(5)
_cell_length_b                   29.852(5)
_cell_length_c                   10.498(5)
_cell_measurement_temperature    123(2)
_cell_volume                     2999(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.414
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H35 Ag1 B1 N6 P1 S3'
_cod_database_code               4300732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1 Ag 0.83306(3) 0.083454(8) 0.88512(2) 0.03585(10) Uani 1 1 d . . .
S1 S 0.83285(7) 0.05301(2) 0.65435(7) 0.02609(16) Uani 1 1 d . . .
S3 S 0.28303(7) 0.17470(2) 0.48988(8) 0.02649(17) Uani 1 1 d . . .
S2 S 0.58654(8) 0.10681(3) 0.81506(7) 0.03155(18) Uani 1 1 d . . .
P1 P 1.03636(10) 0.09442(4) 1.07873(9) 0.0485(3) Uani 1 1 d . . .
N3 N 0.5311(2) 0.10178(7) 0.5377(2) 0.0186(4) Uani 1 1 d . . .
N5 N 0.5691(2) 0.18382(7) 0.5992(2) 0.0197(5) Uani 1 1 d . . .
N1 N 0.7683(2) 0.14099(7) 0.5628(2) 0.0208(5) Uani 1 1 d . . .
N4 N 0.4388(2) 0.04860(8) 0.6228(2) 0.0257(5) Uani 1 1 d . . .
N6 N 0.4524(3) 0.22694(8) 0.6914(3) 0.0294(6) Uani 1 1 d . . .
C2 C 0.8425(3) 0.17688(9) 0.5358(3) 0.0260(6) Uani 1 1 d . . .
H2 H 0.8041 0.2051 0.5007 0.031 Uiso 1 1 calc R . .
C13 C 0.5600(3) 0.15720(9) 0.3538(3) 0.0222(6) Uani 1 1 d . . .
C9 C 0.4380(3) 0.19532(9) 0.5942(3) 0.0225(6) Uani 1 1 d . . .
N2 N 0.9873(2) 0.12124(8) 0.6128(2) 0.0257(5) Uani 1 1 d . . .
C5 C 0.5204(3) 0.08579(9) 0.6544(3) 0.0213(5) Uani 1 1 d . . .
B1 B 0.6028(3) 0.14555(10) 0.5134(3) 0.0188(6) Uiso 1 1 d . . .
C3 C 0.9769(3) 0.16500(10) 0.5676(3) 0.0301(7) Uani 1 1 d . . .
H3 H 1.0507 0.1832 0.5604 0.036 Uiso 1 1 calc R . .
C8 C 0.4046(3) 0.02019(11) 0.7194(4) 0.0376(8) Uani 1 1 d . . .
H8A H 0.4872 0.0028 0.7713 0.056 Uiso 1 1 calc R . .
H8B H 0.3289 -0.0003 0.6707 0.056 Uiso 1 1 calc R . .
H8C H 0.3748 0.0389 0.7813 0.056 Uiso 1 1 calc R . .
C11 C 0.5923(3) 0.23504(10) 0.7590(3) 0.0330(7) Uani 1 1 d . . .
H11 H 0.6308 0.2556 0.8314 0.04 Uiso 1 1 calc R . .
C10 C 0.6631(3) 0.20840(10) 0.7030(3) 0.0265(6) Uani 1 1 d . . .
H10 H 0.762 0.2066 0.7298 0.032 Uiso 1 1 calc R . .
C1 C 0.8593(3) 0.10659(9) 0.6092(3) 0.0216(6) Uani 1 1 d . . .
C18 C 0.6099(3) 0.12945(11) 0.2720(3) 0.0341(7) Uani 1 1 d . . .
H18 H 0.6639 0.1039 0.3116 0.041 Uiso 1 1 calc R . .
C4 C 1.1149(3) 0.09469(11) 0.6565(4) 0.0363(7) Uani 1 1 d . . .
H4A H 1.137 0.0861 0.7517 0.055 Uiso 1 1 calc R . .
H4B H 1.192 0.1124 0.6468 0.055 Uiso 1 1 calc R . .
H4C H 1.1016 0.0677 0.6006 0.055 Uiso 1 1 calc R . .
C17 C 0.5834(4) 0.13802(12) 0.1359(3) 0.0432(8) Uani 1 1 d . . .
H17 H 0.6177 0.1181 0.0838 0.052 Uiso 1 1 calc R . .
C16 C 0.5072(4) 0.17543(12) 0.0753(3) 0.0393(8) Uani 1 1 d . . .
H16 H 0.4881 0.1815 -0.0182 0.047 Uiso 1 1 calc R . .
C14 C 0.4850(3) 0.19475(10) 0.2908(3) 0.0276(6) Uani 1 1 d . . .
H14 H 0.4502 0.2148 0.3421 0.033 Uiso 1 1 calc R . .
C7 C 0.3964(3) 0.04127(10) 0.4859(3) 0.0320(7) Uani 1 1 d . . .
H7 H 0.338 0.0177 0.4375 0.038 Uiso 1 1 calc R . .
C6 C 0.4533(3) 0.07377(9) 0.4333(3) 0.0264(6) Uani 1 1 d . . .
H6 H 0.4423 0.0771 0.3402 0.032 Uiso 1 1 calc R . .
C15 C 0.4596(4) 0.20371(11) 0.1543(3) 0.0384(8) Uani 1 1 d . . .
H15 H 0.4085 0.2298 0.1147 0.046 Uiso 1 1 calc R . .
C12 C 0.3369(4) 0.24838(12) 0.7188(4) 0.0457(9) Uani 1 1 d . . .
H12A H 0.2738 0.2619 0.6353 0.068 Uiso 1 1 calc R . .
H12B H 0.373 0.2717 0.7876 0.068 Uiso 1 1 calc R . .
H12C H 0.2858 0.226 0.7518 0.068 Uiso 1 1 calc R . .
C24 C 1.2173(5) 0.03370(17) 1.0132(5) 0.0723(14) Uani 1 1 d . . .
C20 C 0.9207(5) 0.0654(3) 1.2741(5) 0.0889(19) Uani 1 1 d . . .
C22 C 1.0536(6) 0.18313(17) 0.9915(6) 0.0874(18) Uani 1 1 d . . .
C23B C 1.1538(7) 0.0410(2) 1.1190(6) 0.0370(15) Uani 0.5 1 d P . .
C19B C 0.9963(7) 0.0971(2) 1.2479(7) 0.0383(15) Uiso 0.5 1 d P . .
C19A C 1.0570(8) 0.0738(3) 1.2352(7) 0.0431(16) Uiso 0.5 1 d P . .
C23A C 1.2138(8) 0.0876(3) 1.0567(8) 0.0494(19) Uani 0.5 1 d P . .
C21A C 1.1392(9) 0.1380(3) 1.0803(8) 0.058(2) Uani 0.5 1 d P . .
C21B C 1.0547(9) 0.1613(3) 1.1068(8) 0.055(2) Uani 0.5 1 d P . .
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
Ag1 P1 2.3776(12) . ?
Ag1 S2 2.4630(14) . ?
Ag1 S1 2.5868(13) . ?
S1 C1 1.715(3) . ?
S3 C9 1.700(3) . ?
S2 C5 1.708(3) . ?
P1 C21A 1.665(7) . ?
P1 C19A 1.699(7) . ?
P1 C23A 1.908(8) . ?
P1 C23B 1.950(7) . ?
P1 C19B 1.954(7) . ?
P1 C21B 2.016(8) . ?
N3 C5 1.354(3) . ?
N3 C6 1.391(3) . ?
N3 B1 1.560(4) . ?
N5 C9 1.362(3) . ?
N5 C10 1.389(3) . ?
N5 B1 1.563(4) . ?
N1 C1 1.358(3) . ?
N1 C2 1.394(3) . ?
N1 B1 1.591(4) . ?
N4 C5 1.358(3) . ?
N4 C7 1.370(4) . ?
N4 C8 1.452(4) . ?
N6 C9 1.361(4) . ?
N6 C11 1.379(4) . ?
N6 C12 1.451(4) . ?
C2 C3 1.341(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.407(4) . ?
C13 B1 1.619(4) . ?
N2 C1 1.362(3) . ?
N2 C3 1.382(4) . ?
N2 C4 1.456(4) . ?
C11 C10 1.337(4) . ?
C18 C17 1.385(4) . ?
C17 C16 1.385(5) . ?
C16 C15 1.382(5) . ?
C14 C15 1.393(4) . ?
C7 C6 1.342(4) . ?
C24 C23B 1.479(8) . ?
C24 C23A 1.677(10) . ?
C20 C19B 1.306(9) . ?
C20 C19A 1.594(9) . ?
C22 C21B 1.372(11) . ?
C22 C21A 1.701(10) . ?
C23B C23A 1.734(11) . ?
C19B C19A 0.969(9) . ?
C23A C21A 1.739(13) . ?
C21A C21B 1.210(12) . ?
