#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000041.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_2000041
_chemical_formula_sum 'C16 H30 Cl32 Mo6 N6 O2 Sb4'
_journal_volume 34
_journal_year 1995
_journal_page_first 4284
_journal_name_full 'Inorg.Chem.'
loop_
_publ_author_name
"G.M.Ehrlich"
"C.J.Warren"
"R.C.Haushalter"
"F.J.DiSalvo"
_cell_volume   7019.166
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.397
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.066
_refine_ls_wR_factor_gt 0.066
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 25.043(8)
_cell_length_b 21.253(7)
_cell_length_c 13.188(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
Mo 1.47
N 0.68
O 0.68
Sb 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.2394(1) 0.3900(1) 0.3219(3)
Sb2 Sb -0.0404(1) 0.3329(1) 0.4779(2)
Mo1 Mo 0.0373(1) 0.0178(1) 0.3843(2)
Mo2 Mo 0.0312(1) 0.0674(1) 0.5631(2)
Mo3 Mo -0.0546(1) 0.0511(1) 0.4569(2)
Cl1 Cl 0.1163(3) 0.0316(4) 0.4916(8)
Cl2 Cl 0.0140(3) 0.1285(4) 0.4080(7)
Cl3 Cl 0.0576(4) -0.0948(4) 0.3701(7)
Cl4 Cl -0.0454(4) 0.0015(4) 0.2912(6)
Cl5 Cl 0.2822(7) 0.4660(8) 0.229(1)
Cl6 Cl 0.2585(5) 0.4459(6) 0.470(1)
Cl7 Cl 0.1590(6) 0.4426(7) 0.310(1)
Cl8 Cl 0.1958(6) 0.3133(7) 0.424(1)
Cl9 Cl 0.2187(6) 0.3332(6) 0.174(1)
Cl10 Cl 0.3175(6) 0.3312(7) 0.344(1)
Cl11 Cl -0.0041(5) 0.4219(6) 0.402(1)
Cl12 Cl -0.0289(5) 0.3790(6) 0.636(1)
Cl13 Cl -0.1240(6) 0.3723(6) 0.459(1)
Cl14 Cl -0.0731(4) 0.2427(5) 0.558(1)
Cl15 Cl -0.0483(5) 0.2820(5) 0.3203(9)
Cl16 Cl 0.0485(5) 0.2912(5) 0.4902(9)
O1 O 0.180(2) 0.136(2) 0.298(4)
N1 N 0.080(1) 0.034(1) 0.246(3)
N2 N 0.066(1) 0.148(1) 0.639(2)
N3 N -0.116(1) 0.112(1) 0.403(2)
C1 C 0.098(1) 0.045(2) 0.168(3)
C2 C 0.122(1) 0.054(2) 0.067(3)
C3 C 0.077(1) 0.193(2) 0.683(3)
C4 C 0.094(1) 0.249(2) 0.737(3)
C5 C -0.145(2) 0.146(2) 0.386(3)
C6 C -0.185(2) 0.202(2) 0.367(3)
C7 C 0.259(3) 0.124(3) 0.410(5)
C8 C 0.217(3) 0.131(4) 0.370(7)
Mo2D* Mo -0.0312(1) -0.0674(1) 0.4369(2)
Mo3D* Mo 0.0546(1) -0.0511(1) 0.5431(2)
Mo1D* Mo -0.0373(1) -0.0178(1) 0.6157(2)
Cl3D* Cl -0.0576(4) 0.0948(4) 0.6299(7)
Cl4D* Cl 0.0454(4) -0.0015(4) 0.7088(6)
Cl1D* Cl -0.1163(3) -0.0316(4) 0.5084(8)
Cl2D* Cl -0.0140(3) -0.1285(4) 0.5920(7)
N2D* N -0.066(1) -0.148(1) 0.361(2)
N3D* N 0.116(1) -0.112(1) 0.597(2)
N1D* N -0.080(1) -0.034(1) 0.754(3)
C3D* C -0.077(1) -0.193(2) 0.317(3)
C5D* C 0.145(2) -0.146(2) 0.614(3)
C1D* C -0.098(1) -0.045(2) 0.832(3)
C4D* C -0.094(1) -0.249(2) 0.263(3)
C6D* C 0.185(2) -0.202(2) 0.633(3)
C2D* C -0.122(1) -0.054(2) 0.933(3)