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#$Date: 2017-09-22 12:02:07 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101144.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_1101144
loop_
_publ_author_name
'Achim Müller'
'Christian Beugholt'
'Paul Kögerler'
'Hartmut Bögge'
'Sergey Bud'ko'
'Marshall Luban'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       a.mueller@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. A. Müller'
_publ_contact_author_phone       '49 521 106 6153'
_publ_section_title
;
[MoV12O30(μ2-OH)10H2{NiII(H2O)3}4], a Highly Symmetrical ε-Keggin Unit
Capped with Four NiII Centers: Synthesis and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5176
_journal_page_last               5177
_journal_paper_doi               10.1021/ic0005285
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'H64 Mo12 Ni4 O66'
_chemical_formula_weight         2506.63
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7553(15)
_cell_length_b                   18.0498(9)
_cell_length_c                   12.2258(6)
_cell_measurement_temperature    183(2)
_cell_volume                     6124.2(5)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    2.719
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum data item value by changing it from
 'H64 I4 M N O78' to 'H64 Mo12 Ni4 O66'.

 Antanas Vaitkus,
 2017-09-22
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'H64 MO12 NI4 O66'
_cod_database_code               1101144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.278345(15) 0.42841(2) 1.04048(4) 0.02824(12) Uani 1 1 d . . .
Mo2 Mo 0.174249(15) 0.33512(2) 0.99910(3) 0.02665(11) Uani 1 1 d . . .
Mo3 Mo 0.264600(15) 0.33116(2) 1.26450(4) 0.02964(12) Uani 1 1 d . . .
Mo4 Mo 0.094472(14) 0.40491(2) 0.96452(3) 0.02197(11) Uani 1 1 d . . .
Mo5 Mo 0.253447(15) 0.40405(2) 1.44414(4) 0.03034(12) Uani 1 1 d . . .
Mo6 Mo 0.07910(2) 0.5000 1.18393(5) 0.02422(14) Uani 1 2 d S . .
Mo7 Mo 0.15047(3) 0.5000 1.40442(6) 0.03299(16) Uani 1 2 d S . .
Ni1 Ni 0.16638(3) 0.5000 0.81193(7) 0.02639(19) Uani 1 2 d S . .
Ni2 Ni 0.34138(3) 0.5000 1.34299(8) 0.0367(2) Uani 1 2 d S . .
Ni3 Ni 0.13903(2) 0.31703(4) 1.25965(5) 0.02745(15) Uani 1 1 d . . .
O1 O 0.23349(18) 0.5000 0.9370(4) 0.0282(10) Uani 1 2 d S . .
O2 O 0.22548(13) 0.40574(19) 1.1184(3) 0.0293(7) Uani 1 1 d . . .
O3 O 0.30834(17) 0.5000 1.1656(4) 0.0309(11) Uani 1 2 d S . .
O4 O 0.23140(13) 0.3463(2) 0.9334(3) 0.0310(7) Uani 1 1 d . . .
O5 O 0.30893(14) 0.3488(2) 1.1710(3) 0.0352(8) Uani 1 1 d . . .
O6 O 0.31957(15) 0.4104(2) 0.9775(4) 0.0418(9) Uani 1 1 d . . .
O7 O 0.13383(12) 0.34201(18) 1.0938(3) 0.0254(7) Uani 1 1 d . . .
O8 O 0.14558(12) 0.42090(19) 0.9027(3) 0.0265(7) Uani 1 1 d . . .
O9 O 0.21963(12) 0.2646(2) 1.1306(3) 0.0304(7) Uani 1 1 d . . .
O10 O 0.15178(14) 0.2610(2) 0.9085(3) 0.0374(8) Uani 1 1 d . . .
O11 O 0.21101(12) 0.34125(19) 1.3217(3) 0.0277(7) Uani 1 1 d . . .
O12 O 0.29573(13) 0.4180(2) 1.3557(3) 0.0324(8) Uani 1 1 d . . .
O13 O 0.29659(14) 0.2571(2) 1.3379(3) 0.0369(8) Uani 1 1 d . . .
O14 O 0.12208(18) 0.5000 1.0764(4) 0.0264(10) Uani 1 2 d S . .
O15 O 0.04998(12) 0.41953(19) 1.0632(3) 0.0273(7) Uani 1 1 d . . .
O16 O 0.06326(16) 0.5000 0.8665(4) 0.0234(9) Uani 1 2 d S . .
O17 O 0.05366(13) 0.3487(2) 0.8683(3) 0.0331(8) Uani 1 1 d . . .
O18 O 0.21192(19) 0.5000 1.3378(4) 0.0294(10) Uani 1 2 d S . .
O19 O 0.28353(18) 0.5000 1.5311(4) 0.0304(10) Uani 1 2 d S . .
O20 O 0.19643(13) 0.4217(2) 1.4946(3) 0.0305(7) Uani 1 1 d . . .
O21 O 0.28410(14) 0.3468(2) 1.5565(3) 0.0377(9) Uani 1 1 d . . .
O22 O 0.12169(12) 0.4248(2) 1.2832(3) 0.0279(7) Uani 1 1 d . . .
O23 O 0.03101(18) 0.5000 1.2302(4) 0.0316(11) Uani 1 2 d S . .
O24 O 0.11413(19) 0.5000 1.4824(4) 0.0333(11) Uani 1 2 d S . .
O25 O 0.18691(15) 0.4162(2) 0.7221(3) 0.0386(9) Uani 1 1 d . . .
O26 O 0.0980(2) 0.5000 0.6902(5) 0.0492(15) Uani 1 2 d S . .
O27 O 0.3738(2) 0.5000 1.5255(5) 0.0504(16) Uani 1 2 d S . .
O28 O 0.38781(16) 0.4186(3) 1.3320(4) 0.0577(12) Uani 1 1 d . . .
O29 O 0.15686(14) 0.2088(2) 1.2293(3) 0.0368(8) Uani 1 1 d . . .
O30 O 0.06603(13) 0.2932(2) 1.1977(3) 0.0427(9) Uani 1 1 d . . .
O31 O 0.14188(15) 0.2840(2) 1.4238(3) 0.0428(9) Uani 1 1 d . . .
OW1A O 0.4064(6) 0.3513(9) 1.5807(14) 0.087(4) Uiso 0.50 1 d P . .
OW1B O 0.4081(8) 0.3364(12) 1.5380(19) 0.122(7) Uiso 0.50 1 d P . .
OW2A O 0.0952(8) 0.3311(13) 0.6312(19) 0.132(7) Uani 0.50 1 d P . .
OW2B O 0.1035(6) 0.3459(8) 0.5736(13) 0.080(4) Uani 0.50 1 d P . .
OW3A O 0.0214(7) 0.3922(12) 1.4044(18) 0.135(6) Uiso 0.50 1 d P . .
OW3B O 0.0315(7) 0.3417(11) 1.3794(15) 0.110(5) Uiso 0.50 1 d P . .
OW4A O 0.0684(12) 0.2313(17) 0.693(3) 0.182(11) Uiso 0.50 1 d P . .
OW4B O 0.0452(12) 0.2561(17) 0.670(3) 0.167(10) Uiso 0.50 1 d P . .
OW5A O 0.3400(13) 0.5000 1.784(3) 0.164(11) Uiso 0.50 2 d SP . .
OW5B O 0.2731(7) 0.5000 1.7388(15) 0.081(5) Uiso 0.50 2 d SP . .
OW6A O 0.081(2) 0.0000 0.879(5) 0.26(2) Uiso 0.50 2 d SP . .
OW6B O 0.0453(16) 0.0000 0.770(4) 0.198(15) Uiso 0.50 2 d SP . .
OW7A O 0.070(3) 0.141(4) 1.116(6) 0.46(4) Uiso 0.50 1 d P . .
OW7B O 0.0694(8) 0.1562(13) 0.8757(19) 0.157(8) Uiso 0.50 1 d P . .
OW8A O 0.4827(10) 0.2526(18) 1.660(2) 0.203(11) Uiso 0.50 1 d P . .
OW8B O 0.489(3) 0.345(4) 1.543(6) 0.42(4) Uiso 0.50 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.699(4) . ?
Mo1 O3 1.955(4) . ?
Mo1 O1 1.958(4) . ?
Mo1 O5 2.095(4) . ?
Mo1 O4 2.132(4) . ?
Mo1 O2 2.152(4) . ?
Mo1 Mo1 2.5843(9) 6_565 ?
Mo2 O10 1.712(4) . ?
Mo2 O8 1.947(3) . ?
Mo2 O7 1.951(3) . ?
Mo2 O9 2.113(3) . ?
Mo2 O2 2.115(4) . ?
Mo2 O4 2.136(4) . ?
Mo2 Mo4 2.5839(6) . ?
Mo3 O13 1.698(4) . ?
Mo3 O12 1.952(4) . ?
Mo3 O11 1.967(3) . ?
Mo3 O5 2.058(4) . ?
Mo3 O9 2.082(3) . ?
Mo3 O2 2.204(3) . ?
Mo3 Mo5 2.6815(7) . ?
Mo4 O17 1.691(3) . ?
Mo4 O8 1.949(3) . ?
Mo4 O7 1.955(3) . ?
Mo4 O15 2.105(3) . ?
Mo4 O16 2.107(3) . ?
Mo4 O14 2.164(3) . ?
Mo5 O21 1.698(4) . ?
Mo5 O11 1.938(3) . ?
Mo5 O12 1.948(4) . ?
Mo5 O20 2.029(4) . ?
Mo5 O19 2.060(3) . ?
Mo5 O18 2.249(3) . ?
Mo6 O23 1.718(5) . ?
Mo6 O22 1.952(3) 6_565 ?
Mo6 O22 1.952(3) . ?
Mo6 O15 2.029(3) . ?
Mo6 O15 2.029(3) 6_565 ?
Mo6 O14 2.139(5) . ?
Mo6 Mo7 2.7652(9) . ?
Mo7 O24 1.680(5) . ?
Mo7 O22 1.964(3) . ?
Mo7 O22 1.964(3) 6_565 ?
Mo7 O20 1.999(3) 6_565 ?
Mo7 O20 1.999(3) . ?
Mo7 O18 2.254(5) . ?
Ni1 O1 2.031(5) . ?
Ni1 O8 2.036(3) 6_565 ?
Ni1 O8 2.036(3) . ?
Ni1 O26 2.043(6) . ?
Ni1 O25 2.086(4) 6_565 ?
Ni1 O25 2.086(4) . ?
Ni2 O3 2.033(5) . ?
Ni2 O12 2.053(4) . ?
Ni2 O12 2.053(4) 6_565 ?
Ni2 O28 2.054(5) 6_565 ?
Ni2 O28 2.054(5) . ?
Ni2 O27 2.088(5) . ?
Ni3 O7 2.028(3) . ?
Ni3 O11 2.045(3) . ?
Ni3 O22 2.059(4) . ?
Ni3 O31 2.065(4) . ?
Ni3 O30 2.071(4) . ?
Ni3 O29 2.093(4) . ?
O1 Mo1 1.958(4) 6_565 ?
O3 Mo1 1.955(4) 6_565 ?
O14 Mo4 2.164(3) 6_565 ?
O16 Mo4 2.107(3) 6_565 ?
O18 Mo5 2.249(3) 6_565 ?
O19 Mo5 2.060(3) 6_565 ?
OW1A OW1B 0.61(2) . ?
OW2A OW2B 0.868(19) . ?
OW3A OW3B 1.04(2) . ?
OW4A OW4B 0.79(4) . ?
OW4B OW8A 1.82(4) 8_454 ?
OW6A OW6B 1.37(6) . ?
OW8A OW4B 1.82(4) 8_556 ?
OW8B OW8B 1.44(12) 2_658 ?
