#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300734.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_4300734
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052032z
_journal_year                    2006
_chemical_formula_moiety         'C32 H31 B1 Cu1 N4 P1 S2'
_chemical_formula_sum            'C32 H31 B Cu N4 P S2'
_chemical_formula_weight         641.05
_chemical_name_common            '[Cu(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                 97.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4991(3)
_cell_length_b                   17.4448(4)
_cell_length_c                   16.6193(5)
_cell_measurement_temperature    123(2)
_cell_volume                     3019.08(14)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.41
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H31 B1 Cu1 N4 P1 S2'
_cod_database_code               4300734
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
S2 S -0.03316(7) 0.51409(4) 0.75521(5) 0.02460(18) Uani 1 1 d . . .
H1 H 0.1827 0.4023 0.7421 0.014(7) Uiso 1 1 d . . .
Cu1 Cu 0.01952(3) 0.384950(19) 0.76572(2) 0.02078(11) Uani 1 1 d . . .
P1 P 0.01016(7) 0.32322(4) 0.88137(4) 0.01845(17) Uani 1 1 d . . .
S1 S -0.00022(8) 0.31776(4) 0.64646(5) 0.02704(19) Uani 1 1 d . . .
N4 N 0.1258(2) 0.63705(13) 0.75459(14) 0.0226(6) Uani 1 1 d . . .
N3 N 0.2197(2) 0.52985(13) 0.72743(14) 0.0197(5) Uani 1 1 d . . .
C7 C 0.2496(3) 0.65529(16) 0.74237(18) 0.0244(7) Uani 1 1 d . . .
H7 H 0.2871 0.7049 0.7455 0.029 Uiso 1 1 calc R . .
C16 C 0.2740(3) 0.34169(16) 0.92336(19) 0.0236(7) Uani 1 1 d . . .
H16 H 0.2779 0.3378 0.8667 0.028 Uiso 1 1 calc R . .
C22 C -0.1877(3) 0.30297(17) 0.98261(18) 0.0241(7) Uani 1 1 d . . .
H22 H -0.1841 0.2496 0.9716 0.029 Uiso 1 1 calc R . .
C11 C 0.5990(3) 0.42038(18) 0.7983(2) 0.0329(8) Uani 1 1 d . . .
H11 H 0.6497 0.4334 0.8479 0.04 Uiso 1 1 calc R . .
C15 C 0.1566(3) 0.33458(15) 0.95318(17) 0.0193(6) Uani 1 1 d . . .
C9 C 0.3915(3) 0.42290(15) 0.71391(17) 0.0200(6) Uani 1 1 d . . .
C25 C -0.2019(3) 0.45838(17) 1.01313(18) 0.0262(7) Uani 1 1 d . . .
H25 H -0.2073 0.5118 1.0233 0.031 Uiso 1 1 calc R . .
C26 C -0.1224(3) 0.43197(16) 0.95893(18) 0.0231(7) Uani 1 1 d . . .
H26 H -0.0745 0.4674 0.9315 0.028 Uiso 1 1 calc R . .
C6 C 0.3071(3) 0.58969(16) 0.72531(17) 0.0235(7) Uani 1 1 d . . .
H6 H 0.393 0.5848 0.7137 0.028 Uiso 1 1 calc R . .
C21 C -0.1121(3) 0.35351(16) 0.94423(16) 0.0180(6) Uani 1 1 d . . .
C27 C -0.0174(3) 0.21983(15) 0.87738(17) 0.0191(6) Uani 1 1 d . . .
C20 C 0.1540(3) 0.34021(18) 1.03660(18) 0.0290(7) Uani 1 1 d . . .
H20 H 0.0747 0.3354 1.0579 0.035 Uiso 1 1 calc R . .
C3 C 0.1297(3) 0.44527(17) 0.48323(19) 0.0278(7) Uani 1 1 d . . .
H3 H 0.131 0.4626 0.4291 0.033 Uiso 1 1 calc R . .
N1 N 0.1716(2) 0.43105(13) 0.61680(14) 0.0201(5) Uani 1 1 d . . .
N2 N 0.0514(2) 0.38918(14) 0.50870(14) 0.0248(6) Uani 1 1 d . . .
C1 C 0.0763(3) 0.38124(16) 0.59029(17) 0.0217(6) Uani 1 1 d . . .
C18 C 0.3814(3) 0.36015(17) 1.0583(2) 0.0316(8) Uani 1 1 d . . .
H18 H 0.4578 0.3692 1.0942 0.038 Uiso 1 1 calc R . .
C14 C 0.4495(3) 0.38320(15) 0.65509(18) 0.0220(6) Uani 1 1 d . . .
H14 H 0.3993 0.3695 0.6056 0.026 Uiso 1 1 calc R . .
C5 C 0.1081(3) 0.56020(15) 0.74579(16) 0.0201(6) Uani 1 1 d . . .
C12 C 0.6541(3) 0.38179(17) 0.73806(19) 0.0292(7) Uani 1 1 d . . .
H12 H 0.7425 0.3685 0.7459 0.035 Uiso 1 1 calc R . .
C31 C -0.0022(3) 0.09462(16) 0.93924(19) 0.0265(7) Uani 1 1 d . . .
H31 H 0.0349 0.0616 0.9813 0.032 Uiso 1 1 calc R . .
C10 C 0.4701(3) 0.43981(17) 0.78587(19) 0.0270(7) Uani 1 1 d . . .
H10 H 0.4339 0.4656 0.8279 0.032 Uiso 1 1 calc R . .
C13 C 0.5790(3) 0.36326(16) 0.6673(2) 0.0279(7) Uani 1 1 d . . .
H13 H 0.6156 0.3365 0.626 0.033 Uiso 1 1 calc R . .
B1 B 0.2404(3) 0.44393(18) 0.7049(2) 0.0209(7) Uani 1 1 d . . .
C23 C -0.2677(3) 0.32936(17) 1.03647(19) 0.0278(7) Uani 1 1 d . . .
H23 H -0.3185 0.2943 1.0624 0.033 Uiso 1 1 calc R . .
C32 C 0.0363(3) 0.17046(16) 0.93825(17) 0.0223(7) Uani 1 1 d . . .
H32 H 0.1 0.189 0.9795 0.027 Uiso 1 1 calc R . .
C29 C -0.1464(3) 0.11471(17) 0.81791(19) 0.0275(7) Uani 1 1 d . . .
H29 H -0.209 0.0957 0.7764 0.033 Uiso 1 1 calc R . .
C30 C -0.0942(3) 0.06657(16) 0.87954(19) 0.0265(7) Uani 1 1 d . . .
H30 H -0.1214 0.0147 0.8809 0.032 Uiso 1 1 calc R . .
C24 C -0.2734(3) 0.40767(18) 1.05258(18) 0.0280(7) Uani 1 1 d . . .
H24 H -0.3264 0.426 1.0907 0.034 Uiso 1 1 calc R . .
C28 C -0.1076(3) 0.19110(16) 0.81633(18) 0.0242(7) Uani 1 1 d . . .
H28 H -0.1429 0.2236 0.7733 0.029 Uiso 1 1 calc R . .
C2 C 0.2036(3) 0.47061(17) 0.54947(18) 0.0259(7) Uani 1 1 d . . .
H2 H 0.2675 0.5093 0.5504 0.031 Uiso 1 1 calc R . .
C8 C 0.0286(3) 0.69152(17) 0.7734(2) 0.0351(8) Uani 1 1 d . . .
H8A H -0.0555 0.6761 0.7455 0.053 Uiso 1 1 calc R . .
H8B H 0.0501 0.7428 0.7551 0.053 Uiso 1 1 calc R . .
H8C H 0.0257 0.6923 0.8321 0.053 Uiso 1 1 calc R . .
C19 C 0.2651(3) 0.35270(19) 1.0885(2) 0.0359(8) Uani 1 1 d . . .
H19 H 0.2619 0.3562 1.1453 0.043 Uiso 1 1 calc R . .
C17 C 0.3857(3) 0.35443(17) 0.9761(2) 0.0291(7) Uani 1 1 d . . .
H17 H 0.4655 0.3592 0.9554 0.035 Uiso 1 1 calc R . .
C4 C -0.0447(3) 0.34579(19) 0.45656(19) 0.0362(8) Uani 1 1 d . . .
H4A H -0.0041 0.301 0.4349 0.054 Uiso 1 1 calc R . .
H4B H -0.0822 0.3783 0.4116 0.054 Uiso 1 1 calc R . .
H4C H -0.1123 0.3288 0.488 0.054 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
S2 C5 1.712(3) . ?
S2 Cu1 2.3210(8) . ?
Cu1 P1 2.2163(8) . ?
Cu1 S1 2.2892(8) . ?
P1 C27 1.826(3) . ?
P1 C21 1.833(3) . ?
P1 C15 1.833(3) . ?
S1 C1 1.713(3) . ?
N4 C5 1.359(3) . ?
N4 C7 1.378(4) . ?
N4 C8 1.457(4) . ?
N3 C5 1.355(3) . ?
N3 C6 1.393(3) . ?
N3 B1 1.567(4) . ?
C7 C6 1.341(4) . ?
C16 C17 1.390(4) . ?
C16 C15 1.392(4) . ?
C22 C23 1.382(4) . ?
C22 C21 1.394(4) . ?
C11 C10 1.384(4) . ?
C11 C12 1.393(4) . ?
C15 C20 1.394(4) . ?
C9 C10 1.395(4) . ?
C9 C14 1.399(4) . ?
C9 B1 1.617(4) . ?
C25 C24 1.379(4) . ?
C25 C26 1.383(4) . ?
C26 C21 1.397(4) . ?
C27 C28 1.390(4) . ?
C27 C32 1.392(4) . ?
C20 C19 1.377(4) . ?
C3 C2 1.339(4) . ?
C3 N2 1.379(4) . ?
N1 C1 1.356(4) . ?
N1 C2 1.392(4) . ?
N1 B1 1.564(4) . ?
N2 C1 1.355(4) . ?
N2 C4 1.455(4) . ?
C18 C17 1.376(4) . ?
C18 C19 1.384(4) . ?
C14 C13 1.393(4) . ?
C12 C13 1.369(4) . ?
C31 C32 1.384(4) . ?
C31 C30 1.383(4) . ?
C23 C24 1.395(4) . ?
C29 C30 1.382(4) . ?
C29 C28 1.395(4) . ?
