#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000372.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_1000372
_chemical_name_systematic          'Potassium copper carbonate fluoride'
_chemical_formula_structural       'K Cu (C O3) F'
_chemical_formula_sum              'Cu F K O3'
_publ_section_title
;
Synthesis, characterization and crystal structure of a new copper
fluorocarbonate K Cu (C O3) F
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                423
_journal_page_last                 430
_cell_length_a                     3.972(1)
_cell_length_b                     5.038(2)
_cell_length_c                     9.005(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       180.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m c 21'
_symmetry_Int_Tables_number        26
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Cu2+   2.000
  F1-   -1.000
  C4+    4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  K1    K1+    2 b 0.5 0.7108(2) 0.0759(1) 1.  0 d
  Cu1   Cu2+   2 a 0. 0.7833(1) 0.7340(1) 1.  0 d
  F1    F1-    2 b 0.5 0.1961(4) 0.2287(5) 1.  0 d
  C1    C4+    2 a 0. 0.2168(7) 0.9139(4) 1.  0 d
  O1    O2-    2 a 0. 0.0398(5) 0.4239(3) 1.  0 d
  O2    O2-    2 a 0. 0.3545(6) 0.0352(3) 1.  0 d
  O3    O2-    2 a 0. 0.6674(5) 0.2884(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  K1    0.0123(3) 0. 0. 0.0166(3) 0.0022(4) 0.0192(3)
  Cu1   0.0083(1) 0. 0. 0.0119(2) -0.0025(3) 0.0086(1)
  F1    0.0102(7) 0. 0. 0.0268(11) 0.0012(15) 0.0266(11)
  C1    0.0110(12) 0. 0. 0.0111(12) 0.0002(10) 0.0077(12)
  O1    0.0182(10) 0. 0. 0.0106(10) 0.0001(8) 0.0082(9)
  O2    0.0215(12) 0. 0. 0.0115(10) -0.0019(8) 0.0086(9)
  O3    0.0241(13) 0. 0. 0.0141(13) -0.0031(9) 0.0082(9)
_refine_ls_R_factor_all            0.021