data_2000113
_chemical_formula_sum 'C16 H86 Cd4 Mo12 N4 O72 P8'
_journal_volume 145
_journal_year 1999
_journal_page_first 291
_journal_name_full 'J.Solid State Chem.'
loop_
_publ_author_name
"A.Leclaire"
"A.Guesdon"
"F.Berrah"
"M.M.Borel"
"B.Raveau"
_cell_volume   3879.088
_refine_ls_R_factor_gt 0.057
_refine_ls_wR_factor_gt 0.057
_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 14.503(1)
_cell_length_b 12.267(1)
_cell_length_c 22.202(2)
_cell_angle_alpha 90
_cell_angle_beta 100.867(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cd 1.59
Mo 1.37
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
P1 P 0.1601(4) 0.7868(4) 0.3776(3)
P2 P 0.2250(3) 0.4864(4) 0.4659(2)
P3 P 0.1667(4) 0.4641(4) 0.6426(2)
P4 P 0.2012(4) 0.1768(5) 0.3560(3)
O1 O 0.383(1) 0.384(1) 0.2904(7)
O2 O 0.4092(9) 0.283(1) 0.4094(6)
O3 O 0.2710(9) 0.391(1) 0.4365(6)
O4 O 0.2836(1) 0.277(1) 0.3660(7)
O5 O 0.4174(8) 0.507(1) 0.4007(5)
O6 O 0.2289(8) 0.506(1) 0.3270(5)
O7 O 0.411(1) 0.132(1) 0.5133(6)
O8 O 0.2540(9) 0.160(1) 0.4203(6)
O9 O 0.2465(9) 0.252(1) 0.5660(6)
O10 O 0.425(1) 0.359(1) 0.5322(7)
O11 O 0.393(1) 0.250(1) 0.6396(6)
O12 O 0.228(1) 0.370(1) 0.6359(6)
O13 O 0.3960(8) 0.482(1) 0.6303(5)
O14 O 0.2588(8) 0.481(1) 0.5360(5)
O15 O 0.376(1) 0.711(1) 0.6515(7)
O16 O 0.220(1) 0.571(1) 0.6422(6)
O17 O 0.2281(9) 0.711(1) 0.5481(6)
O18 O 0.4128(9) 0.628(1) 0.5375(6)
O19 O 0.379(1) 0.856(1) 0.5291(7)
O20 O 0.2205(9) 0.821(1) 0.4384(6)
O21 O 0.392(1) 0.726(1) 0.4223(6)
O22 O 0.2607(9) 0.595(1) 0.4424(6)
O23 O 0.373(1) 0.646(1) 0.2960(7)
O24 O 0.222(1) 0.729(1) 0.3376(6)
O25 O 0.118(1) 0.892(1) 0.3432(6)
O26 O 0.0781(9) 0.716(1) 0.3859(6)
O27 O 0.1200(9) 0.478(1) 0.4463(5)
O28 O 0.1330(9) 0.457(1) 0.7066(6)
O29 O 0.0725(9) 0.467(1) 0.5981(6)
O30 O 0.201(1) 0.076(1) 0.3174(7)
O31 O 0.096(1) 0.200(2) 0.3612(8)
O32 O -0.050(1) 0.324(1) 0.5004(7)
O33 O 0.028(1) 0.393(2) 0.2963(8)
O34 O 0.035(1) 0.624(1) 0.2513(8)
O35 O 0.153(1) 0.774(2) 0.2143(8)
O36 O 0.078(1) 0.194(2) 0.4692(7)
N1 N 0.454(1) 0.010(2) 0.3196(8)
N2 N 0.150(2) 0.023(2) 0.622(1)
C1 C 0.428(2) 0.004(2) 0.384(1)
C2 C 0.560(2) 0.010(2) 0.329(1)
C3 C 0.409(2) -0.088(2) 0.282(1)
C4 C 0.423(2) 0.117(2) 0.288(1)
C5 C 0.213(2) 0.009(3) 0.576(1)
C6 C 0.208(3) 0.012(4) 0.684(2)
C7 C 0.071(3) -0.055(3) 0.607(2)
C8 C 0.108(3) 0.142(3) 0.619(2)
Mo1 Mo 0.3312(1) 0.3997(1) 0.35156(9)
Mo2 Mo 0.3477(1) 0.2407(1) 0.48631(8)
Mo3 Mo 0.3367(1) 0.3390(1) 0.58914(9)
Mo4 Mo 0.3260(1) 0.6265(1) 0.59719(9)
Mo5 Mo 0.3251(1) 0.7434(1) 0.49912(8)
Mo6 Mo 0.3261(1) 0.6111(1) 0.35685(9)
Cd1 Cd 0.50000 0.50000 0.50000
Cd2 Cd 0.00000 0.50000 0.50000
Cd3 Cd 0.0586(1) 0.5473(1) 0.34854(7)
O5B* O 0.5826(8) 0.493(1) 0.5993(5)
O10B* O 0.575(1) 0.641(1) 0.4678(7)
O18B* O 0.5872(9) 0.372(1) 0.4625(6)
Mo1B* Mo 0.6688(1) 0.6003(1) 0.64844(9)
Mo2B* Mo 0.6523(1) 0.7593(1) 0.51369(8)
Mo3B* Mo 0.6633(1) 0.6610(1) 0.41086(9)
Mo4B* Mo 0.6740(1) 0.3735(1) 0.40281(9)
Mo5B* Mo 0.6749(1) 0.2566(1) 0.50088(8)
Mo6B* Mo 0.6739(1) 0.3889(1) 0.64315(9)
O1B* O 0.617(1) 0.616(1) 0.7096(7)
O2B* O 0.5908(9) 0.717(1) 0.5906(6)
P2B* P 0.7750(3) 0.5136(4) 0.5341(2)
O3B* O 0.7290(9) 0.609(1) 0.5635(6)
O14B* O 0.7412(8) 0.519(1) 0.4640(5)
O22B* O 0.7393(9) 0.405(1) 0.5576(6)
O27B* O 0.8800(9) 0.522(1) 0.5537(5)
P4B* P 0.7988(4) 0.8232(5) 0.6440(3)
O4B* O 0.7164(1) 0.723(1) 0.6340(7)
O8B* O 0.7460(9) 0.840(1) 0.5797(6)
O30B* O 0.799(1) 0.924(1) 0.6826(7)
O31B* O 0.904(1) 0.800(2) 0.6388(8)
O6B* O 0.7711(8) 0.494(1) 0.6730(5)
O7B* O 0.589(1) 0.868(1) 0.4867(6)
O9B* O 0.7535(9) 0.748(1) 0.4340(6)
O11B* O 0.607(1) 0.750(1) 0.3604(6)
P3B* P 0.8333(4) 0.5359(4) 0.3574(2)
O12B* O 0.772(1) 0.630(1) 0.3641(6)
O16B* O 0.780(1) 0.429(1) 0.3578(6)
O28B* O 0.8670(9) 0.543(1) 0.2934(6)
O29B* O 0.9275(9) 0.533(1) 0.4019(6)
O13B* O 0.6040(8) 0.518(1) 0.3697(5)
O15B* O 0.624(1) 0.289(1) 0.3485(7)
O17B* O 0.7719(9) 0.289(1) 0.4519(6)
O19B* O 0.621(1) 0.144(1) 0.4709(7)
P1B* P 0.8399(4) 0.2132(4) 0.6224(3)
O20B* O 0.7795(9) 0.179(1) 0.5616(6)
O24B* O 0.778(1) 0.271(1) 0.6624(6)
O25B* O 0.882(1) 0.108(1) 0.6568(6)
O26B* O 0.9219(9) 0.284(1) 0.6141(6)
O21B* O 0.608(1) 0.274(1) 0.5777(6)
O23B* O 0.627(1) 0.354(1) 0.7040(7)
Cd3B* Cd 0.9414(1) 0.4527(1) 0.65146(7)
O32B* O 0.050(1) 0.676(1) 0.4996(7)
O33B* O 0.972(1) 0.607(2) 0.7037(8)
O34B* O 0.965(1) 0.376(1) 0.7487(8)
Cd3B** Cd -0.0586(1) 0.4527(1) 0.65146(7)
O27B** O -0.1200(9) 0.522(1) 0.5537(5)
O29B** O -0.0725(9) 0.533(1) 0.4019(6)
Cd2* Cd 1.00000 0.50000 0.50000
Cd3* Cd 1.0586(1) 0.5473(1) 0.34854(7)
O29* O 1.0725(9) 0.467(1) 0.5981(6)