#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300735.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_4300735
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_moiety         'C32 H31 Ag1 B1 N4 P1 S2'
_chemical_formula_sum            'C32 H31 Ag B N4 P S2'
_chemical_formula_weight         685.38
_chemical_name_common            '[Ag(PhBm)(PPh3)]'
_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                 98.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6397(3)
_cell_length_b                   17.6269(4)
_cell_length_c                   16.8142(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3118.00(14)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.46
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H31 Ag1 B1 N4 P1 S2'
_cod_database_code               4300735
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
C27 C -0.02665(17) 0.27896(10) 0.38744(11) 0.0195(4) Uani 1 1 d . . .
C1 C 0.08988(18) 0.11396(10) 0.08953(11) 0.0214(4) Uani 1 1 d . . .
C2 C 0.20311(19) 0.01795(12) 0.05307(11) 0.0263(4) Uani 1 1 d . . .
H2 H 0.2602 -0.0237 0.0559 0.032 Uiso 1 1 calc R . .
C3 C 0.1353(2) 0.04563(12) -0.01459(12) 0.0294(4) Uani 1 1 d . . .
H3 H 0.1353 0.0274 -0.0678 0.035 Uiso 1 1 calc R . .
C4 C -0.0208(2) 0.15271(13) -0.04629(13) 0.0409(6) Uani 1 1 d . . .
H4A H -0.0969 0.1637 -0.0219 0.061 Uiso 1 1 calc R . .
H4B H -0.0453 0.1257 -0.0972 0.061 Uiso 1 1 calc R . .
H4C H 0.0215 0.2004 -0.0564 0.061 Uiso 1 1 calc R . .
C5 C 0.12122(18) -0.07073(10) 0.24463(10) 0.0188(4) Uani 1 1 d . . .
C6 C 0.31996(19) -0.09440(11) 0.22598(11) 0.0249(4) Uani 1 1 d . . .
H6 H 0.4043 -0.0871 0.2153 0.03 Uiso 1 1 calc R . .
C7 C 0.2682(2) -0.16120(11) 0.24237(12) 0.0273(4) Uani 1 1 d . . .
H7 H 0.309 -0.2093 0.2456 0.033 Uiso 1 1 calc R . .
C8 C 0.0540(2) -0.20316(12) 0.27257(14) 0.0350(5) Uani 1 1 d . . .
H8A H 0.0431 -0.1985 0.3292 0.053 Uiso 1 1 calc R . .
H8B H 0.0858 -0.254 0.2628 0.053 Uiso 1 1 calc R . .
H8C H -0.028 -0.1951 0.2384 0.053 Uiso 1 1 calc R . .
C9 C 0.39418(17) 0.07120(10) 0.21505(11) 0.0204(4) Uani 1 1 d . . .
C10 C 0.44892(18) 0.10863(10) 0.15597(12) 0.0226(4) Uani 1 1 d . . .
H10 H 0.3986 0.1188 0.1055 0.027 Uiso 1 1 calc R . .
C11 C 0.5760(2) 0.13171(11) 0.16895(14) 0.0304(5) Uani 1 1 d . . .
H11 H 0.6107 0.1574 0.1275 0.036 Uiso 1 1 calc R . .
C12 C 0.6513(2) 0.11749(13) 0.24140(15) 0.0370(5) Uani 1 1 d . . .
H12 H 0.7381 0.1324 0.2499 0.044 Uiso 1 1 calc R . .
C13 C 0.5988(2) 0.08120(15) 0.30171(15) 0.0454(6) Uani 1 1 d . . .
H13 H 0.6494 0.0716 0.3522 0.054 Uiso 1 1 calc R . .
C14 C 0.4727(2) 0.05891(13) 0.28841(13) 0.0348(5) Uani 1 1 d . . .
H14 H 0.4383 0.0344 0.3306 0.042 Uiso 1 1 calc R . .
C15 C 0.15048(18) 0.16636(10) 0.46219(11) 0.0214(4) Uani 1 1 d . . .
C16 C 0.26427(18) 0.16300(11) 0.43056(12) 0.0258(4) Uani 1 1 d . . .
H16 H 0.2635 0.1687 0.3743 0.031 Uiso 1 1 calc R . .
C17 C 0.3785(2) 0.15134(12) 0.48055(14) 0.0322(5) Uani 1 1 d . . .
H17 H 0.4556 0.149 0.4585 0.039 Uiso 1 1 calc R . .
C18 C 0.3803(2) 0.14307(13) 0.56240(14) 0.0373(5) Uani 1 1 d . . .
H18 H 0.4586 0.1352 0.5967 0.045 Uiso 1 1 calc R . .
C19 C 0.2684(2) 0.14621(15) 0.59433(13) 0.0437(6) Uani 1 1 d . . .
H19 H 0.27 0.1406 0.6507 0.052 Uiso 1 1 calc R . .
C20 C 0.1537(2) 0.15754(13) 0.54487(12) 0.0341(5) Uani 1 1 d . . .
H20 H 0.077 0.1593 0.5674 0.041 Uiso 1 1 calc R . .
C21 C -0.11651(17) 0.14498(10) 0.45421(10) 0.0185(4) Uani 1 1 d . . .
C22 C -0.12814(18) 0.06726(11) 0.46491(12) 0.0240(4) Uani 1 1 d . . .
H22 H -0.0811 0.0331 0.4371 0.029 Uiso 1 1 calc R . .
C23 C -0.2081(2) 0.03941(11) 0.51603(13) 0.0307(5) Uani 1 1 d . . .
H23 H -0.2141 -0.0137 0.5241 0.037 Uiso 1 1 calc R . .
C24 C -0.2792(2) 0.08870(12) 0.55520(13) 0.0309(5) Uani 1 1 d . . .
H24 H -0.3335 0.0693 0.5904 0.037 Uiso 1 1 calc R . .
C25 C -0.27174(19) 0.16644(12) 0.54331(12) 0.0277(4) Uani 1 1 d . . .
H25 H -0.3221 0.2002 0.5693 0.033 Uiso 1 1 calc R . .
C26 C -0.19015(18) 0.19446(11) 0.49322(11) 0.0236(4) Uani 1 1 d . . .
H26 H -0.1842 0.2476 0.4853 0.028 Uiso 1 1 calc R . .
C28 C 0.03284(19) 0.32932(11) 0.44431(12) 0.0244(4) Uani 1 1 d . . .
H28 H 0.0984 0.3119 0.4848 0.029 Uiso 1 1 calc R . .
C29 C -0.0031(2) 0.40517(11) 0.44221(13) 0.0304(5) Uani 1 1 d . . .
H29 H 0.0377 0.4394 0.4815 0.037 Uiso 1 1 calc R . .
C30 C -0.0976(2) 0.43107(11) 0.38344(13) 0.0319(5) Uani 1 1 d . . .
H30 H -0.1221 0.4829 0.3824 0.038 Uiso 1 1 calc R . .
C31 C -0.1565(2) 0.38142(12) 0.32593(13) 0.0331(5) Uani 1 1 d . . .
H31 H -0.2219 0.3992 0.2855 0.04 Uiso 1 1 calc R . .
C32 C -0.1204(2) 0.30566(11) 0.32719(12) 0.0277(4) Uani 1 1 d . . .
H32 H -0.1597 0.272 0.2869 0.033 Uiso 1 1 calc R . .
Ag1 Ag 0.011251(13) 0.110862(8) 0.269533(8) 0.02226(5) Uani 1 1 d . . .
B1 B 0.2463(2) 0.04794(11) 0.20598(12) 0.0185(4) Uani 1 1 d . . .
N1 N 0.17601(14) 0.06026(8) 0.11813(9) 0.0189(3) Uani 1 1 d . . .
N2 N 0.06604(16) 0.10559(9) 0.00827(9) 0.0262(4) Uani 1 1 d . . .
N3 N 0.22907(14) -0.03769(8) 0.22733(9) 0.0188(3) Uani 1 1 d . . .
N4 N 0.14465(16) -0.14651(9) 0.25360(9) 0.0233(3) Uani 1 1 d . . .
P1 P 0.00149(4) 0.17701(3) 0.39327(3) 0.01730(10) Uani 1 1 d . . .
S1 S 0.01820(5) 0.18170(3) 0.14025(3) 0.02869(11) Uani 1 1 d . . .
S2 S -0.02323(5) -0.03103(3) 0.25221(3) 0.02589(11) Uani 1 1 d . . .
H1 H 0.2019 0.0824 0.2495 0.016(5) Uiso 1 1 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
C27 C28 1.386(3) . ?
C27 C32 1.393(3) . ?
C27 P1 1.8220(18) . ?
C1 N1 1.355(2) . ?
C1 N2 1.360(2) . ?
C1 S1 1.711(2) . ?
C2 C3 1.344(3) . ?
C2 N1 1.389(2) . ?
C3 N2 1.376(3) . ?
C4 N2 1.460(3) . ?
C5 N3 1.357(2) . ?
C5 N4 1.363(2) . ?
C5 S2 1.7107(19) . ?
C6 C7 1.346(3) . ?
C6 N3 1.393(2) . ?
C7 N4 1.381(3) . ?
C8 N4 1.457(2) . ?
C9 C10 1.391(3) . ?
C9 C14 1.400(3) . ?
C9 B1 1.611(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.377(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.384(3) . ?
C15 C20 1.394(3) . ?
C15 C16 1.395(3) . ?
C15 P1 1.8281(19) . ?
C16 C17 1.386(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.385(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.399(3) . ?
C21 P1 1.8247(19) . ?
C22 C23 1.387(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.388(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.389(3) . ?
Ag1 P1 2.4007(5) . ?
Ag1 S1 2.5175(5) . ?
Ag1 S2 2.5384(5) . ?
B1 N1 1.568(2) . ?
B1 N3 1.569(2) . ?
