#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011085.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_2011085
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  735
_journal_page_last  737
_publ_section_title
;
Cs~2~K[Mn(CN)~6~] at 293, 85 and 10 K
;
loop_
_publ_author_name
  'Figgis, Brian N.'
  'Sobolev, Alexandre N.'
  'Kucharski, Edward S.'
  'Broughton, Vanessa'
_chemical_name_common  'cesium potassium manganicyanide'
_chemical_formula_moiety  'C6 Cs2 K Mn N6'
_chemical_formula_sum  'C6 Cs2 K Mn N6'
_chemical_formula_iupac  'Cs2 K1 [Mn1 (C1 N1)6]'
_chemical_formula_weight  515.98
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  11.207(2)
_cell_length_b  8.2100(10)
_cell_length_c  7.6960(10)
_cell_angle_alpha  90.0
_cell_angle_beta  90.250(10)
_cell_angle_gamma  90.0
_cell_volume  708.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.420
_diffrn_ambient_temperature  293(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  .25072(2)  .43000(3)  -.02177(4)  .05019(17) Uani d . 1 . . Cs
  K  .0000  .5000  .5000  .0330(2) Uani d S 1 . . K
  Mn  .0000  .0000  .0000  .02501(19) Uani d S 1 . . Mn
  C1  .0330(3)  .1298(4)  -.2141(4)  .0355(7) Uani d . 1 . . C
  N1  .0540(3)  .2043(4)  -.3356(5)  .0594(9) Uani d . 1 . . N
  C2  .0406(3)  -.2049(4)  -.1269(4)  .0356(7) Uani d . 1 . . C
  N2  .0658(3)  -.3212(4)  -.2003(5)  .0571(9) Uani d . 1 . . N
  C3  .1698(3)  .0231(4)  .0728(4)  .0364(7) Uani d . 1 . . C
  N3  .2671(3)  .0409(5)  .1165(5)  .0561(9) 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  .0550(2)  .0424(2)  .0532(2)  -.00163(9)  .00202(12)  .00519(9)
  K  .0347(5)  .0287(5)  .0356(5)  -.0005(4)  -.0003(4)  .0009(4)
  Mn  .0263(3)  .0215(3)  .0272(3)  .0011(2)  .0015(2)  .0009(2)
  C1  .0375(16)  .0304(16)  .0387(18)  .0048(13)  .0037(13)  .0000(14)
  N1  .081(2)  .0482(19)  .0496(19)  .0127(17)  .0189(17)  .0195(16)
  C2  .0388(16)  .0341(17)  .0340(16)  .0006(13)  -.0028(13)  .0021(14)
  N2  .077(2)  .0406(18)  .053(2)  .0170(16)  -.0083(17)  -.0168(16)
  C3  .0356(18)  .0345(17)  .0392(18)  .0001(13)  .0010(14)  .0045(14)
  N3  .0326(17)  .067(2)  .069(2)  -.0023(15)  -.0045(15)  .0081(19)
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 3.330(4) no
  Cs N1 . 3.753(4) no
  Cs N1 4_666 3.844(4) no
  Cs N2 1_565 3.214(3) no
  Cs N2 2_554 3.619(4) no
  Cs N3 2 3.256(4) no
  Cs N3 . 3.372(4) no
  Cs C1 2_554 3.569(3) no
  Cs C1 . 3.766(3) no
  Cs C2 2_554 3.749(3) no
  Cs C3 . 3.538(3) no
  Cs C3 2 3.645(3) no
  K N1 3_565 2.803(3) no
  K N1 1_556 2.803(3) no
  K N2 3 2.829(3) no
  K N2 1_566 2.829(3) no
  K N3 4_566 2.784(3) no
  K N3 2 2.784(3) no
  K Cs 2 4.5046(5) no
  K Cs 4_566 4.5046(5) no
  K Cs 3_565 4.6563(7) no
  K Cs 1_556 4.6563(7) no
  K Cs 3_566 4.9446(7) no
  Mn C1 . 1.999(3) no
  Mn C2 . 1.999(3) no
  Mn C3 . 1.991(3) no
  Mn C1 3 1.999(3) no
  Mn C2 3 1.999(3) no
  Mn C3 3 1.991(3) no
  Mn Cs 3 4.5156(5) no
  C1 N1 . 1.142(5) no
  C1 Cs 2_544 3.569(3) no
  N1 K 1_554 2.803(3) no
  N1 Cs 2_544 3.330(4) no
  N1 Cs 4_565 3.844(4) no
  C2 N2 . 1.146(5) no
  C2 Cs 2_544 3.749(3) no
  C2 Cs 1_545 3.895(3) no
  N2 K 1_544 2.829(3) no
  N2 Cs 1_545 3.214(3) no
  N2 Cs 2_544 3.619(4) no
  C3 N3 . 1.149(5) no
  C3 Cs 2_545 3.645(3) no
  N3 K 2_545 2.784(3) no
  N3 Cs 2_545 3.256(4) no