#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000119.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_2000119
_chemical_formula_sum 'C8 H28 Mn2 O16'
_journal_volume 30
_journal_year 1974
_journal_page_first 2234
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem.'
loop_
_publ_author_name
"E.F.Bertaut"
"T.Q.Duc"
"P.Burlet"
"P.Burlet"
"M.Thomas"
"J.M.Moreau"
_cell_volume   1550.874
_exptl_crystal_colour 'pink'
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.10(1)
_cell_length_b 17.51(2)
_cell_length_c 9.09(1)
_cell_angle_alpha 90
_cell_angle_beta 118.62(5)
_cell_angle_gamma 90
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Mn 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.01280 0.14170 0.23770
C2 C 0.00260 0.08690 0.36230
C3 C 0.21890 0.07940 -0.08850
C4 C 0.34110 0.06230 -0.11650
C5 C -0.19870 0.08830 -0.33890
C6 C -0.32270 0.07830 -0.51360
O1 O 0.01000 0.11580 0.10470
O2 O 0.02320 0.21070 0.26840
O3 O 0.17540 0.14740 -0.11200
O4 O -0.17180 -0.02530 0.03970
O5 O 0.16360 -0.03290 0.24090
O6 O -0.13790 0.15230 -0.30550
O7 O 0.20640 0.25550 0.15010
O8 O -0.16410 0.25450 -0.06850
O9 O 0.42830 0.31750 0.12450
O10 O 0.61480 0.19660 0.14930
O11 O 0.66920 0.37770 0.41190
O12 O 0.33170 0.10550 0.33030
Mn1 Mn 0.00000 0.00000 0.00000
Mn2 Mn 0.02000 0.20170 -0.06730
O1B O -0.01000 -0.11580 -0.10470
C1B C -0.01280 -0.14170 -0.23770
C2B C -0.00260 -0.08690 -0.36230
O2B O -0.02320 -0.21070 -0.26840
Mn2A* Mn -0.02000 -0.29830 -0.43270
O2C* O 0.02320 0.28930 -0.23160
O4B O 0.17180 0.02530 -0.03970
O5B O -0.16360 0.03290 -0.24090
Mn2C* Mn 0.02000 0.29830 0.43270