#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100210.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_7100210
loop_
_publ_author_name
'M. Khan'
'Samar Ayesh'
'Robert Doedens'
_publ_section_title
;
Synthesis and characterization of a novel
polyoxovanadate cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507531a
_journal_year                    2005
_chemical_formula_sum            'C40 H56 Cl N8 O46 V16'
_chemical_formula_weight         2235.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.205(4)
_cell_length_b                   20.186(5)
_cell_length_c                   22.101(5)
_cell_measurement_temperature    173(2)
_cell_volume                     7225(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.055
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
V1 V 0.69912(4) 0.23622(3) 0.32494(3) 0.00765(13) Uani 1 1 d . . .
V2 V 0.70977(4) 0.25454(3) 0.19377(3) 0.00814(13) Uani 1 1 d . . .
V3 V 0.63256(4) 0.37621(3) 0.30061(3) 0.00777(13) Uani 1 1 d . . .
V4 V 0.56475(4) 0.25460(3) 0.40983(3) 0.00803(13) Uani 1 1 d . . .
V5 V 0.55090(4) 0.11065(3) 0.35659(3) 0.00790(13) Uani 1 1 d . . .
V6 V 0.64238(4) 0.11117(3) 0.21678(3) 0.00792(13) Uani 1 1 d . . .
V7 V 0.56768(4) 0.37607(3) 0.15061(3) 0.00863(13) Uani 1 1 d . . .
V8 V 0.61356(4) 0.16528(3) 0.07827(3) 0.00872(13) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.24848(9) 0.2500 0.0319(4) Uani 1 2 d S . .
O1 O 0.70120(17) 0.18389(13) 0.25778(12) 0.0107(5) Uani 1 1 d . . .
O2 O 0.70526(16) 0.30495(13) 0.26688(12) 0.0100(5) Uani 1 1 d . . .
O3 O 0.64046(17) 0.30482(13) 0.36394(12) 0.0095(5) Uani 1 1 d . . .
O4 O 0.62978(16) 0.18363(13) 0.36748(12) 0.0099(5) Uani 1 1 d . . .
O5 O 0.66025(17) 0.31262(13) 0.14998(12) 0.0110(5) Uani 1 1 d . . .
O6 O 0.66769(17) 0.17685(13) 0.15165(12) 0.0107(5) Uani 1 1 d . . .
O7 O 0.61313(17) 0.40246(13) 0.22356(12) 0.0111(5) Uani 1 1 d . . .
O8 O 0.53660(17) 0.40057(13) 0.33053(12) 0.0109(5) Uani 1 1 d . . .
O9 O 0.49618(17) 0.17637(13) 0.41010(12) 0.0112(5) Uani 1 1 d . . .
O10 O 0.48640(17) 0.31086(13) 0.40321(12) 0.0110(5) Uani 1 1 d . . .
O11 O 0.60240(17) 0.08849(13) 0.28868(12) 0.0108(5) Uani 1 1 d . . .
O12 O 0.55219(17) 0.08752(13) 0.17071(12) 0.0112(5) Uani 1 1 d . . .
O13 O 0.78900(17) 0.22999(13) 0.35665(13) 0.0122(6) Uani 1 1 d . . .
O14 O 0.80437(18) 0.25563(14) 0.17568(13) 0.0138(6) Uani 1 1 d . . .
O15 O 0.69706(17) 0.42991(13) 0.32694(12) 0.0120(6) Uani 1 1 d . . .
O16 O 0.59903(18) 0.25995(14) 0.47863(12) 0.0140(6) Uani 1 1 d . . .
O17 O 0.57648(17) 0.05400(14) 0.40467(12) 0.0130(6) Uani 1 1 d . . .
O18 O 0.71043(17) 0.05497(13) 0.20524(12) 0.0122(6) Uani 1 1 d . . .
O19 O 0.59674(17) 0.43180(14) 0.10384(12) 0.0125(6) Uani 1 1 d . . .
O20 O 0.62922(18) 0.09092(14) 0.05189(12) 0.0129(6) Uani 1 1 d . . .
O21 O 0.64458(18) 0.21922(14) 0.02793(12) 0.0139(6) Uani 1 1 d . . .
O22 O 0.7542(2) 0.52781(17) 0.69103(14) 0.0230(7) Uani 1 1 d . . .
O23 O 0.2952(3) 0.13957(19) 0.57195(19) 0.0449(11) Uani 1 1 d . . .
N1 N 0.0889(2) 0.15833(19) 0.47703(17) 0.0216(8) Uani 1 1 d . . .
H31 H 0.0908 0.1904 0.5040 0.026 Uiso 1 1 calc R . .
N2 N 0.5628(3) 0.03749(19) 0.59198(19) 0.0276(9) Uani 1 1 d . . .
H32 H 0.5592 -0.0058 0.5884 0.033 Uiso 1 1 calc R . .
N3 N 0.7407(2) 0.47625(18) 0.57829(17) 0.0187(8) Uani 1 1 d . . .
H33 H 0.7484 0.5017 0.6103 0.022 Uiso 1 1 calc R . .
C1 C 0.0268(3) 0.1151(2) 0.4781(2) 0.0229(10) Uani 1 1 d . . .
H1 H -0.0145 0.1196 0.5073 0.028 Uiso 1 1 calc R . .
C2 C 0.0223(3) 0.0641(2) 0.4369(2) 0.0241(10) Uani 1 1 d . . .
H2 H -0.0221 0.0334 0.4369 0.029 Uiso 1 1 calc R . .
C3 C 0.0842(3) 0.0585(2) 0.3953(2) 0.0252(10) Uani 1 1 d . . .
H3 H 0.0832 0.0231 0.3670 0.030 Uiso 1 1 calc R . .
C4 C 0.1473(3) 0.1046(3) 0.3951(2) 0.0286(11) Uani 1 1 d . . .
H4 H 0.1895 0.1014 0.3665 0.034 Uiso 1 1 calc R . .
C5 C 0.1482(3) 0.1551(2) 0.4369(2) 0.0243(10) Uani 1 1 d . . .
H5 H 0.1907 0.1874 0.4371 0.029 Uiso 1 1 calc R . .
C6 C 0.6212(3) 0.0629(2) 0.6298(2) 0.0218(9) Uani 1 1 d . . .
H6 H 0.6563 0.0344 0.6532 0.026 Uiso 1 1 calc R . .
C7 C 0.6297(3) 0.1302(2) 0.6344(2) 0.0188(9) Uani 1 1 d . . .
H7 H 0.6711 0.1490 0.6606 0.023 Uiso 1 1 calc R . .
C8 C 0.5766(3) 0.1707(2) 0.6001(2) 0.0218(9) Uani 1 1 d . . .
H8 H 0.5824 0.2175 0.6022 0.026 Uiso 1 1 calc R . .
C9 C 0.5154(3) 0.1430(2) 0.5631(2) 0.0255(10) Uani 1 1 d . . .
H9 H 0.4779 0.1704 0.5405 0.031 Uiso 1 1 calc R . .
C10 C 0.5098(3) 0.0754(2) 0.5595(2) 0.0296(12) Uani 1 1 d . . .
H10 H 0.4684 0.0554 0.5340 0.035 Uiso 1 1 calc R . .
C11 C 0.7109(3) 0.3711(2) 0.5373(2) 0.0238(10) Uani 1 1 d . . .
H11 H 0.6989 0.3255 0.5427 0.029 Uiso 1 1 calc R . .
C12 C 0.7164(3) 0.3980(2) 0.4800(2) 0.0237(10) Uani 1 1 d . . .
H12 H 0.7075 0.3706 0.4453 0.028 Uiso 1 1 calc R . .
C13 C 0.7347(3) 0.4639(2) 0.4728(2) 0.0269(11) Uani 1 1 d . . .
H13 H 0.7391 0.4824 0.4335 0.032 Uiso 1 1 calc R . .
C14 C 0.7467(3) 0.5028(2) 0.5233(2) 0.0246(10) Uani 1 1 d . . .
H14 H 0.7593 0.5485 0.5191 0.029 Uiso 1 1 calc R . .
C15 C 0.7232(3) 0.4120(2) 0.5861(2) 0.0188(9) Uani 1 1 d . . .
H15 H 0.7194 0.3947 0.6258 0.023 Uiso 1 1 calc R . .
N16 N 0.0000 0.0447(3) 0.2500 0.0370(15) Uani 1 2 d S . .
H16 H 0.0000 0.0011 0.2500 0.044 Uiso 1 2 calc SR . .
C17 C 0.0700(3) 0.0797(3) 0.2357(2) 0.0304(11) Uani 1 1 d . . .
H17 H 0.1191 0.0574 0.2250 0.037 Uiso 1 1 calc R . .
C18 C 0.0666(5) 0.1477(3) 0.2374(3) 0.060(2) Uani 1 1 d . . .
H18 H 0.1154 0.1716 0.2290 0.072 Uiso 1 1 calc R . .
C19 C 0.0000 0.1816(3) 0.2500 0.064(4) Uani 1 2 d S . .
H19 H 0.0000 0.2287 0.2500 0.077 Uiso 1 2 calc SR . .
N20 N 0.5000 -0.0495(4) 0.2500 0.052(2) Uani 1 2 d S . .
C21 C 0.5562(4) -0.0824(4) 0.2855(3) 0.0478(18) Uani 1 1 d . . .
C22 C 0.5542(6) -0.1511(5) 0.2828(4) 0.095(4) Uani 1 1 d . . .
C23 C 0.5000 -0.1815(4) 0.2500 0.092(7) Uani 1 2 d S . .
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
V1 O13 1.600(3) . ?
V1 O1 1.823(3) . ?
V1 O4 1.829(3) . ?
V1 O2 1.895(3) . ?
V1 O3 1.903(3) . ?
V1 V2 2.9331(11) . ?
V1 V4 2.9455(13) . ?
V1 V3 3.0658(11) . ?
V2 O14 1.597(3) . ?
V2 O5 1.704(3) . ?
V2 O2 1.913(3) . ?
V2 O6 1.936(3) . ?
V2 O1 2.017(3) . ?
V3 O15 1.602(3) . ?
V3 O8 1.779(3) . ?
V3 O7 1.801(3) . ?
V3 O3 2.010(3) . ?
V3 O2 2.018(3) . ?
V4 O16 1.605(3) . ?
V4 O10 1.706(3) . ?
V4 O3 1.909(3) . ?
V4 O9 1.931(3) . ?
V4 O4 2.026(3) . ?
V5 O17 1.606(3) . ?
V5 O11 1.798(3) . ?
V5 O12 1.818(3) 2_655 ?
V5 O4 1.960(3) . ?
V5 O9 2.004(3) . ?
V6 O18 1.608(3) . ?
V6 O11 1.796(3) . ?
V6 O12 1.817(3) . ?
V6 O1 1.956(3) . ?
V6 O6 2.010(3) . ?
V7 O19 1.609(3) . ?
V7 O8 1.823(3) 2_655 ?
V7 O7 1.829(3) . ?
V7 O10 1.961(3) 2_655 ?
V7 O5 1.973(3) . ?
V8 O20 1.633(3) . ?
V8 O21 1.647(3) . ?
V8 O9 1.819(3) 2_655 ?
O6 V8 1.832(3) . ?
O8 V7 1.823(3) 2_655 ?
O9 V8 1.819(3) 2_655 ?
O10 V7 1.961(3) 2_655 ?
O12 V5 1.818(3) 2_655 ?
N1 C5 1.331(6) . ?
N1 C1 1.333(6) . ?
N2 C10 1.341(6) . ?
N2 C6 1.343(6) . ?
N3 C14 1.335(6) . ?
N3 C15 1.339(6) . ?
C1 C2 1.374(6) . ?
C2 C3 1.387(7) . ?
C3 C4 1.382(7) . ?
C4 C5 1.376(7) . ?
C6 C7 1.369(6) . ?
C7 C8 1.393(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.370(7) . ?
C11 C15 1.366(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.375(7) . ?
C13 C14 1.372(7) . ?
N16 C17 1.383(6) . ?
N16 C17 1.383(6) 2 ?
C17 C18 1.374(8) . ?
C18 C19 1.316(8) . ?
C19 C18 1.316(8) 2 ?
N20 C21 1.356(7) 2_655 ?
N20 C21 1.356(8) . ?
C21 C22 1.387(13) . ?
C22 C23 1.277(13) . ?
C23 C22 1.277(13) 2_655 ?
