#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012381.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_2012381
loop_
_publ_author_name
'Kumar, N. Satish'
'Kumara Swamy, K. C.'
_publ_section_title
;
4,4,6,6-Tetrachloro-2,2-(2,2-dimethylpropane-1,3-diyldioxy)-
1,3,5,2\l^5^,4\l^5^,6\l^5^-triazatriphosphorine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1421
_journal_page_last               1422
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H10 Cl4 N3 O2 P3'
_chemical_formula_moiety         'C5 H10 Cl4 N3 O2 P3'
_chemical_formula_sum            'C5 H10 Cl4 N3 O2 P3'
_chemical_formula_weight         378.87
_chemical_melting_point          427.5(5)
_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                 93.997(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.106(2)
_cell_length_b                   7.708(2)
_cell_length_c                   15.776(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1468.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.714
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall -p_2yn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '427-428K' was changed to '427.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012381
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_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
P1 .79618(5) .16178(8) .55887(4) .03942(18) Uani d . 1 . . P
P2 .68778(5) .13328(7) .39980(4) .03753(17) Uani d . 1 . . P
P3 .74190(6) .45278(8) .46501(4) .04539(19) Uani d . 1 . . P
Cl1 .52712(5) .06854(9) .39184(5) .0573(2) Uani d . 1 . . Cl
Cl2 .73638(6) .01798(11) .29600(4) .0622(2) Uani d . 1 . . Cl
Cl3 .86624(7) .59767(11) .42789(5) .0714(2) Uani d . 1 . . Cl
Cl4 .62883(7) .63274(10) .48496(6) .0769(3) Uani d . 1 . . Cl
O1 .74559(13) .0968(2) .64185(11) .0492(4) Uani d . 1 . . O
O2 .92300(13) .1267(2) .57436(10) .0475(4) Uani d . 1 . . O
N1 .74802(19) .0486(3) .48000(13) .0511(6) Uani d . 1 . . N
N2 .6983(2) .3359(3) .38729(13) .0527(6) Uani d . 1 . . N
N3 .7768(2) .3643(3) .55212(14) .0570(6) Uani d . 1 . . N
C1 .7805(2) -.0748(4) .67355(17) .0507(6) Uani d . 1 . . C
H1A .7556 -.1625 .6324 .061 Uiso calc R 1 . . H
H1B .7462 -.0986 .7261 .061 Uiso calc R 1 . . H
C2 .9052(2) -.0853(4) .68916(15) .0469(6) Uani d . 1 . . C
C3 .9570(2) -.0442(4) .60650(16) .0487(6) Uani d . 1 . . C
H3A 1.0370 -.0477 .6158 .058 Uiso calc R 1 . . H
H3B .9349 -.1316 .5645 .058 Uiso calc R 1 . . H
C21 .9358(3) -.2740(5) .7121(2) .0852(11) Uani d . 1 . . C
H21A .9031 -.3057 .7637 .128 Uiso calc R 1 . . H
H21B 1.0148 -.2846 .7201 .128 Uiso calc R 1 . . H
H21C .9085 -.3495 .6670 .128 Uiso calc R 1 . . H
C22 .9459(3) .0399(6) .75896(18) .0792(11) Uani d . 1 . . C
H22A .9297 .1567 .7411 .119 Uiso calc R 1 . . H
H22B 1.0244 .0266 .7702 .119 Uiso calc R 1 . . H
H22C .9093 .0153 .8097 .119 Uiso calc R 1 . . H
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
P1 .0459(3) .0396(3) .0316(3) -.0032(3) -.0051(2) .0009(2)
P2 .0441(3) .0323(3) .0347(3) -.0015(2) -.0077(2) -.0027(2)
P3 .0581(4) .0301(3) .0465(4) -.0052(3) -.0063(3) -.0007(3)
Cl1 .0431(3) .0604(4) .0675(4) -.0038(3) -.0018(3) -.0015(3)
Cl2 .0612(4) .0769(5) .0482(4) .0046(4) .0008(3) -.0202(3)
Cl3 .0746(5) .0652(5) .0741(5) -.0272(4) .0028(4) -.0003(4)
Cl4 .0763(5) .0458(4) .1080(7) .0106(4) .0023(5) -.0067(4)
O1 .0418(9) .0616(11) .0445(9) .0093(8) .0049(7) .0103(8)
O2 .0439(9) .0594(11) .0391(9) -.0084(8) .0014(7) .0092(8)
N1 .0729(15) .0315(10) .0454(12) -.0003(10) -.0206(11) .0010(9)
N2 .0752(15) .0357(11) .0442(11) -.0087(10) -.0173(10) .0061(9)
N3 .0878(17) .0393(12) .0414(11) -.0024(11) -.0130(11) -.0071(9)
C1 .0458(14) .0583(16) .0484(14) .0012(12) .0073(11) .0165(12)
C2 .0437(13) .0618(16) .0349(12) .0065(12) .0008(10) .0092(11)
C3 .0389(12) .0640(17) .0432(13) .0060(12) .0031(10) .0035(12)
C21 .080(2) .089(3) .088(2) .030(2) .0160(19) .042(2)
C22 .070(2) .128(3) .0375(15) .007(2) -.0124(13) -.0102(17)
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
P1 N1 . 1.596(2) y
P1 N3 . 1.581(2) y
P1 O1 . 1.5656(18) y
P1 O2 . 1.5613(18) y
P2 Cl1 . 2.0034(9) y
P2 Cl2 . 1.9880(9) y
P2 N1 . 1.559(2) y
P2 N2 . 1.581(2) y
P3 Cl3 . 1.9946(10) y
P3 Cl4 . 1.9892(11) y
P3 N2 . 1.582(2) y
P3 N3 . 1.565(2) y
O1 C1 . 1.466(3) ?
O2 C3 . 1.461(3) ?
C1 C2 . 1.515(3) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C21 . 1.538(4) ?
C2 C22 . 1.520(4) ?
C2 C3 . 1.519(3) ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 H22A . .9600 ?
C22 H22B . .9600 ?
C22 H22C . .9600 ?