#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011087.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_2011087
loop_
_publ_author_name
'Figgis, Brian N.'
'Sobolev, Alexandre N.'
'Kucharski, Edward S.'
'Broughton, Vanessa'
_publ_section_title
;
Cs~2~K[Mn(CN)~6~] at 293, 85 and 10 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              735
_journal_page_last               737
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Cs2 K1 [Mn1 (C1 N1)6]'
_chemical_formula_moiety         'C6 Cs2 K Mn N6'
_chemical_formula_sum            'C6 Cs2 K Mn N6'
_chemical_formula_weight         515.98
_chemical_name_common            'cesium potassium manganicyanide'
_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                90.0
_cell_angle_beta                 90.95(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.074(7)
_cell_length_b                   8.227(2)
_cell_length_c                   7.6135(5)
_cell_measurement_temperature    10(2)
_cell_volume                     693.5(5)
_diffrn_ambient_temperature      10(2)
_exptl_crystal_density_diffrn    2.471
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 
;
_cod_database_code               2011087
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
Cs .252711(6) .421945(8) -.026975(9) .00883(2) Uani d . 1 . . Cs
K .0000 .5000 .5000 .00896(5) Uani d S 1 . . K
Mn .0000 .0000 .0000 .00650(3) Uani d S 1 . . Mn
C1 .03499(12) .12958(15) -.21408(16) .01033(14) Uani d . 1 . . C
N1 .05787(13) .20445(16) -.33885(17) .01469(17) Uani d . 1 . . N
C2 .04456(12) -.20376(15) -.12616(16) .01046(14) Uani d . 1 . . C
N2 .07206(13) -.32080(15) -.20091(17) .01414(16) Uani d . 1 . . N
C3 .17055(11) .02607(15) .08083(17) .01070(15) Uani d . 1 . . C
N3 .26977(11) .04553(17) .12979(18) .01415(16) Uani d . 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
Cs .00929(4) .00759(3) .00964(3) -.000160(10) .00060(2) .000160(10)
K .00900(11) .00869(10) .00918(10) -.00023(8) .00009(8) .00019(8)
Mn .00633(7) .00632(7) .00685(7) .00007(5) .00042(5) .00014(5)
C1 .0114(4) .0097(3) .0100(3) .0002(3) .0013(3) .0012(3)
N1 .0183(5) .0128(4) .0131(4) .0014(3) .0033(3) .0043(3)
C2 .0119(4) .0092(3) .0103(3) .0005(3) .0008(3) -.0007(3)
N2 .0182(5) .0110(3) .0133(4) .0028(3) -.0003(3) -.0027(3)
C3 .0089(3) .0110(4) .0122(4) -.0004(3) -.0007(3) .0012(3)
N3 .0096(4) .0167(4) .0162(4) -.0012(3) -.0011(3) .0012(3)
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
Cs N1 2_554 3.3040(17) no
Cs N1 . 3.650(2) no
Cs N1 4_666 3.794(3) no
Cs N2 1_565 3.1855(17) no
Cs N2 2_554 3.4898(18) no
Cs N3 2 3.2039(14) no
Cs N3 . 3.3230(16) no
Cs C1 2_554 3.5335(18) no
Cs C1 . 3.6762(18) no
Cs C2 2_554 3.6442(19) no
Cs C3 . 3.4833(15) no
Cs C3 2 3.5914(14) no
K N1 3_565 2.7932(13) no
K N1 1_556 2.7932(13) no
K N2 3 2.8170(14) no
K N2 1_566 2.8170(14) no
K N3 4_566 2.775(2) no
K N3 2 2.775(2) no
K Cs 4_566 4.4241(13) no
K Cs 2 4.4241(13) no
K Cs 3_565 4.5694(19) no
K Cs 1_556 4.5694(19) no
K Cs 3_566 4.9713(19) no
Mn C1 . 1.9910(10) no
Mn C2 . 1.9980(10) no
Mn C3 . 1.988(2) no
Mn C1 3 1.9910(12) no
Mn C2 3 1.9980(12) no
Mn C3 3 1.9883(17) no
Mn Cs 3 4.4658(13) no
C1 N1 . 1.164(2) no
C1 Cs 2_544 3.5335(18) no
N1 K 1_554 2.7932(13) no
N1 Cs 2_544 3.3040(17) no
N1 Cs 4_565 3.794(3) no
C2 N2 . 1.162(2) no
C2 Cs 2_544 3.6442(19) no
C2 Cs 1_545 3.9126(17) no
N2 K 1_544 2.8170(14) no
N2 Cs 1_545 3.1855(17) no
N2 Cs 2_544 3.4898(18) no
C3 N3 . 1.165(2) no
C3 Cs 2_545 3.5914(14) no
N3 K 2_545 2.775(2) no
N3 Cs 2_545 3.2039(14) no