#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100854.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100854
loop_
_publ_author_name
'Belaj, F.'
_publ_section_title
;
 Structures and electron density distributions of
 [Cl-P(NPCl~3~)~3~]^+^.Cl^-^ and
 [Cl-P(NPCl~3~)~3~]^+^.PCl~6~^-^.1/2C~2~H~2~Cl~4~ at 100 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              598
_journal_page_last               604
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '0.5(C2 H2 Cl4),Cl16 N3 P5'
_chemical_formula_sum            'C H Cl18 N3 P5'
_[local]_cod_chemical_formula_sum_orig 'C1 H1 Cl18 N3 P5'
_chemical_formula_weight         848.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'c 1'
_symmetry_space_group_name_H-M   'C cmb'
_cell_formula_units_Z            8
_cell_length_a                   16.106(3)
_cell_length_b                   21.627(7)
_cell_length_c                   14.899(2)
_cell_volume                     5189.7(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.22
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_F_000             3272
_[local]_cod_data_source_file    se0086.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .06284(4) .0 .21100(4) .0118(3)
Cl(1) .08215(5) .0 .07819(4) .0274(4)
N(2) .15074(13) .0 .25735(15) .0184(10)
P(2) .24383(4) .0 .26302(4) .0147(3)
Cl(21) .30160(5) .0 .14741(5) .0421(5)
Cl(22) .28697(3) .07176(3) .32824(5) .0429(3)
N(3) .00900(9) .05831(7) .23718(11) .0177(7)
P(3) .01266(3) .12892(2) .22828(3) .0135(2)
Cl(31) -.02779(3) .15981(2) .11231(3) .0246(2)
Cl(32) .12214(3) .16672(2) .24435(3) .0236(2)
Cl(33) -.05955(3) .16717(2) .31805(4) .0271(3)
P(4) .25000 .25000 .0 .0119(3)
Cl(41) .27592(3) .26374(2) .13921(3) .0162(2)
Cl(42) .22455(3) .15435(2) .02574(3) .0193(2)
Cl(43) .12264(3) .27194(2) .02336(3) .0173(2)
C(5) .46978(15) .0 -.03900(16) .0142(11)
H(5) .4975(19) .0 -.1050(10) .032(9)
Cl(5) .40664(3) .06705(2) -.03350(3) .0214(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) P(1) 2.0030(10)
Cl(21) P(2) 1.9580(10)
Cl(22) P(2) 1.9590(10)
Cl(31) P(3) 1.9637(9)
Cl(32) P(3) 1.9583(9)
Cl(33) P(3) 1.9560(9)
P(1) N(2) 1.575(2)
P(1) N(3) 1.579(2)
P(2) N(2) 1.502(2)
P(3) N(3) 1.534(2)
Cl(5) C(5) 1.773(2)
C(5) H(5) 1.08
Cl(41) P(4) 2.1365(8)
Cl(42) P(4) 2.1434(8)
Cl(43) P(4) 2.1340(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) P(1) N(2) 107.07(9)
Cl(1) P(1) N(3) 109.22(7)
N(2) P(1) N(3) 112.66(7)
N(3) P(1) N(3) 105.97(8)
Cl(21) P(2) Cl(22) 105.54(3)
Cl(21) P(2) N(2) 115.15(9)
Cl(22) P(2) N(2) 112.47(5)
Cl(22) P(2) Cl(22) 104.83(4)
Cl(31) P(3) Cl(32) 105.32(3)
Cl(31) P(3) Cl(33) 105.10(3)
Cl(31) P(3) N(3) 113.70(7)
Cl(32) P(3) Cl(33) 105.98(3)
Cl(32) P(3) N(3) 116.08(6)
Cl(33) P(3) N(3) 109.82(6)
P(1) N(2) P(2) 157.2(2)
P(1) N(3) P(3) 138.80(10)
Cl(5) C(5) Cl(5) 109.70(10)
Cl(5) C(5) C(5) 109.40(10)
Cl(5) C(5) H(5) 106.2(8)
C(5) C(5) H(5) 116.0(10)
Cl(41) P(4) Cl(42) 89.88(2)
Cl(41) P(4) Cl(43) 89.92(2)
Cl(41) P(4) Cl(41) 180.00
Cl(41) P(4) Cl(42) 90.12(2)
Cl(42) P(4) Cl(43) 90.08(2)
Cl(42) P(4) Cl(43) 90.09(2)
Cl(42) P(4) Cl(41) 90.12(2)
Cl(42) P(4) Cl(42) 180.00
Cl(42) P(4) Cl(43) 89.91(2)
Cl(43) P(4) Cl(41) 90.08(2)
Cl(43) P(4) Cl(42) 89.91(2)
Cl(43) P(4) Cl(43) 180.00
_cod_database_code 2100854