#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101361.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_8101361
loop_
_publ_author_name
'Stumpf, Klaus'
'Blachnik, Roger'
'Roth, Georg'
'Kastner, Guido'
_publ_section_title
;
Crystal structure of pentachloro(triphenylphosphinesulfide)niobium
(V), NbCl₅(Ph₃PS)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              589
_journal_page_last               590
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         NbCl5[(C6H5)3PS]
_chemical_formula_sum            'C18 H15 Cl5 Nb P S'
_chemical_formula_weight         564.49
_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                88.90
_cell_angle_beta                 70.25
_cell_angle_gamma                72.96
_cell_formula_units_Z            2
_cell_length_a                   9.944(2)
_cell_length_b                   10.179(2)
_cell_length_c                   11.893(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1079.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.738
_cod_database_code               8101361
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.75872(3) 0.25522(2) 0.69951(3) 0.03149(9) Uani 1 2 i d . . .
Cl1 Cl 0.92140(10) 0.03484(7) 0.65677(9) 0.0604(3) Uani 1 2 i d . . .
Cl3 Cl 0.80626(11) 0.27998(8) 0.87496(8) 0.0547(2) Uani 1 2 i d . . .
Cl2 Cl 0.91983(9) 0.37788(7) 0.60401(8) 0.0446(2) Uani 1 2 i d . . .
Cl4 Cl 0.54787(10) 0.18552(7) 0.79963(8) 0.0487(2) Uani 1 2 i d . . .
Cl5 Cl 0.71285(10) 0.23504(7) 0.51956(7) 0.0490(2) Uani 1 2 i d . . .
S1 S 0.53908(8) 0.48707(6) 0.76366(7) 0.03244(17) Uani 1 2 i d . . .
P1 P 0.60057(8) 0.66202(6) 0.73850(6) 0.02653(16) Uani 1 2 i d . . .
C1 C 0.4336(3) 0.8011(2) 0.8173(2) 0.0278(6) Uani 1 2 i d . . .
C2 C 0.3113(3) 0.8227(3) 0.7795(3) 0.0424(8) Uani 1 2 i d . . .
H2 H 0.3160 0.7639 0.7184 0.051 Uiso 1 2 i calc R . .
C3 C 0.1834(3) 0.9310(3) 0.8325(3) 0.0455(8) Uani 1 2 i d . . .
H3 H 0.1016 0.9451 0.8074 0.055 Uiso 1 2 i calc R . .
C4 C 0.1761(3) 1.0187(3) 0.9226(3) 0.0396(7) Uani 1 2 i d . . .
H4 H 0.0901 1.0927 0.9571 0.047 Uiso 1 2 i calc R . .
C5 C 0.2950(3) 0.9973(3) 0.9616(3) 0.0401(7) Uiso 1 2 i d . . .
H5 H 0.2889 1.0555 1.0237 0.048 Uiso 1 2 i calc R . .
C6 C 0.4245(3) 0.8886(2) 0.9084(3) 0.0345(7) Uani 1 2 i d . . .
H6 H 0.5057 0.8748 0.9342 0.041 Uiso 1 2 i calc R . .
C7 C 0.6534(3) 0.7038(2) 0.5853(2) 0.0281(6) Uani 1 2 i d . . .
C8 C 0.6659(4) 0.8351(3) 0.5613(3) 0.0422(8) Uani 1 2 i d . . .
H8 H 0.6506 0.8981 0.6234 0.051 Uiso 1 2 i calc R . .
C9 C 0.7013(4) 0.8711(3) 0.4444(3) 0.0514(9) Uani 1 2 i d . . .
H9 H 0.7123 0.9578 0.4275 0.062 Uiso 1 2 i calc R . .
C10 C 0.7199(4) 0.7803(3) 0.3547(3) 0.0494(8) Uiso 1 2 i d . . .
H10 H 0.7420 0.8062 0.2767 0.059 Uiso 1 2 i calc R . .
C11 C 0.7069(4) 0.6506(3) 0.3764(3) 0.0465(8) Uani 1 2 i d . . .
H11 H 0.7210 0.5892 0.3136 0.056 Uiso 1 2 i calc R . .
C12 C 0.6725(3) 0.6122(3) 0.4929(3) 0.0350(7) Uani 1 2 i d . . .
H12 H 0.6623 0.5251 0.5087 0.042 Uiso 1 2 i calc R . .
C13 C 0.7436(3) 0.6615(2) 0.7996(3) 0.0297(6) Uani 1 2 i d . . .
C14 C 0.7222(4) 0.6280(2) 0.9171(3) 0.0382(7) Uani 1 2 i d . . .
H14 H 0.6357 0.6071 0.9625 0.046 Uiso 1 2 i calc R . .
C15 C 0.8314(4) 0.6263(3) 0.9657(3) 0.0508(10) Uani 1 2 i d . . .
H15 H 0.8172 0.6057 1.0446 0.061 Uiso 1 2 i calc R . .
C16 C 0.9603(4) 0.6547(3) 0.8980(4) 0.0565(11) Uani 1 2 i d . . .
H16 H 1.0332 0.6527 0.9313 0.068 Uiso 1 2 i calc R . .
C17 C 0.9824(4) 0.6863(3) 0.7815(4) 0.0541(10) Uani 1 2 i d . . .
H17 H 1.0702 0.7046 0.7358 0.065 Uiso 1 2 i calc R . .
C18 C 0.8734(3) 0.6906(3) 0.7328(3) 0.0420(8) Uani 1 2 i d . . .
H18 H 0.8876 0.7132 0.6543 0.050 Uiso 1 2 i 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
Nb1 Cl1 2.2952(8) . ?
Nb1 Cl2 2.3030(9) . ?
Nb1 Cl3 2.3234(9) . ?
Nb1 Cl4 2.3386(9) . ?
Nb1 Cl5 2.3584(9) . ?
Nb1 S1 2.6159(8) . ?
S1 P1 2.0319(10) . ?
P1 C7 1.798(3) . ?
P1 C13 1.802(3) . ?
P1 C1 1.806(3) . ?
C1 C6 1.378(4) . ?
C1 C2 1.393(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.370(4) . ?
C5 C6 1.387(4) . ?
C7 C12 1.380(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.353(5) . ?
C10 C11 1.375(4) . ?
C11 C12 1.388(4) . ?
C13 C18 1.381(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.373(5) . ?
C16 C17 1.375(5) . ?
C17 C18 1.381(4) . ?
