#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100191.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_7100191
_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 Na1'
_chemical_formula_structural   NaCuB7O12.H2O
_chemical_formula_iupac  'H2 B7 O13 Cu1 Na1'
_chemical_formula_sum            'B7 Cu H2 Na O13'
_[local]_cod_chemical_formula_sum_orig NaCuB7O12.H2O
_chemical_formula_weight   372.20
_symmetry_cell_setting   Orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_chemical_name_mineral   Structure
_cell_length_a   12.7372
_cell_length_b   4.69546
_cell_length_c   15.17928
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume   907.8274
_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
_diffrn_ambient_temperature  295
_pd_proc_ls_prof_R_factor  0.038
_pd_proc_ls_prof_wR_factor   0.053
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
Cu Cu 4 0 0 0.4004(4) 1 0.0093(4)
Na Na 4 0.20943(1) 0.4090(4) 0 1 0.0783(2)
B1 B 8 0.17403(7) 0.411(2) 0.3467(1) 1 0.0088(2)
B2 B 8 0.06223(8) 0.2065(1) 0.2181(3) 1 0.0088(2)
B3 B 8 0.18460(2) 0.5608(9) 0.191(3) 1 0.0088(2)
B4 B 4 0.12175(3) 0.4382(9) 0.5 1 0.0088(2)
O1 O 8 0.07946(5) 0.2303(8) 0.3102(7) 1 0.0051(1)
O2 O 4 0.06973(4) 0.1811(2) 0.5 1 0.0051(1)
O3 O 8 0.2024(5) 0.6145(2) 0.2789(1) 1 0.0051(1)
O4 O 8 0.25526(3) 0.2111(1) 0.3695(5) 1 0.0051(1)
O5 O 8 0.14022(5) 0.5729(5) 0.4227(6) 1 0.0051(1)
O6 O 8 0.11137(2) 0.3772(5) 0.1613(1) 1 0.0051(1)
O7 O 4 0 0 0.1850(8) 1 0.0051(1)
O8 O 4 0.90182(4) 0.0473(6) 0 1 0.1591(2)