#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000114.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_2000114
_chemical_formula_sum 'C16 H90 Cd2 Mo12 N4 O72 P8'
_journal_volume 145
_journal_year 1999
_journal_page_first 291
_journal_name_full 'J.Solid State Chem.'
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_[local]_cod_cif_authors_sg_H-M  'P n'
loop_
_publ_author_name
"A.Leclaire"
"A.Guesdon"
"F.Berrah"
"M.M.Borel"
"B.Raveau"
_cell_volume   3544.316
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,1/2+z
_cell_length_a 15.123(1)
_cell_length_b 12.305(1)
_cell_length_c 19.264(2)
_cell_angle_alpha 90
_cell_angle_beta 98.620(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cd 1.69
Mo 1.21
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.4826(7) 0.3958(5) 0.6766(6)
Mo2 Mo 0.3764(6) 0.4927(5) 0.5760(6)
Mo3 Mo 0.2514(7) 0.3417(6) 0.4428(6)
Mo4 Mo 0.2620(6) 0.1305(6) 0.4439(6)
Mo5 Mo 0.4000(6) -0.0036(5) 0.5790(6)
Mo6 Mo 0.4937(7) 0.1110(6) 0.6809(6)
Mo7 Mo 0.5023(7) 0.3927(5) 0.3220(6)
Mo8 Mo 0.5935(6) 0.5050(5) 0.4191(6)
Mo9 Mo 0.7351(6) 0.3692(6) 0.5591(6)
Mo10 Mo 0.7447(7) 0.1594(6) 0.5610(6)
Mo11 Mo 0.6149(6) 0.0004(5) 0.4252(6)
Mo12 Mo 0.5153(7) 0.1031(5) 0.3244(6)
P1 P 0.305(1) 0.241(2) 0.610(1)
P2 P 0.465(1) 0.249(2) 0.823(1)
P3 P 0.161(1) 0.514(2) 0.541(1)
P4 P 0.183(1) -0.048(2) 0.548(1)
P5 P 0.700(1) 0.262(2) 0.394(1)
P6 P 0.533(1) 0.242(2) 0.178(1)
P7 P 0.810(1) 0.556(2) 0.458(1)
P8 P 0.838(1) -0.023(2) 0.462(1)
Cd1 Cd 0.50000 0.2457(7) 0.50000
Cd2 Cd 0.5004(7) 0.2510(7) 1.0006(6)
O1 O 0.553(1) 0.493(2) 0.701(1)
O2 O 0.364(2) 0.470(2) 0.671(1)
O3 O 0.479(2) 0.391(2) 0.570(1)
O4 O 0.464(1) 0.356(1) 0.780(1)
O5 O 0.560(2) 0.254(3) 0.683(1)
O6 O 0.386(1) 0.249(2) 0.663(1)
O7 O 0.427(2) 0.617(2) 0.571(2)
O8 O 0.344(2) 0.461(2) 0.466(1)
O9 O 0.255(1) 0.569(2) 0.561(1)
O10 O 0.297(2) 0.341(2) 0.566(1)
O11 O 0.218(2) 0.369(3) 0.359(2)
O12 O 0.350(1) 0.248(2) 0.444(1)
O13 O 0.171(2) 0.25(2) 0.468(1)
O14 O 0.161(2) 0.444(4) 0.474(2)
O15 O 0.238(2) 0.096(2) 0.358(2)
O16 O 0.310(1) 0.145(2) 0.560(1)
O17 O 0.184(2) 0.007(3) 0.472(2)
O18 O 0.361(1) 0.018(2) 0.475(1)
O19 O 0.391(2) 0.013(2) 0.680(2)
O20 O 0.278(1) -0.078(2) 0.581(1)
O21 O 0.469(2) -0.116(2) 0.583(1)
O22 O 0.492(2) 0.116(3) 0.579(2)
O23 O 0.474(2) 0.158(2) 0.778(2)
O24 O 0.583(2) 0.028(3) 0.703(2)
O25 O 0.419(2) 0.473(2) 0.292(2)
O26 O 0.603(1) 0.259(2) 0.347(1)
O27 O 0.610(2) 0.476(2) 0.324(2)
O28 O 0.508(2) 0.392(3) 0.425(2)
O29 O 0.430(2) 0.239(3) 0.323(1)
O30 O 0.521(2) 0.354(2) 0.219(2)
O31 O 0.536(2) 0.615(2) 0.429(1)
O32 O 0.696(2) 0.366(2) 0.441(1)
O33 O 0.626(1) 0.482(2) 0.535(1)
O34 O 0.714(1) 0.590(2) 0.432(1)
O35 O 0.765(2) 0.390(2) 0.646(2)
O36 O 0.637(1) 0.263(2) 0.558(1)
O37 O 0.817(2) 0.491(3) 0.523(2)
O38 O 0.826(2) 0.266(2) 0.541(1)
O39 O 0.771(2) 0.132(3) 0.647(2)
O40 O 0.646(2) 0.028(2) 0.534(2)
O41 O 0.832(2) 0.045(3) 0.529(2)
O42 O 0.704(2) 0.160(2) 0.446(1)
O43 O 0.559(2) -0.114(3) 0.424(2)
O44 O 0.748(1) -0.057(2) 0.430(1)
O45 O 0.524(2) 0.112(2) 0.423(1)
O46 O 0.622(2) 0.028(2) 0.324(2)
O47 O 0.428(2) 0.013(2) 0.304(2)
O48 O 0.512(1) 0.147(2) 0.221(1)
O49 O 0.214(2) 0.225(2) 0.642(1)
O50 O 0.531(2) 0.248(2) 0.891(1)
O51 O 0.363(2) 0.243(2) 0.837(2)
O52 O 0.140(2) 0.445(2) 0.605(1)
O53 O 0.094(1) 0.609(1) 0.528(1)
O54 O 0.121(1) -0.143(2) 0.547(1)
O55 O 0.143(2) 0.032(2) 0.594(1)
O56 O 0.774(2) 0.263(2) 0.355(1)
O57 O 0.474(2) 0.236(2) 0.112(2)
O58 O 0.634(2) 0.242(2) 0.162(2)
O59 O 0.842(1) 0.475(2) 0.397(1)
O60 O 0.867(1) 0.655(2) 0.467(1)
O61 O 0.866(2) 0.070(2) 0.407(1)
O62 O 0.916(1) -0.090(1) 0.469(1)
O63 O 0.473(1) -0.044(2) 0.144(1)
O64 O 0.019(3) 0.469(4) 0.370(3)
O65 O -0.039(2) 0.457(3) 0.641(2)
O66 O 0.531(2) -0.025(2) 0.874(2)
O67 O 0.849(1) 0.247(3) 0.177(1)
O68 O 0.125(2) 0.251(3) 0.812(1)
O69 O -0.024(2) 0.242(4) 0.316(2)
O70 O 0.046(2) 0.257(2) 0.690(1)
O71 O 0.255(2) 0.071(2) 0.761(2)
O72 O -0.024(3) 0.257(5) 0.455(2)
O73? O 0.014(3) 0.201(3) 0.525(2)
O74 O 0.735(2) 0.407(2) 0.236(2)
N1 N 0.790(2) 0.256(3) 0.846(1)
N2 N 0.219(2) 0.242(3) 0.147(2)
C1 C 0.722(2) 0.166(2) 0.812(2)
C2 C 0.723(2) 0.354(3) 0.838(2)
C3 C 0.863(2) 0.264(4) 0.803(2)
C4 C 0.788(2) 0.262(3) 0.931(2)
C5 C 0.257(2) 0.350(3) 0.170(2)
C6 C 0.253(2) 0.138(3) 0.180(2)
C7 C 0.167(2) 0.250(3) 0.075(1)
C8 C 0.127(2) 0.250(5) 0.178(2)
O53A* O 0.594(1) 0.391(1) 1.028(1)
O54A O 0.621(1) 0.143(2) 1.047(1)
O57* O 0.474(2) 0.236(2) 1.112(2)
O60A* O 0.367(1) 0.345(2) 0.967(1)
O62A* O 0.416(1) 0.090(1) 0.969(1)
Cd2A* Cd 0.0004(7) 0.7490(7) 0.5006(6)
Cd2A** Cd 0.0004(7) -0.2510(7) 0.5006(6)
Cd2* Cd 0.5004(7) 0.2510(7) 0.0006(6)
Cd2A*** Cd 1.0004(7) 0.7490(7) 0.5006(6)
Cd2A**** Cd 1.0004(7) -0.2510(7) 0.5006(6)