#------------------------------------------------------------------------------
#$Date: 2019-10-05 18:23:51 +0300 (Sat, 05 Oct 2019) $
#$Revision: 7217 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/tests/inputs/spacegroup-builder/cif/2101258.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_2101258
loop_
_publ_author_name
'Belaj, F.'
_publ_section_title
;Structure and thermal motion of tetrakis(trichlorophosphazeno)phosphonium
 dichloroiodate(I),
 [P(NPCl~3~)~4~]^+^[ICl~2~]^{--^}.2[(CCl~4~)~<i>x~</i>(CHCl~3~)~1{-~<i>x</i>}],
 <i>x</i> = 0.67 (2)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              65
_journal_page_last               71
_journal_paper_doi               10.1107/S0108768194007019
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C2 H0.67 Cl21.34 I N4 P5'
_chemical_formula_weight         1141.79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.114(4)
_cell_length_b                   16.114(4)
_cell_length_c                   27.777(7)
_cell_volume                     7213(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.76
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             4336
_cod_data_source_file            se0139.cif
_cod_data_source_block           se0139a
_cod_original_cell_volume        7213.0(10)
_cod_original_formula_sum        'C2 H0.67 Cl21.34 I1 N4 P5'
_cod_database_code               2101258
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P(1) .5000 .25000 .1250
N(1) .4648(9) .1830(10) .0948(6)
P(2) .4209(2) .1201(2) .06730(10)
Cl(1) .4288(3) .1313(3) -.00220(10)
Cl(2) .3032(2) .1175(3) .0800(2)
Cl(3) .4607(3) .0090(3) .0804(2)
I(1) .0 .2500 .1250
Cl(4) .1112(2) .1388(2) .1250
C(1) .2500 .3707(15) .0
Cl(5) .1865(4) .3152(4) .0365(3)
Cl(6) .3117(4) .4286(5) .0350(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) P(1) N(1') 108.7(9)
N(1) P(1) N(1'') 111.0(10)
Cl(1) P(2) Cl(2) 104.4(3)
Cl(1) P(2) Cl(3) 104.5(3)
Cl(2) P(2) Cl(3) 105.7(3)
Cl(1) P(2) N(1) 115.2(7)
Cl(2) P(2) N(1) 113.4(6)
Cl(3) P(2) N(1) 112.7(7)
P(2) P(1) P(2') 107.40(10)
P(2) P(1) P(2'') 113.60(10)
Cl(4) I(1) Cl(4'') 180
Cl(5) C(1) Cl(5') 116.4(14)
Cl(5) C(1) Cl(6) 107.8(3)
Cl(5) C(1) Cl(6') 106.4(3)
Cl(6) C(1) Cl(6') 112.3(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) P(2) 1.943(5)
Cl(2) P(2) 1.929(5)
Cl(3) P(2) 1.937(6)
P(1) P(2) 2.928(4)
I(1) Cl(4) 2.535(3)
Cl(5) C(1) 1.696(15)
Cl(6) C(1) 1.674(16)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
P(2') P(1) P(2) Cl(1) 119.2(2) yes
P(2'') P(1) P(2) Cl(1) 0.5(5) yes
P(2''') P(1) P(2) Cl(1) -118.2(2) yes
P(2') P(1) P(2) Cl(2) 0.6(5) yes
P(2'') P(1) P(2) Cl(2) -118.1(2) yes
P(2''') P(1) P(2) Cl(2) 123.2(2) yes
P(2') P(1) P(2) Cl(3) -118.3(2) yes
P(2'') P(1) P(2) Cl(3) 123.0(2) yes
P(2'') P(1) P(2) Cl(3) 4.3(3) yes
