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#$Date: 2017-08-16 02:14:33 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000116.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_2000116
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 Mo₁₂MP₈X₆₂
 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            'C8 H58 Mo12 N2 O74 P8 Zn3'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.772(8)
_cell_angle_beta                 71.517(9)
_cell_angle_gamma                76.728(7)
_cell_formula_units_Z            1
_cell_length_a                   11.535(1)
_cell_length_b                   14.344(1)
_cell_length_c                   14.500(2)
_cell_volume                     2089.804
_exptl_crystal_density_diffrn    2.35
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.055
_cod_database_code               2000116
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.7807(2) 0.3118(2) 0.5579(2)
Mo2 Mo 0.5961(2) 0.2719(2) 0.7197(2)
Mo3 Mo 0.3031(2) 0.2907(2) 0.6872(2)
Mo4 Mo 0.2720(2) 0.3477(2) 0.5044(2)
Mo5 Mo 0.5225(2) 0.3960(2) 0.2851(2)
Mo6 Mo 0.7399(2) 0.3829(2) 0.3079(2)
Zn1 Zn 0.50000 0.50000 0.50000
Zn2 Zn 0.5648(3) -0.0053(2) 0.6521(3)
P1 P 0.5611(6) 0.2210(5) 0.5170(6)
P2 P 0.4266(7) 0.0825(5) 0.8365(6)
P3 P 0.9364(6) 0.1849(5) 0.3970(6)
P4 P 0.3296(7) 0.2331(5) 0.3342(6)
O1 O 0.873(2) 0.357(1) 0.598(1)
O2 O 0.619(1) 0.390(1) 0.593(1)
O3 O 0.808(1) 0.421(1) 0.408(1)
O4 O 0.737(1) 0.185(1) 0.664(1)
O5 O 0.923(2) 0.220(1) 0.487(1)
O6 O 0.681(1) 0.272(1) 0.469(1)
O7 O 0.641(2) 0.305(1) 0.802(1)
O8 O 0.528(2) 0.142(1) 0.825(1)
O9 O 0.411(2) 0.335(1) 0.752(1)
O10 O 0.501(1) 0.228(1) 0.628(1)
O11 O 0.167(2) 0.339(1) 0.743(2)
O12 O 0.265(1) 0.218(1) 0.615(1)
O13 O 0.317(2) 0.154(1) 0.799(1)
O14 O 0.356(1) 0.408(1) 0.563(1)
O15 O 0.127(2) 0.410(1) 0.525(2)
O16 O 0.239(1) 0.274(1) 0.417(1)
O17 O 0.346(1) 0.451(1) 0.362(1)
O18 O 0.471(2) 0.280(1) 0.451(1)
O19 O 0.533(2) 0.487(1) 0.169(2)
O20 O 0.584(1) 0.457(1) 0.358(1)
O21 O 0.665(2) 0.299(1) 0.270(1)
O22 O 0.432(2) 0.300(1) 0.263(1)
O23 O 0.803(2) 0.470(1) 0.201(2)
O24 O 0.891(2) 0.273(1) 0.315(1)
O25 O 0.599(2) 0.108(1) 0.521(1)
O26 O 0.476(2) 0.001(1) 0.787(2)
O27 O 0.377(2) 0.026(1) 0.957(1)
O28 O 1.066(2) 0.140(1) 0.364(1)
O29 O 0.852(2) 0.096(1) 0.436(1)
O30 O 0.378(2) 0.125(1) 0.387(2)
O31 O 0.250(2) 0.236(1) 0.263(1)
O32 O 0.384(2) 0.001(2) 0.613(2)
O33 O 0.733(2) -0.007(1) 0.689(1)
O34 O 0.634(2) 0.165(2) 0.015(2)
O35 O 0.708(2) 0.148(2) 0.183(2)
O36 O 0.354(3) 0.166(2) 0.066(2)
O37 O 0.061(3) 0.488(2) 0.324(3)
C1 C 0.036(4) 0.019(3) 0.940(3)
C2 C -0.072(3) 0.084(3) 0.886(3)
C3 C -0.009(3) 0.137(2) 0.760(3)
C4 C 0.044(3) 0.052(3) 0.711(3)
N1 N 0.103(2) 0.103(2) 0.597(2)
C1A* C -0.036(4) -0.019(3) 1.060(3)
C2A* C 0.072(3) -0.084(3) 1.114(3)
C3A* C 0.009(3) -0.137(2) 1.240(3)
C4A* C -0.044(3) -0.052(3) 1.289(3)
N1A* N -0.103(2) -0.103(2) 1.403(2)
O2A* O 0.381(1) 0.610(1) 0.407(1)
O14A* O 0.644(1) 0.592(1) 0.437(1)
O20A* O 0.416(1) 0.543(1) 0.642(1)
Mo1A* Mo 0.2193(2) 0.6882(2) 0.4421(2)
Mo2A* Mo 0.4039(2) 0.7281(2) 0.2803(2)
Mo3A* Mo 0.6969(2) 0.7093(2) 0.3128(2)
Mo4A* Mo 0.7280(2) 0.6523(2) 0.4956(2)
Mo5A* Mo 0.4775(2) 0.6040(2) 0.7149(2)
Mo6A* Mo 0.2601(2) 0.6171(2) 0.6921(2)
O1A* O 0.127(2) 0.643(1) 0.402(1)
O3A* O 0.192(1) 0.579(1) 0.592(1)
O4A* O 0.263(1) 0.815(1) 0.336(1)
P3A* P 0.0636(6) 0.8151(5) 0.6030(6)
O5A* O 0.077(2) 0.780(1) 0.513(1)
O24A* O 0.109(2) 0.727(1) 0.685(1)
O28A* O -0.066(2) 0.860(1) 0.636(1)
O29A* O 0.148(2) 0.904(1) 0.564(1)
P1A* P 0.4389(6) 0.7790(5) 0.4830(6)
O6A* O 0.319(1) 0.728(1) 0.531(1)
O10A* O 0.499(1) 0.772(1) 0.372(1)
O18A* O 0.529(2) 0.720(1) 0.549(1)
O25A* O 0.401(2) 0.892(1) 0.479(1)
O7A* O 0.359(2) 0.695(1) 0.198(1)
P2A* P 0.5734(7) 0.9175(5) 0.1635(6)
O8A* O 0.472(2) 0.858(1) 0.175(1)
O13A* O 0.683(2) 0.846(1) 0.201(1)
O26A* O 0.524(2) 0.999(1) 0.213(2)
O27A* O 0.623(2) 0.974(1) 0.043(1)
O9A* O 0.589(2) 0.665(1) 0.248(1)
O11A* O 0.833(2) 0.661(1) 0.257(2)
O12A* O 0.735(1) 0.782(1) 0.385(1)
O15A* O 0.873(2) 0.590(1) 0.475(2)
P4A* P 0.6704(7) 0.7669(5) 0.6658(6)
O16A* O 0.761(1) 0.726(1) 0.583(1)
O22A* O 0.568(2) 0.700(1) 0.737(1)
O30A* O 0.622(2) 0.875(1) 0.613(2)
O31A* O 0.750(2) 0.764(1) 0.737(1)
O17A* O 0.654(1) 0.549(1) 0.638(1)
O19A* O 0.467(2) 0.513(1) 0.831(2)
O21A* O 0.335(2) 0.701(1) 0.730(1)
O23A* O 0.197(2) 0.530(1) 0.799(2)
Zn2A* Zn 0.4352(3) 1.0053(2) 0.3479(3)
O32A* O 0.616(2) 0.999(2) 0.387(2)
O33A* O 0.267(2) 1.007(1) 0.311(1)
O30A** O 0.622(2) -0.125(1) 0.613(2)
Zn2A** Zn 0.4352(3) 0.0053(2) 0.3479(3)
Zn2* Zn 0.5648(3) 0.9947(2) 0.6521(3)
O30* O 0.378(2) 1.125(1) 0.387(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Mo 1.32
N 0.68
O 0.68
P 1.05
Zn 1.45
