#------------------------------------------------------------------------------
#$Date: 2017-08-16 00:14:33 +0100 (Wed, 16 Aug 2017) $
#$Revision: 199775 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000113.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_2000113
loop_
_publ_author_name
'Leclaire, A.'
'Guesdon, A.'
'Berrah, F.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
 Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~
 Clusters
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1999.8268
_journal_volume                  145
_journal_year                    1999
_chemical_formula_sum            'C16 H86 Cd4 Mo12 N4 O72 P8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.867(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.503(1)
_cell_length_b                   12.267(1)
_cell_length_c                   22.202(2)
_cell_volume                     3879.088
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.057
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000113
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
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)
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