#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100192.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_7100192
_journal_name_full  'Chemical Communications'
_journal_year       2005
_publ_section_title
;
MCuB7O12 nH2O (M=Na, K ): A new copper borate with
14-ring channel
;
loop_
_publ_author_name
'Tao Yang'
'Guobao Li'
'Liping You'
'Jing Ju'
'Fuhui Liao'
'Jianhua Lin'
_chemical_formula_moiety   'H2 B7 O13 Cu1 K1'
_chemical_formula_structural   KCuB7O12.H2O
_chemical_formula_iupac  'H2 B7 O13 Cu1 K1'
_chemical_formula_sum  KCuB7O12.H2O
_chemical_formula_weight   388.31
_symmetry_cell_setting   Orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_cell_length_a   12.6406
_cell_length_b   4.75296
_cell_length_c   15.38502
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume   924.3361
_cell_formula_units_Z  4
_cell_measurement_temperature  295
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
_exptl_crystal_density_diffrn  2.135
_pd_spec_size_axial  10 # perpendicular to
_pd_spec_size_equat  20 # parallel to
_pd_spec_size_thick  0.2 # parallel to
_diffrn_ambient_temperature  295
_diffrn_source_target  Cu
_pd_proc_ls_prof_R_factor  0.034
_pd_proc_ls_prof_wR_factor   0.050
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
B4 B 8 0.1718(7) 0.4109(4) 0.3466(4) 1 0.0013(5)
B3 B 8 0.0700(6) 0.1922(5) 0.2268(5) 1 0.0013(5)
B2 B 8 0.1881(5) 0.5834(6) 0.1963(2) 1 0.0013(5)
B1 B 4 0.1233(9) 0.414(9) 0.5 1 0.0013(5)
K K 4 0.1931(5) 0.3554(7) 0 1 0.040(3)
O8 O 4 0.9691(8) 0.168(1) 0 1 0.304(4)
O7 O 4 0 0 0.1912(8) 1 0.0051(3)
O6 O 4 0.0700(9) 0.1784(2) 0.5 1 0.0051(3)
O5 O 8 0.1111(2) 0.380(7) 0.167(1) 1 0.0051(3)
O4 O 8 0.1415(1) 0.5681(7) 0.4210(5) 1 0.0051(3)
O3 O 8 0.2590(7) 0.2147(8) 0.3681(5) 1 0.0051(3)
O2 O 8 0.0773(5) 0.2250(4) 0.3134(3) 1 0.0051(3)
O1 O 8 0.1989(1) 0.6230(3) 0.282(8) 1 0.0051(3)
Cu Cu 4 0 0 0.401(9) 1 0.0130(2)