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Acta Cryst. (2007). E63, m2604
https://doi.org/10.1107/S1600536807046466
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Retracted: Poly[[aqua­(2,2′-bipyridine)(μ3-pyridine-3,4-dicarboxyl­ato)nickel(II)] mono­hydrate]

Z. Li, S. Wang, Q. Zhang and X. Yu
The asymmetric unit of the title compound, {[Ni(C7H3NO4)(C10H8N2)(H2O)]·H2O}n, contains one nickel cation chelated by a 2,2′-bipyridine ligand and further coordinated by two monodentate carboxyl­ate groups belonging to two independent pyridine-3,4-dicarboxyl­ate ligands and one water mol­ecule. The NiII atom is six-coordinate, exhibiting octa­hedral geometry with three N and three O atoms. Each pair of neighbouring NiII cations is bridged by two independent pyridine-3,4-dicarboxyl­ate ligands, which are coordinated to two further NiII cations through pyridine N atoms to give corrugated layers parallel to the (110) plane. The coordinated and uncoordinated water mol­ecules act as donors in O—H...O hydrogen bonds.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807046466/cf2139sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807046466/cf2139Isup2.hkl
Contains datablock I

CCDC reference: 1206141

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.050
  • wR factor = 0.157
  • Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT415_ALERT_2_C Short Inter D-H..H-X       H4W    ..  H12     ..       2.12 Ang.


Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6


   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check
Comment top

Complexes containing carboxylic acids have been the interest of chemists due to their potential applications, such as in catalysis, optics, information storage, medicine, molecular electrochemistry, biochemistry and biological pharmaceutics (Li et al., 1993; Go et al., 2004). Thus far, N-containing aromatic carboxylic acids have been widely used in dye intermediates, organic synthesis, sensitization materials, functional pigments, adipiodone and acetrizoic acid (An et al., 2000). Pyridinecarboxylic acids are also good ligands in coordination chemistry due to their strong coordination ability and versatile coordination modes, so much attention has been paid to them in recent decades (Baroni et al., 1996; Hundal et al., 2002). Here we report the new title nickel complex.

The asymmetric unit of the title compound contains one nickel cation chelated by a 2,2'-bipyridine ligand and further coordinated by two monodentate carboxylate groups belonging to two independent pyridine-3,4-dicarboxylate ligands and one water molecule (Fig. 1). NiII is six-coordinate, exhibiting octahedral geometry with three N and three O atoms. Each pair of neighboring NiII cations is bridged by two independent pyridine-3,4-dicarboxylate ligands, which are coordinated to two further NiII cations through pyridine N atoms to give corrugated layers parallel to the (110) plane (Fig. 2). The coordinated and uncoordinated water molecules act as donors in O—H···O hydrogen bonds.

Related literature top

For related literature, see: An et al. (2000); Baroni et al. (1996); Go et al. (2004); Hundal et al. (2002); Li et al. (1993).

Experimental top

A mixture of nickel(II) chloride (1 mmol), pyridine-3,4-dicarboxylic acid (1 mmol), and 2,2-bipyridine (2 mmol) in a mixed 1:1 solvent of H2O and ehanol in a 25 ml Teflon-lined stainless steel autoclave was kept at 473 K for ten days. Green crystals were obtained after cooling to room temperature, with a yield of 22%. Anal. Calc. for C17H15NiN3O6: C 49.04, H 3.61, N 10.12%; Found: C 48.89, H 3.41, N 10.06%.

Refinement top

The H atoms of the water molecules were located in a difference density map and were refined with distance restraints H···H = 1.38 (2) Å and O—H = 0.88 (2) Å, and with a fixed Uiso(H) of 0.80 Å2. All other H atoms were placed in calculated positions with a C—H bond distance of 0.93%A and Uiso(H) = 1.2Ueq(C).

Structure description top

Complexes containing carboxylic acids have been the interest of chemists due to their potential applications, such as in catalysis, optics, information storage, medicine, molecular electrochemistry, biochemistry and biological pharmaceutics (Li et al., 1993; Go et al., 2004). Thus far, N-containing aromatic carboxylic acids have been widely used in dye intermediates, organic synthesis, sensitization materials, functional pigments, adipiodone and acetrizoic acid (An et al., 2000). Pyridinecarboxylic acids are also good ligands in coordination chemistry due to their strong coordination ability and versatile coordination modes, so much attention has been paid to them in recent decades (Baroni et al., 1996; Hundal et al., 2002). Here we report the new title nickel complex.

The asymmetric unit of the title compound contains one nickel cation chelated by a 2,2'-bipyridine ligand and further coordinated by two monodentate carboxylate groups belonging to two independent pyridine-3,4-dicarboxylate ligands and one water molecule (Fig. 1). NiII is six-coordinate, exhibiting octahedral geometry with three N and three O atoms. Each pair of neighboring NiII cations is bridged by two independent pyridine-3,4-dicarboxylate ligands, which are coordinated to two further NiII cations through pyridine N atoms to give corrugated layers parallel to the (110) plane (Fig. 2). The coordinated and uncoordinated water molecules act as donors in O—H···O hydrogen bonds.

For related literature, see: An et al. (2000); Baroni et al. (1996); Go et al. (2004); Hundal et al. (2002); Li et al. (1993).

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL (Bruker, 2001).

Figures top
[Figure 1] Fig. 1. The asymmetric unit of the title compound, with additional atoms to complete the coordination of the Ni atom, drawn with 30% probability displacement ellipsoids. Atoms with the suffix I are at the symmetry positions (x - 1/2, -y + 1/2, -z).
[Figure 2] Fig. 2. A view of a corrugated layer parallel to the (110) plane. Hydrogen bonds are not shown.
Poly[[aqua(2,2'-bipyridine)(µ3-pyridine-3,4-dicarboxylato)nickel(II)] monohydrate] top
Crystal data top
[Ni(C7H3NO4)(C10H8N2)(H2O)]·H2OF(000) = 1712
Mr = 416.01Dx = 1.684 Mg m−3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 2924 reflections
a = 15.590 (2) Åθ = 2.4–25.2°
b = 12.3716 (18) ŵ = 1.23 mm−1
c = 17.012 (3) ÅT = 293 K
V = 3281.1 (8) Å3Block, green
Z = 80.38 × 0.24 × 0.18 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer		2924 independent reflections
Radiation source: fine-focus sealed tube2351 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
φ and ω scansθmax = 25.2°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		h = −18→18
Tmin = 0.653, Tmax = 0.810k = −14→14
24372 measured reflectionsl = −20→20
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.158H atoms treated by a mixture of independent and constrained refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.121P)2]
where P = (Fo2 + 2Fc2)/3
2924 reflections(Δ/σ)max < 0.001
256 parametersΔρmax = 0.57 e Å−3
6 restraintsΔρmin = −0.95 e Å−3
Crystal data top
[Ni(C7H3NO4)(C10H8N2)(H2O)]·H2OV = 3281.1 (8) Å3
Mr = 416.01Z = 8
Orthorhombic, PbcaMo Kα radiation
a = 15.590 (2) ŵ = 1.23 mm−1
b = 12.3716 (18) ÅT = 293 K
c = 17.012 (3) Å0.38 × 0.24 × 0.18 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer		2924 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		2351 reflections with I > 2σ(I)
Tmin = 0.653, Tmax = 0.810Rint = 0.071
24372 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0506 restraints
wR(F2) = 0.158H atoms treated by a mixture of independent and constrained refinement
S = 1.00Δρmax = 0.57 e Å−3
2924 reflectionsΔρmin = −0.95 e Å−3
256 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C5−0.0540 (2)0.3914 (3)0.0593 (2)0.0205 (7)
C6−0.06399 (19)0.3397 (3)−0.0191 (2)0.0192 (7)
C7−0.1189 (2)0.3808 (3)−0.0778 (2)0.0289 (8)
H7−0.15160.4422−0.06810.035*
C110.2092 (2)0.2351 (3)−0.0664 (2)0.0265 (8)
H110.18140.1784−0.09180.032*
C10.0212 (2)0.4004 (3)0.1760 (2)0.0277 (8)
H10.06530.37440.20750.033*
C120.2256 (2)0.3423 (3)0.0407 (2)0.0199 (7)
H120.20900.36180.09120.024*
C10−0.0239 (2)0.2004 (3)−0.1025 (2)0.0277 (8)
H100.00840.1383−0.11110.033*
C2−0.0275 (3)0.4853 (3)0.2044 (2)0.0308 (8)
H2−0.01650.51610.25320.037*
C9−0.0766 (3)0.2378 (3)−0.1628 (2)0.0355 (9)
H9−0.07960.2015−0.21050.043*
C8−0.1239 (3)0.3293 (3)−0.1499 (2)0.0372 (9)
H8−0.15910.3567−0.18930.045*
C4−0.1062 (3)0.4747 (3)0.0845 (2)0.0366 (10)
H4−0.15060.49900.05260.044*
C3−0.0925 (3)0.5220 (3)0.1572 (3)0.0397 (10)
H3−0.12740.57850.17400.048*
Ni10.06160 (3)0.18951 (4)0.06873 (3)0.0286 (2)
N10.00879 (17)0.3532 (2)0.10608 (17)0.0208 (6)
N2−0.01779 (17)0.2501 (2)−0.03261 (17)0.0198 (6)
N30.18294 (17)0.2623 (2)0.00577 (17)0.0239 (7)
O50.13690 (16)0.18750 (19)0.18060 (16)0.0266 (6)
O60.23546 (18)0.1385 (2)0.73885 (16)0.0318 (6)
C140.29352 (19)0.3989 (2)0.00638 (19)0.0173 (7)
C160.2761 (2)0.2873 (3)−0.1057 (2)0.0256 (8)
H160.29200.2650−0.15580.031*
C150.3183 (2)0.3715 (3)−0.07012 (19)0.0190 (7)
C170.3845 (2)0.4315 (3)−0.11961 (19)0.0209 (7)
O40.35850 (17)0.5084 (2)−0.15887 (16)0.0342 (7)
C130.3335 (2)0.4879 (3)0.0545 (2)0.0181 (7)
O10.38974 (14)0.54323 (18)0.02138 (14)0.0233 (5)
O20.30669 (18)0.5012 (2)0.12400 (15)0.0314 (6)
O30.45914 (15)0.3942 (2)−0.12202 (16)0.0307 (6)
H1W0.166 (2)0.238 (2)0.193 (3)0.046*
H2W0.163 (2)0.136 (2)0.164 (3)0.046*
H3W0.209 (3)0.101 (3)0.770 (2)0.046*
H4W0.260 (3)0.106 (3)0.7045 (19)0.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C50.0195 (16)0.0157 (17)0.0263 (19)0.0025 (13)0.0007 (13)0.0031 (13)
C60.0169 (16)0.0190 (17)0.0217 (17)−0.0011 (13)0.0002 (12)0.0031 (14)
C70.0282 (19)0.0268 (19)0.032 (2)0.0093 (15)−0.0060 (16)0.0011 (15)
C110.0243 (18)0.0212 (19)0.034 (2)−0.0075 (14)−0.0007 (14)−0.0084 (14)
C10.0286 (18)0.0267 (19)0.0277 (19)0.0051 (15)−0.0034 (15)−0.0007 (15)
C120.0230 (16)0.0167 (16)0.0201 (16)−0.0012 (13)−0.0003 (13)−0.0010 (13)
C100.0249 (18)0.026 (2)0.032 (2)0.0021 (14)0.0026 (16)−0.0074 (15)
C20.038 (2)0.027 (2)0.027 (2)0.0034 (16)0.0016 (16)−0.0073 (15)
C90.038 (2)0.039 (2)0.029 (2)−0.0015 (18)−0.0037 (17)−0.0121 (17)
C80.032 (2)0.043 (2)0.036 (2)0.0029 (18)−0.0118 (17)0.0003 (18)
C40.037 (2)0.038 (2)0.035 (2)0.0220 (18)−0.0076 (18)−0.0056 (17)
C30.047 (2)0.034 (2)0.038 (2)0.0216 (19)0.0013 (19)−0.0055 (17)
Ni10.0280 (3)0.0231 (3)0.0347 (4)0.00224 (18)−0.00148 (19)0.00007 (18)
N10.0196 (14)0.0184 (15)0.0242 (15)0.0021 (11)0.0004 (11)−0.0021 (12)
N20.0181 (13)0.0185 (14)0.0227 (15)0.0013 (11)0.0004 (11)0.0009 (11)
N30.0194 (14)0.0220 (15)0.0303 (17)−0.0044 (12)0.0006 (12)−0.0010 (12)
O50.0304 (14)0.0200 (13)0.0295 (14)0.0032 (10)−0.0039 (11)−0.0012 (10)
O60.0420 (16)0.0262 (14)0.0272 (14)−0.0015 (12)0.0072 (12)0.0000 (11)
C140.0163 (15)0.0113 (15)0.0242 (17)0.0002 (12)−0.0033 (13)0.0021 (13)
C160.0281 (18)0.0243 (18)0.0244 (19)−0.0001 (14)0.0028 (15)−0.0051 (14)
C150.0160 (15)0.0174 (17)0.0236 (18)0.0057 (13)−0.0040 (13)0.0024 (12)
C170.0235 (17)0.0221 (17)0.0170 (17)0.0005 (14)−0.0015 (13)−0.0035 (13)
O40.0383 (15)0.0289 (14)0.0353 (16)0.0098 (12)0.0018 (12)0.0149 (12)
C130.0172 (15)0.0103 (15)0.0268 (18)0.0013 (12)−0.0021 (13)−0.0004 (13)
O10.0242 (12)0.0163 (12)0.0293 (13)−0.0060 (10)0.0007 (10)−0.0023 (9)
O20.0433 (15)0.0251 (13)0.0257 (14)−0.0136 (11)0.0068 (11)−0.0072 (11)
O30.0191 (12)0.0354 (15)0.0377 (16)0.0098 (11)0.0039 (11)0.0108 (12)
Geometric parameters (Å, º) top
C5—N11.347 (4)C4—C31.386 (6)
C5—C41.381 (5)C4—H40.930
C5—C61.488 (5)C3—H30.930
C6—N21.342 (4)Ni1—O3i2.108 (2)
C6—C71.410 (5)Ni1—O1ii2.121 (2)
C7—C81.385 (6)Ni1—O52.236 (3)
C7—H70.930Ni1—N22.251 (3)
C11—N31.337 (5)Ni1—N12.277 (3)
C11—C161.398 (5)Ni1—N32.353 (3)
C11—H110.930O5—H1W0.798 (19)
C1—N11.339 (5)O5—H2W0.807 (19)
C1—C21.383 (5)O6—H3W0.82 (4)
C1—H10.930O6—H4W0.81 (4)
C12—N31.332 (4)C14—C151.399 (5)
C12—C141.397 (5)C14—C131.507 (4)
C12—H120.930C16—C151.374 (5)
C10—N21.343 (5)C16—H160.930
C10—C91.392 (6)C15—C171.524 (5)
C10—H100.930C17—O41.231 (4)
C2—C31.370 (6)C17—O31.253 (4)
C2—H20.930C13—O11.248 (4)
C9—C81.369 (6)C13—O21.264 (4)
C9—H90.930O1—Ni1iii2.121 (2)
C8—H80.930O3—Ni1iv2.108 (2)
N1—C5—C4120.5 (3)O5—Ni1—N2160.79 (9)
N1—C5—C6117.1 (3)O3i—Ni1—N192.46 (10)
C4—C5—C6122.5 (3)O1ii—Ni1—N1173.86 (10)
N2—C6—C7120.1 (3)O5—Ni1—N187.84 (9)
N2—C6—C5116.9 (3)N2—Ni1—N173.66 (10)
C7—C6—C5122.9 (3)O3i—Ni1—N3173.10 (11)
C8—C7—C6119.8 (3)O1ii—Ni1—N382.32 (10)
C8—C7—H7120.1O5—Ni1—N388.26 (10)
C6—C7—H7120.1N2—Ni1—N388.05 (10)
N3—C11—C16123.5 (3)N1—Ni1—N394.42 (10)
N3—C11—H11118.3C1—N1—C5118.5 (3)
C16—C11—H11118.3C1—N1—Ni1125.7 (2)
N1—C1—C2124.2 (3)C5—N1—Ni1114.2 (2)
N1—C1—H1117.9C6—N2—C10119.5 (3)
C2—C1—H1117.9C6—N2—Ni1116.0 (2)
N3—C12—C14124.4 (3)C10—N2—Ni1124.4 (2)
N3—C12—H12117.8C12—N3—C11116.4 (3)
C14—C12—H12117.8C12—N3—Ni1118.9 (2)
N2—C10—C9122.8 (3)C11—N3—Ni1124.6 (2)
N2—C10—H10118.6Ni1—O5—H1W121 (4)
C9—C10—H10118.6Ni1—O5—H2W88 (3)
C3—C2—C1116.9 (4)H1W—O5—H2W115 (3)
C3—C2—H2121.5H3W—O6—H4W115 (3)
C1—C2—H2121.5C12—C14—C15118.4 (3)
C8—C9—C10118.4 (4)C12—C14—C13116.9 (3)
C8—C9—H9120.8C15—C14—C13124.6 (3)
C10—C9—H9120.8C15—C16—C11119.8 (3)
C9—C8—C7119.4 (4)C15—C16—H16120.1
C9—C8—H8120.3C11—C16—H16120.1
C7—C8—H8120.3C16—C15—C14117.5 (3)
C5—C4—C3120.1 (4)C16—C15—C17116.7 (3)
C5—C4—H4119.9C14—C15—C17125.7 (3)
C3—C4—H4119.9O4—C17—O3124.9 (3)
C2—C3—C4119.8 (4)O4—C17—C15117.0 (3)
C2—C3—H3120.1O3—C17—C15117.9 (3)
C4—C3—H3120.1O1—C13—O2125.7 (3)
O3i—Ni1—O1ii90.88 (10)O1—C13—C14116.5 (3)
O3i—Ni1—O591.50 (10)O2—C13—C14117.8 (3)
O1ii—Ni1—O597.24 (9)C13—O1—Ni1iii123.2 (2)
O3i—Ni1—N294.37 (10)C17—O3—Ni1iv150.5 (2)
O1ii—Ni1—N2100.94 (10)
Symmetry codes: (i) x−1/2, −y+1/2, −z; (ii) −x+1/2, y−1/2, z; (iii) −x+1/2, y+1/2, z; (iv) x+1/2, −y+1/2, −z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H1W···O6v0.80 (2)2.03 (2)2.824 (4)173 (5)
O5—H2W···O2ii0.81 (2)1.86 (2)2.648 (3)164 (4)
O6—H3W···O4vi0.82 (4)1.97 (4)2.786 (4)177 (5)
O6—H4W···O2vii0.81 (4)2.04 (2)2.835 (4)168 (4)
Symmetry codes: (ii) −x+1/2, y−1/2, z; (v) x, −y+1/2, z−1/2; (vi) −x+1/2, y−1/2, z+1; (vii) x, −y+1/2, z+1/2.

Experimental details

Crystal data
Chemical formula[Ni(C7H3NO4)(C10H8N2)(H2O)]·H2O
Mr416.01
Crystal system, space groupOrthorhombic, Pbca
Temperature (K)293
a, b, c (Å)15.590 (2), 12.3716 (18), 17.012 (3)
V (Å3)3281.1 (8)
Z8
Radiation typeMo Kα
µ (mm−1)1.23
Crystal size (mm)0.38 × 0.24 × 0.18
Data collection
DiffractometerBruker APEXII CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 2001)
Tmin, Tmax0.653, 0.810
No. of measured, independent and
observed [I > 2σ(I)] reflections		24372, 2924, 2351
Rint0.071
(sin θ/λ)max (Å−1)0.600
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.050, 0.158, 1.00
No. of reflections2924
No. of parameters256
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.57, −0.95

Computer programs: APEX2 (Bruker, 2004), SAINT-Plus (Bruker, 2001), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2001).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H1W···O6i0.798 (19)2.03 (2)2.824 (4)173 (5)
O5—H2W···O2ii0.807 (19)1.863 (19)2.648 (3)164 (4)
O6—H3W···O4iii0.82 (4)1.97 (4)2.786 (4)177 (5)
O6—H4W···O2iv0.81 (4)2.04 (2)2.835 (4)168 (4)
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x+1/2, y−1/2, z; (iii) −x+1/2, y−1/2, z+1; (iv) x, −y+1/2, z+1/2.
 

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