#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014319.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_2014319
loop_
_publ_author_name
'Rohm, Henning W.'
'K\"ockerling, Martin'
_publ_section_title
;
X-ray structure of and cation distribution in the zirconium chloride cluster
phase Cs[(Zr~6~C)Cl~15~]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i19
_journal_page_last               i20
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cs [Zr6 C Cl15]'
_chemical_formula_moiety         'Cs Zr6 C Cl15'
_chemical_formula_sum            'C Cl15 Cs Zr6'
_chemical_formula_weight         1223.99
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.513(2)
_cell_length_b                   13.9160(10)
_cell_length_c                   9.6383(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2483.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.274
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (54 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z'
'-x-1/2, y, 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
Cs1 0.2500 0.5000 1.0340(10) 0.060(2) Uani d SP 0.66(7) . . Cs
Cs2 0.2500 0.5000 1.071(5) 0.044(5) Uani d SP 0.34(7) . . Cs
Cs3 0.2500 0.2513(5) 0.6600(7) 0.0250(10) Uani d SP 0.08 . . Cs
Cs4 0.0120(10) 0.0000 0.534(4) 0.06(2) Uani d SP 0.27(3) . . Cs
Cs5 -0.037(2) 0.0000 0.405(4) 0.038(3) Uani d SP 0.15(3) . . Cs
Zr1 0.47113(3) 0.38426(4) 0.34092(6) 0.0168(2) Uani d . 1 . . Zr
Zr2 0.61535(4) 0.5000 0.42067(9) 0.0164(2) Uani d S 1 . . Zr
Zr3 0.33744(3) 0.11620(4) 0.14316(6) 0.0161(2) Uani d . 1 . . Zr
Zr4 0.2500 0.0000 0.37550(10) 0.0142(2) Uani d S 1 . . Zr
Zr5 0.2500 0.0000 0.90880(10) 0.0168(2) Uani d S 1 . . Zr
Cl1 0.43813(9) 0.25120(10) 0.1532(2) 0.0289(4) Uani d . 1 . . Cl
Cl2 0.2500 0.0000 0.6421(3) 0.0415(9) Uani d S 1 . . Cl
Cl3 0.7500 0.5000 0.3207(3) 0.0257(6) Uani d S 1 . . Cl
Cl4 0.5000 0.2457(2) 0.5000 0.0262(5) Uani d S 1 . . Cl
Cl5 0.43670(10) 0.5000 0.1488(2) 0.0252(4) Uani d S 1 . . Cl
Cl6 0.59655(8) 0.37240(10) 0.2367(2) 0.0268(3) Uani d . 1 . . Cl
Cl7 0.34025(7) 0.37480(10) 0.4114(2) 0.0243(3) Uani d . 1 . . Cl
Cl8 0.2500 0.2560(2) 0.1398(3) 0.0254(5) Uani d S 1 . . Cl
Cl9 0.44260(10) 0.0000 0.1452(3) 0.0309(5) Uani d S 1 . . Cl
Cl10 0.34499(8) 0.12760(10) 0.40434(16) 0.0244(3) Uani d . 1 . . Cl
Cl11 0.15255(9) 0.12710(10) 0.8832(2) 0.0283(3) Uani d . 1 . . Cl
C1 0.5000 0.5000 0.5000 0.009(2) Uiso d S 1 . . C
C2 0.2500 0.0000 0.1400(10) 0.011(2) Uiso d S 1 . . C
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
Cs1 0.076(5) 0.054(4) 0.049(3) 0.000 0.000 0.000
Cs2 0.033(3) 0.020(3) 0.079(11) 0.000 0.000 0.000
Cs3 0.023(3) 0.023(3) 0.030(4) 0.000 0.000 0.003(3)
Cs4 0.06(2) 0.0191(12) 0.09(3) 0.000 0.06(2) 0.000
Cs5 0.033(6) 0.036(4) 0.045(8) 0.000 0.029(5) 0.000
Zr1 0.0102(3) 0.0169(3) 0.0232(3) -0.00108(18) -0.00091(19) -0.0020(2)
Zr2 0.0084(3) 0.0176(4) 0.0233(4) 0.000 0.0003(3) 0.000
Zr3 0.0134(3) 0.0166(3) 0.0182(3) -0.00228(19) 0.00087(19) -0.0001(2)
Zr4 0.0132(5) 0.0168(5) 0.0127(5) 0.000 0.000 0.000
Zr5 0.0194(5) 0.0183(5) 0.0129(5) 0.000 0.000 0.000
Cl1 0.0268(7) 0.0291(8) 0.0310(9) -0.0142(6) 0.0072(6) -0.0090(6)
Cl2 0.063(2) 0.050(2) 0.0120(14) 0.000 0.000 0.000
Cl3 0.0089(11) 0.0362(17) 0.0318(16) 0.000 0.000 0.000
Cl4 0.0233(10) 0.0182(10) 0.0370(12) 0.000 0.0060(8) 0.000
Cl5 0.0233(10) 0.0281(11) 0.0242(10) 0.000 -0.0058(8) 0.000
Cl6 0.0155(6) 0.0300(8) 0.0348(8) -0.0015(5) 0.0038(6) -0.0114(7)
Cl7 0.0112(5) 0.0267(7) 0.0350(8) -0.0049(5) 0.0005(5) -0.0082(6)
Cl8 0.0224(9) 0.0169(9) 0.0370(12) 0.000 0.000 0.0002(9)
Cl9 0.0128(9) 0.0265(11) 0.0534(15) 0.000 0.0057(9) 0.000
Cl10 0.0255(7) 0.0262(7) 0.0215(7) -0.0083(6) -0.0039(5) -0.0022(6)
Cl11 0.0326(8) 0.0298(8) 0.0225(7) 0.0109(6) -0.0068(6) 0.0026(6)
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
Zr C~(average)~ . 2.278(2) yes
Zr Zr~(average)~ . 3.2210(10) yes
Zr Cl^a^~(average)~ . 2.643(2) yes
Zr Cl^i^~(average)~ . 2.527(2) yes
Zr1 Zr1 7_565 3.2210(10) n
Zr1 Zr1 3_656 3.2480(10) n
Zr1 Zr2 5_666 3.2307(9) n
Zr1 Zr2 . 3.2115(9) n
Zr3 Zr3 7 3.2340(10) n
Zr3 Zr3 8_655 3.2370(10) n
Zr3 Zr4 . 3.2014(9) n
Zr3 Zr5 1_554 3.2150(10) n
Zr1 C1 . 2.2871(6) n
Zr2 C1 . 2.2682(7) n
Zr3 C2 . 2.2883(6) n
Zr4 C2 . 2.270(10) n
Zr5 C2 1_556 2.230(10) n
Zr1 Cl7 . 2.5197(15) n
Zr1 Cl4 . 2.5206(17) n
Zr1 Cl5 . 2.5353(18) n
Zr1 Cl6 . 2.5354(15) n
Zr1 Cl1 . 2.6602(17) n
Zr2 Cl7 5_666 2.5164(16) n
Zr2 Cl6 . 2.5339(17) n
Zr2 Cl3 . 2.6726(14) n
Zr3 Cl11 8_654 2.5172(17) n
Zr3 Cl10 . 2.5262(16) n
Zr3 Cl9 . 2.5306(17) n
Zr3 Cl8 . 2.5306(17) n
Zr3 Cl1 . 2.6486(16) n
Zr4 Cl10 . 2.5146(14) n
Zr4 Cl2 . 2.569(3) n
Zr5 Cl11 7 2.5388(15) n
Zr5 Cl2 . 2.571(3) n
Cs1 Cl3 5_666 3.415(13) n
Cs1 Cl8 2_566 3.547(4) n
Cs1 Cl5 1_556 3.630(5) n
Cs2 Cl8 2_566 3.461(10) n
Cs2 Cl5 1_556 3.537(11) n
Cs2 Cl3 5_666 3.77(5) n
Cs2 Cl7 7_566 4.08(4) n
Cs3 Cl11 8_655 3.297(6) n
Cs3 Cl7 . 3.389(6) n
Cs3 Cl6 3_656 3.449(4) n
Cs3 Cl3 5_666 3.466(7) n
Cs3 Cl10 . 3.483(6) n
Cs3 Cl2 . 3.502(7) n
Cs4 Cl9 6_556 3.35(3) n
Cs4 Cl10 8_655 3.422(10) n
Cs4 Cl4 2 3.442(5) n
Cs4 Cl10 4_456 3.616(16) n
Cs4 Cl9 2 3.84(3) n
Cs5 Cl9 2 3.054(19) n
Cs5 Cl10 6_556 3.362(12) n
Cs5 Cl4 6_556 3.605(13) n
Cs5 Cl11 5_556 3.93(4) n
Cs5 Cl2 5_556 3.97(3) n
Cs5 Cl10 8_655 3.97(2) n