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#$Date: 2019-10-09 17:54:25 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100290.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_4100290
loop_
_publ_author_name
'Daniel, Charles'
'Hartl, Hans'
_publ_section_title
;
 Neutral and Cationic VIV/VV Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V₆O₇(OR)₁₂]ⁿ⁺(R = --CH₃, --C₂H₅): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C26 H64 Cl16 O19 Sb2 V6'
_chemical_formula_weight         1797.11
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.445(3)
_cell_angle_beta                 102.351(4)
_cell_angle_gamma                93.771(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1503(19)
_cell_length_b                   11.584(2)
_cell_length_c                   12.829(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1509.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.977
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4100290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sb1 Sb 0.860538(8) 0.917433(8) 0.692137(8) 0.01402(2) Uani 1 1 d . . .
V2 V 0.66183(2) 0.444858(19) -0.078019(18) 0.01047(4) Uani 1 1 d . . .
V1 V 0.62615(2) 0.667145(19) 0.137374(18) 0.01021(4) Uani 1 1 d . . .
V3 V 0.45219(2) 0.614651(19) -0.113332(18) 0.01014(4) Uani 1 1 d . . .
Cl6 Cl 1.07543(3) 0.99459(3) 0.75127(3) 0.02462(7) Uani 1 1 d . . .
Cl4 Cl 0.86230(4) 0.88360(4) 0.50071(3) 0.02550(8) Uani 1 1 d . . .
Cl3 Cl 0.81747(3) 1.12087(3) 0.71644(3) 0.02162(7) Uani 1 1 d . . .
Cl1 Cl 0.64546(3) 0.83980(3) 0.63259(4) 0.02855(8) Uani 1 1 d . . .
Cl2 Cl 0.85621(4) 0.95001(4) 0.88339(3) 0.02962(8) Uani 1 1 d . . .
Cl5 Cl 0.90852(3) 0.71544(3) 0.67097(3) 0.02186(7) Uani 1 1 d . . .
Cl1L Cl 0.68128(4) 0.20529(4) 0.43732(4) 0.03616(10) Uani 1 1 d . . .
Cl2L Cl 0.88930(4) 0.37402(4) 0.61368(4) 0.03553(10) Uani 1 1 d . . .
C321 C 0.72629(12) 0.23688(12) 0.00497(12) 0.0153(2) Uani 1 1 d . . .
H21A H 0.7596 0.2217 -0.0616 0.018 Uiso 1 1 calc R . .
H21B H 0.6614 0.1687 -0.0113 0.018 Uiso 1 1 calc R . .
C322 C 0.82818(13) 0.24318(14) 0.10648(13) 0.0203(3) Uani 1 1 d . . .
H22A H 0.8906 0.3129 0.1247 0.030 Uiso 1 1 calc R . .
H22B H 0.8648 0.1685 0.0884 0.030 Uiso 1 1 calc R . .
H22C H 0.7939 0.2521 0.1708 0.030 Uiso 1 1 calc R . .
C121 C 0.88001(12) 0.62946(14) 0.09537(12) 0.0186(3) Uani 1 1 d . . .
H31A H 0.9159 0.5569 0.1006 0.022 Uiso 1 1 calc R . .
H31B H 0.9010 0.6923 0.1712 0.022 Uiso 1 1 calc R . .
C122 C 0.93485(14) 0.67690(15) 0.01739(14) 0.0246(3) Uani 1 1 d . . .
H32A H 0.9183 0.6132 -0.0567 0.037 Uiso 1 1 calc R . .
H32B H 1.0229 0.7001 0.0483 0.037 Uiso 1 1 calc R . .
H32C H 0.8983 0.7477 0.0108 0.037 Uiso 1 1 calc R . .
C311 C 0.77267(13) 0.54862(13) 0.28745(12) 0.0180(3) Uani 1 1 d . . .
H41A H 0.8174 0.6321 0.3152 0.022 Uiso 1 1 calc R . .
H41B H 0.8206 0.4935 0.2439 0.022 Uiso 1 1 calc R . .
C312 C 0.76097(17) 0.51296(18) 0.38673(14) 0.0328(4) Uani 1 1 d . . .
H42A H 0.7164 0.5694 0.4318 0.049 Uiso 1 1 calc R . .
H42B H 0.8422 0.5161 0.4327 0.049 Uiso 1 1 calc R . .
H42C H 0.7167 0.4304 0.3596 0.049 Uiso 1 1 calc R . .
C211 C 0.47737(13) 0.74572(12) 0.30720(11) 0.0165(3) Uani 1 1 d . . .
H61A H 0.5351 0.7118 0.3531 0.020 Uiso 1 1 calc R . .
H61B H 0.3952 0.7269 0.3166 0.020 Uiso 1 1 calc R . .
C212 C 0.51323(15) 0.88363(13) 0.34887(14) 0.0240(3) Uani 1 1 d . . .
H62A H 0.5986 0.9028 0.3496 0.036 Uiso 1 1 calc R . .
H62B H 0.5025 0.9197 0.4247 0.036 Uiso 1 1 calc R . .
H62C H 0.4616 0.9166 0.2989 0.036 Uiso 1 1 calc R . .
C131 C 0.63445(13) 0.85331(12) 0.02532(12) 0.0173(3) Uani 1 1 d . . .
H71A H 0.6077 0.8593 -0.0495 0.021 Uiso 1 1 calc R . .
H71B H 0.7228 0.8491 0.0402 0.021 Uiso 1 1 calc R . .
C132 C 0.61080(14) 0.96711(12) 0.11450(13) 0.0222(3) Uani 1 1 d . . .
H72A H 0.5234 0.9715 0.0997 0.033 Uiso 1 1 calc R . .
H72B H 0.6545 1.0397 0.1115 0.033 Uiso 1 1 calc R . .
H72C H 0.6395 0.9624 0.1888 0.033 Uiso 1 1 calc R . .
C231 C 0.65906(14) 0.59637(14) -0.23248(12) 0.0194(3) Uani 1 1 d . . .
H91A H 0.7422 0.5747 -0.2228 0.023 Uiso 1 1 calc R . .
H91B H 0.6663 0.6858 -0.2082 0.023 Uiso 1 1 calc R . .
C232 C 0.59144(16) 0.54062(15) -0.35571(13) 0.0251(3) Uani 1 1 d . . .
H92A H 0.5831 0.4520 -0.3798 0.038 Uiso 1 1 calc R . .
H92B H 0.6372 0.5686 -0.4004 0.038 Uiso 1 1 calc R . .
H92C H 0.5106 0.5654 -0.3662 0.038 Uiso 1 1 calc R . .
C1L C 0.84401(15) 0.23411(15) 0.49399(15) 0.0273(3) Uani 1 1 d . . .
H1L1 H 0.8847 0.2391 0.4356 0.033 Uiso 1 1 calc R . .
H1L2 H 0.8704 0.1660 0.5166 0.033 Uiso 1 1 calc R . .
O2 O 0.77499(9) 0.40549(9) -0.13160(8) 0.01673(19) Uani 1 1 d . . .
O32 O 0.67391(8) 0.35256(8) 0.02775(8) 0.01249(17) Uani 1 1 d . . .
O12 O 0.74486(8) 0.59714(8) 0.05474(8) 0.01296(17) Uani 1 1 d . . .
O31 O 0.65127(8) 0.54312(8) 0.21251(8) 0.01219(17) Uani 1 1 d . . .
O1 O 0.71973(9) 0.77848(8) 0.23336(8) 0.01484(18) Uani 1 1 d . . .
O21 O 0.47753(8) 0.68692(8) 0.18684(8) 0.01231(17) Uani 1 1 d . . .
O13 O 0.56792(9) 0.74044(8) 0.02611(8) 0.01279(17) Uani 1 1 d . . .
O123 O 0.5000 0.5000 0.0000 0.0101(2) Uani 1 2 d S . .
O23 O 0.59523(9) 0.55343(9) -0.16034(8) 0.01480(18) Uani 1 1 d . . .
O3 O 0.42472(9) 0.70301(9) -0.18404(8) 0.01523(18) Uani 1 1 d . . .
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
Sb1 Cl4 2.3591(6) . ?
Sb1 Cl2 2.3667(6) . ?
Sb1 Cl6 2.3675(5) . ?
Sb1 Cl3 2.3675(5) . ?
Sb1 Cl1 2.3703(5) . ?
Sb1 Cl5 2.3745(5) . ?
V2 O2 1.5844(10) . ?
V2 O32 1.9771(9) . ?
V2 O23 1.9800(9) . ?
V2 O12 1.9949(10) . ?
V2 O21 2.0087(9) 2_665 ?
V2 O123 2.2726(4) . ?
V1 O1 1.5761(10) . ?
V1 O21 1.8985(10) . ?
V1 O13 1.9138(9) . ?
V1 O12 1.9241(10) . ?
V1 O31 1.9827(9) . ?
V1 O123 2.2677(3) . ?
V3 O3 1.5827(9) . ?
V3 O23 1.9199(10) . ?
V3 O32 1.9441(10) 2_665 ?
V3 O31 1.9586(9) 2_665 ?
V3 O13 2.0045(10) . ?
V3 O123 2.2823(3) . ?
Cl1L C1L 1.7683(17) . ?
Cl2L C1L 1.7729(18) . ?
C321 O32 1.4620(15) . ?
C321 C322 1.5116(18) . ?
C121 O12 1.4638(16) . ?
C121 C122 1.503(2) . ?
C311 O31 1.4669(15) . ?
C311 C312 1.491(2) . ?
C211 O21 1.4660(16) . ?
C211 C212 1.5012(19) . ?
C131 O13 1.4644(15) . ?
C131 C132 1.512(2) . ?
C231 O23 1.4670(16) . ?
C231 C232 1.494(2) . ?
O32 V3 1.9441(10) 2_665 ?
O31 V3 1.9586(9) 2_665 ?
O21 V2 2.0087(10) 2_665 ?
O123 V1 2.2677(3) 2_665 ?
O123 V2 2.2726(4) 2_665 ?
O123 V3 2.2823(3) 2_665 ?
