#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012956.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_2012956
loop_
_publ_author_name
'Rivard, Eric'
'McWilliams, Andrew R.'
'Lough, Alan J.'
'Manners, Ian'
_publ_section_title
;
Bis(trichlorophosphino)iminium salts, [Cl~3~P\\db N\\db PCl~3~]^+^, with
transition metal halide counter-ions
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i114
_journal_page_last               i118
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(Cl6 N P2)2 [Zr2 Cl10]'
_chemical_formula_moiety         '(Cl6 N P2 2+)2, Cl10 Zr2 2-'
_chemical_formula_sum            'Cl22 N2 P4 Zr2'
_chemical_formula_weight         1114.24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2bc 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0456(4)
_cell_length_b                   11.4295(6)
_cell_length_c                   15.7039(5)
_cell_measurement_temperature    250.0(10)
_cell_volume                     3239.0(2)
_diffrn_ambient_temperature      250.0(10)
_exptl_crystal_density_diffrn    2.285
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr1 0.0000 0.15039(3) 0.56964(2) 0.03063(15) Uani d S 1 . . Zr
Cl1 0.0000 0.07877(9) 0.41179(7) 0.0422(3) Uani d S 1 . . Cl
Cl2 0.0000 0.17037(11) 0.72136(7) 0.0470(3) Uani d S 1 . . Cl
Cl3 0.13433(5) 0.14417(8) 0.56419(6) 0.0552(3) Uani d . 1 . . Cl
Cl4 0.0000 0.34968(10) 0.52937(9) 0.0537(3) Uani d S 1 . . Cl
Cl5 0.11584(6) 0.40936(9) 0.73073(7) 0.0635(3) Uani d . 1 . . Cl
Cl6 0.14964(6) 0.63068(9) 0.61942(6) 0.0614(3) Uani d . 1 . . Cl
Cl7 0.24468(6) 0.40472(8) 0.59714(6) 0.0588(3) Uani d . 1 . . Cl
P1 0.19578(5) 0.50311(8) 0.68220(5) 0.0385(2) Uani d . 1 . . P
N1 0.2500 0.5532(3) 0.7500 0.0401(9) Uani d S 1 . . N
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zr1 0.0313(3) 0.0286(2) 0.0319(2) 0.000 0.000 -0.00253(16)
Cl1 0.0650(8) 0.0310(5) 0.0306(5) 0.000 0.000 -0.0006(4)
Cl2 0.0627(8) 0.0454(7) 0.0329(6) 0.000 0.000 -0.0031(5)
Cl3 0.0321(5) 0.0592(6) 0.0743(6) 0.0003(4) 0.0017(4) -0.0189(5)
Cl4 0.0711(9) 0.0328(6) 0.0570(7) 0.000 0.000 0.0092(5)
Cl5 0.0547(6) 0.0701(7) 0.0656(6) -0.0202(5) 0.0057(5) 0.0059(5)
Cl6 0.0643(6) 0.0631(6) 0.0567(5) 0.0129(5) -0.0102(5) 0.0139(5)
Cl7 0.0741(7) 0.0578(6) 0.0446(5) 0.0040(5) 0.0047(4) -0.0150(4)
P1 0.0428(5) 0.0395(5) 0.0332(4) -0.0012(4) 0.0001(3) 0.0004(3)
N1 0.047(2) 0.040(2) 0.0335(19) 0.000 -0.0014(16) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 Cl4 . 2.3640(12) y
Zr1 Cl2 . 2.3935(11) ?
Zr1 Cl3 . 2.4266(9) y
Zr1 Cl1 . 2.6106(11) y
Zr1 Cl1 9_556 2.6354(12) y
Cl5 P1 . 1.9520(12) ?
Cl6 P1 . 1.9471(12) ?
Cl7 P1 . 1.9565(12) ?
P1 N1 . 1.5554(16) y