#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100935.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_2100935
loop_
_publ_author_name
'Belaj, F.'
_publ_section_title
;
 Structure of <i>N</i>-(dichlorophosphinoyl)phosphorimidic trichloride,
 Cl~3~PNP(O)Cl~2~, at 100 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              254
_journal_page_last               258
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl5 N O P2'
_chemical_formula_weight         269.22
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_beta                 110.14(2)
_cell_formula_units_Z            16
_cell_length_a                   12.573(5)
_cell_length_b                   19.183(4)
_cell_length_c                   14.985(4)
_cell_volume                     3393.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.02
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_F_000             2080
_[local]_cod_data_source_file    se0101.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(11) .97908(8) .75472(5) .44842(6) .0141(5)
O(1) .9988(2) .70021(13) .51920(16) .0211(15)
Cl(11) 1.11397(8) .76596(6) .40624(7) .0309(6)
Cl(12) .97028(9) .84821(5) .50423(7) .0327(6)
N(1) .8694(3) .74596(17) .3570(2) .0195(18)
P(12) .80377(8) .77673(5) .26038(6) .0163(5)
Cl(13) .72772(9) .86557(5) .26194(7) .0306(6)
Cl(14) .68218(8) .71260(5) .19130(6) .0254(5)
Cl(15) .89170(8) .79147(6) .17498(7) .0308(6)
P(21) .47649(8) .74700(5) .95448(6) .0149(5)
O(2) .4929(2) .68311(14) 1.00980(17) .0220(15)
Cl(21) .61643(8) .77142(7) .92414(7) .0342(6)
Cl(22) .46019(9) .82947(5) 1.03031(7) .0318(6)
N(2) .3712(3) .74751(16) .8583(2) .0187(17)
P(22) .31258(8) .79117(5) .77047(6) .0151(5)
Cl(23) .24966(9) .87984(5) .79340(7) .0295(6)
Cl(24) .18316(8) .73974(5) .68483(6) .0266(5)
Cl(25) .40479(8) .81378(6) .69083(7) .0312(6)
P(31) .55012(8) 1.01402(5) .78016(6) .0165(5)
O(3) .4471(2) 1.01012(16) .80425(19) .0302(18)
Cl(31) .53576(9) .96400(5) .65961(6) .0267(6)
Cl(32) .58007(9) 1.11150(5) .74746(7) .0299(6)
N(3) .6672(3) .98511(17) .8518(2) .0230(19)
P(32) .73788(8) .99213(5) .95663(6) .0162(5)
Cl(33) .82102(8) 1.08117(5) .98969(7) .0256(5)
Cl(34) .85573(8) .92021(5) .99053(7) .0261(6)
Cl(35) .65596(8) .98273(5) 1.04715(6) .0230(5)
P(41) .02866(8) .49528(5) .77905(6) .0167(5)
O(4) -.0935(2) .50395(14) .74405(18) .0245(16)
Cl(41) .10573(9) .56499(6) .72173(7) .0309(6)
Cl(42) .07427(10) .40522(6) .73496(7) .0375(7)
N(4) .0883(3) .49798(16) .8912(2) .0185(17)
P(42) .20578(8) .50239(5) .96783(6) .0157(5)
Cl(43) .30225(8) .41874(5) .98209(7) .0237(5)
Cl(44) .18779(8) .51403(5) 1.09211(6) .0230(5)
Cl(45) .30361(8) .57965(5) .95597(6) .0222(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(11) P(11) 2.015(2)
Cl(12) P(11) 1.998(2)
P(11) O(1) 1.449(3)
P(11) N(1) 1.583(3)
P(12) N(1) 1.517(3)
Cl(13) P(12) 1.958(2)
Cl(14) P(12) 1.958(2)
Cl(15) P(12) 1.978(2)
P(11) P(12) 2.949(2)
Cl(21) P(21) 2.018(2)
Cl(22) P(21) 1.999(2)
P(21) O(2) 1.454(3)
P(21) N(2) 1.587(3)
P(22) N(2) 1.519(3)
Cl(23) P(22) 1.956(2)
Cl(24) P(22) 1.957(2)
Cl(25) P(22) 1.977(2)
P(21) P(22) 2.942(2)
Cl(31) P(31) 1.9980(10)
Cl(32) P(31) 2.001(2)
P(31) O(3) 1.461(3)
P(31) N(3) 1.593(3)
P(32) N(3) 1.520(3)
Cl(33) P(32) 1.975(2)
Cl(34) P(32) 1.959(2)
Cl(35) P(32) 1.975(2)
P(31) P(32) 2.905(2)
Cl(41) P(41) 2.010(2)
Cl(42) P(41) 2.003(2)
P(41) O(4) 1.452(3)
P(41) N(4) 1.588(3)
P(42) N(4) 1.530(3)
Cl(43) P(42) 1.978(2)
Cl(44) P(42) 1.964(2)
Cl(45) P(42) 1.973(2)
P(41) P(42) 2.940(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(11) P(11) O(1) 110.90(10)
Cl(12) P(11) O(1) 111.20(10)
Cl(11) P(11) N(1) 108.40(10)
Cl(12) P(11) N(1) 107.50(10)
Cl(11) P(11) Cl(12) 102.10(10)
O(1) P(11) N(1) 115.8(2)
P(11) N(1) P(12) 144.1(2)
Cl(13) P(12) Cl(14) 104.90(10)
Cl(13) P(12) Cl(15) 105.50(10)
Cl(14) P(12) Cl(15) 104.80(10)
Cl(13) P(12) N(1) 115.80(10)
Cl(14) P(12) N(1) 109.20(10)
Cl(15) P(12) N(1) 115.50(10)
Cl(21) P(21) O(2) 111.20(10)
Cl(22) P(21) O(2) 111.40(10)
Cl(21) P(21) N(2) 108.30(10)
Cl(22) P(21) N(2) 107.10(10)
Cl(21) P(21) Cl(22) 102.30(10)
O(2) P(21) N(2) 115.7(2)
P(21) N(2) P(22) 142.6(2)
Cl(23) P(22) Cl(24) 105.00(10)
Cl(23) P(22) Cl(25) 105.80(10)
Cl(24) P(22) Cl(25) 104.10(10)
Cl(23) P(22) N(2) 115.60(10)
Cl(24) P(22) N(2) 109.60(10)
Cl(25) P(22) N(2) 115.7(2)
Cl(31) P(31) O(3) 112.80(10)
Cl(32) P(31) O(3) 111.50(10)
Cl(31) P(31) N(3) 102.50(10)
Cl(32) P(31) N(3) 106.40(10)
Cl(31) P(31) Cl(32) 101.20(10)
O(3) P(31) N(3) 120.5(2)
P(31) N(3) P(32) 137.8(2)
Cl(33) P(32) Cl(34) 104.80(10)
Cl(33) P(32) Cl(35) 105.20(10)
Cl(34) P(32) Cl(35) 106.50(10)
Cl(33) P(32) N(3) 114.00(10)
Cl(34) P(32) N(3) 109.10(10)
Cl(35) P(32) N(3) 116.4(2)
Cl(41) P(41) O(4) 112.00(10)
Cl(42) P(41) O(4) 111.50(10)
Cl(41) P(41) N(4) 108.00(10)
Cl(42) P(41) N(4) 107.00(10)
Cl(41) P(41) Cl(42) 101.40(10)
O(4) P(41) N(4) 115.7(2)
P(41) N(4) P(42) 141.1(2)
Cl(43) P(42) Cl(44) 104.80(10)
Cl(43) P(42) Cl(45) 103.90(10)
Cl(44) P(42) Cl(45) 106.20(10)
Cl(43) P(42) N(4) 115.70(10)
Cl(44) P(42) N(4) 108.70(10)
Cl(45) P(42) N(4) 116.40(10)