catena-Poly[[[tetra­aqua­cobalt(II)]-μ-4,4′-bipyridine-κ²N:N′] bis­(perchlorate) 4,4′-bipyridine disolvate dihydrate]

In the title compound, {[Co(C₁₀H₈N₂)(H₂O)₄](ClO₄)₂·2C₁₀H₈N₂·2H₂O}_n, slightly distorted octa­hedrally coordinated Co^II ions situated on inversion centers are linked into polycationic chains through 4,4′-bipyridine tethering ligands. These are connected into supra­molecular layers by hydrogen bonding involving aqua ligands, perchlorate anions and uncoordinated water mol­ecules. A twofold inter­penetrated primitive cubic supra­molecular network is formed by the inter­action of pseudo-layers by hydrogen bonding between aqua ligands and unligated 4,4′-bipyridine mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.030
• wR factor = 0.085
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C
            Value of measurement temperature given =   173.000
            Value of melting point given =     0.000
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.35
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.08
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        200 Deg.
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C30 H36 Cl2 Co1 N6 O14
            Atom count from _chemical_formula_moiety:C30 H36 Cl2 Co1 N6 O8
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          9
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

S1. Comment

The dipodal tethering ligand 4,4'-bipyridine has proven extremely advantageous for the construction of coordination polymer solids (Yaghi et al., 1998). In an attempt to prepare a divalent cobalt coordination polymer incorporating both 2-methylglutarate and 4,4'-bipyridine, yellow block crystals of the title compound were obtained.

The asymmetric unit of the title compound contains a cobalt atom on a crystallographic inversion center, two aqua ligands, one-half of a 4,4'-bipyridine ligand, one uncoordinated perchlorate anion, one unligated 4,4'-bipyridine molecule and one water molecule of crystallization (Figure 1).

Tethering 4,4'-bipyridine ligands connect the Co^II ions into one-dimensional cationic {[Co(H₂O)₄(C₁₀H₈N₂)]_n²ⁿ⁺ chain motifs that are oriented parallel to the c crystal direction. The Co···Co through-ligand contact distance is 11.433 (2) Å. These chains are connected into pseudolayer patterns by hydrogen-bonding mechanisms involving the aqua ligands, perchlorate anions, and water molecules of crystallization (Figure 2), which lie parallel to the (1 1 0) crystal planes. Unligated 4,4'-bipyridine molecules project axially into and out of the apertures in each pseudolayer.

In turn, the pseudolayers stack in an AB arrangement, and interact with their next nearest neighbors by hydrogen-bonding donation from aqua ligands to the uncoordinated 4,4'-bipyridine molecules to form the three-dimensional structure of the title compound (Figure 3). As a result a twofold interpenetrated primitive cubic supramolecular network can be invoked (Figure 4).

Related literature

For a review of coordination polymers containing 4,4'-bipyridine, see: Yaghi et al. (1998).

S2. Experimental

All chemicals were obtained commercially. Cobalt perchlorate hexahydrate (135 mg, 0.37 mmol), 2-methylglutaric acid (59 mg, 0.37 mmol) and 4,4'-bipyridine (116 mg, 0.74 mmol) were placed into 10 ml H₂O in a 23 ml Teflon-lined Parr acid digestion bomb. The bomb was heated at 120° C for 48 h and was then allowed to cool to 25° C. Yellow-orange crystals of the title compound were obtained along with a reddish amorphous solid.

S3. Refinement

All H atoms bound to C atoms were placed in calculated positions, with C—H = 0.95 Å and refined in riding mode with U_iso = 1.2U_eq(C). All H atoms bound to O atoms were found via Fourier difference map, restrained with O—H = 0.89 Å o, and refined with U_iso=1.2U_eq(O).

Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Crystal Maker (Palmer, 2007); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. Asymmetric unit of the title compound, showing 50% probability ellipsoids and atom numbering scheme. Hydrogen atom positions are shown as gray sticks. Color codes: dark blue Co, light blue N, red O, orange O within unligated water molecule, black C, green Cl.
	Fig. 2. A single supramolecular layer in the title compound, featuring one-dimensional [Co(H2O)4(4,4-bipyridine)]n chains. Hydrogen bonding is indicated as dashed lines.
	Fig. 3. Packing diagram illustrating the ABAB layer stacking pattern, which forms the 3-D crystal structure of the title compound through hydrogen bonding between ligated water molecules and uncoordinated 4,4'-bipyridine molecules.
	Fig. 4. Schematic perspective of the twofold interpenetrated primitive cubic supramolecular network of the title compound.

catena-Poly[[[tetraaquacobalt(II)]-µ-4,4'-bipyridine-κ²N:N'] perchlorate 4,4'-bipyridine disolvate dihydrate]

Crystal data

[Co(C10H8N2)(H2O)4](ClO4)2·2C10H8N2·2H2O	Z = 1
Mr = 834.48	F(000) = 431
Triclinic, P1	Dx = 1.528 Mg m^−3
a = 8.9590 (17) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.846 (2) Å	Cell parameters from 10254 reflections
c = 11.433 (2) Å	θ = 2.0–28.2°
α = 64.290 (2)°	µ = 0.70 mm^−1
β = 71.747 (2)°	T = 173 K
γ = 66.848 (2)°	Block, yellow
V = 906.6 (3) Å^3	0.35 × 0.30 × 0.25 mm

Data collection

Bruker SMART 1K diffractometer	4087 independent reflections
Radiation source: fine-focus sealed tube	3754 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 28.2°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.793, Tmax = 0.845	k = −14→14
10254 measured reflections	l = −15→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.085	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0438P)^2 + 0.4101P] where P = (Fo^2 + 2Fc^2)/3
4087 reflections	(Δ/σ)max < 0.001
259 parameters	Δρmax = 0.35 e Å^−3
9 restraints	Δρmin = −0.32 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.0000	0.5000	0.02019 (9)
Cl1	0.08313 (6)	0.68822 (5)	0.28417 (4)	0.03844 (12)
O1	0.49177 (16)	0.21628 (12)	0.41627 (11)	0.0331 (3)
H1A	0.432 (2)	0.272 (2)	0.4590 (19)	0.040*
H1B	0.527 (2)	0.269 (2)	0.3396 (16)	0.040*
O1W	0.31208 (19)	0.40133 (17)	0.54939 (15)	0.0471 (3)
H1WA	0.233 (3)	0.366 (2)	0.602 (2)	0.057*
H1WB	0.258 (3)	0.4859 (19)	0.499 (2)	0.057*
O2	0.75905 (14)	−0.06554 (13)	0.46036 (11)	0.0291 (2)
H2A	0.818 (2)	−0.0077 (19)	0.4057 (18)	0.035*
H2B	0.809 (2)	−0.1404 (17)	0.4406 (19)	0.035*
O3	−0.0888 (2)	0.76945 (18)	0.28167 (18)	0.0592 (4)
O4	0.1008 (2)	0.53921 (16)	0.32135 (15)	0.0576 (4)
O5	0.1756 (2)	0.73950 (19)	0.15629 (15)	0.0586 (4)
O6	0.1383 (3)	0.7065 (2)	0.37918 (17)	0.0661 (5)
N1	0.49875 (15)	−0.00436 (13)	0.31409 (11)	0.0222 (2)
N6	−0.05017 (19)	0.09941 (17)	0.28287 (17)	0.0413 (4)
N7	0.3813 (2)	0.59027 (15)	−0.19049 (14)	0.0368 (3)
C1	0.5839 (2)	0.06703 (17)	0.20323 (14)	0.0269 (3)
H1	0.6438	0.1163	0.2098	0.032*
C2	0.5878 (2)	0.07151 (17)	0.07951 (14)	0.0263 (3)
H2	0.6488	0.1230	0.0057	0.032*
C3	0.49982 (17)	−0.00143 (15)	0.06583 (13)	0.0195 (3)
C4	0.41216 (18)	−0.07678 (16)	0.18123 (14)	0.0240 (3)
H4	0.3528	−0.1284	0.1777	0.029*
C5	0.41367 (19)	−0.07458 (16)	0.30132 (14)	0.0246 (3)
H5	0.3527	−0.1242	0.3767	0.030*
C11	−0.0014 (3)	0.1789 (2)	0.3167 (2)	0.0486 (5)
H11	−0.0296	0.1723	0.4043	0.058*
C12	0.0890 (3)	0.2709 (2)	0.22857 (18)	0.0462 (5)
H12	0.1211	0.3231	0.2576	0.055*
C13	0.13149 (19)	0.28494 (16)	0.09666 (16)	0.0292 (3)
C14	0.0826 (2)	0.20049 (19)	0.06118 (19)	0.0358 (4)
H14	0.1089	0.2049	−0.0257	0.043*
C15	−0.0056 (2)	0.1098 (2)	0.1566 (2)	0.0413 (4)
H15	−0.0355	0.0530	0.1315	0.050*
C16	0.3327 (3)	0.5801 (2)	−0.06572 (18)	0.0414 (4)
H16	0.3518	0.6430	−0.0410	0.050*
C17	0.2551 (3)	0.4816 (2)	0.03043 (17)	0.0404 (4)
H17	0.2253	0.4787	0.1170	0.048*
C18	0.22204 (19)	0.38758 (16)	−0.00284 (15)	0.0279 (3)
C19	0.2767 (3)	0.3953 (2)	−0.13273 (19)	0.0515 (5)
H19	0.2608	0.3330	−0.1603	0.062*
C20	0.3555 (3)	0.4965 (2)	−0.22154 (19)	0.0544 (6)
H20	0.3924	0.4988	−0.3079	0.065*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02731 (15)	0.02675 (15)	0.01189 (13)	−0.01560 (11)	−0.00041 (10)	−0.00699 (10)
Cl1	0.0476 (3)	0.0431 (2)	0.0316 (2)	−0.0248 (2)	0.00596 (17)	−0.01835 (18)
O1	0.0526 (7)	0.0292 (6)	0.0185 (5)	−0.0218 (5)	0.0047 (5)	−0.0082 (4)
O1W	0.0497 (8)	0.0490 (8)	0.0415 (8)	−0.0157 (7)	0.0008 (6)	−0.0204 (6)
O2	0.0291 (6)	0.0366 (6)	0.0254 (5)	−0.0162 (5)	0.0013 (4)	−0.0126 (5)
O3	0.0490 (9)	0.0616 (10)	0.0690 (11)	−0.0162 (7)	−0.0001 (8)	−0.0324 (8)
O4	0.0855 (12)	0.0422 (8)	0.0454 (8)	−0.0285 (8)	0.0030 (8)	−0.0176 (6)
O5	0.0724 (10)	0.0718 (10)	0.0419 (8)	−0.0498 (9)	0.0185 (7)	−0.0240 (7)
O6	0.0940 (13)	0.0762 (11)	0.0512 (10)	−0.0387 (10)	−0.0143 (9)	−0.0300 (9)
N1	0.0272 (6)	0.0290 (6)	0.0148 (5)	−0.0139 (5)	−0.0012 (4)	−0.0084 (5)
N6	0.0317 (7)	0.0383 (8)	0.0466 (9)	−0.0179 (6)	−0.0048 (6)	−0.0035 (7)
N7	0.0455 (8)	0.0305 (7)	0.0288 (7)	−0.0171 (6)	0.0015 (6)	−0.0062 (6)
C1	0.0365 (8)	0.0369 (8)	0.0179 (7)	−0.0237 (7)	−0.0007 (6)	−0.0104 (6)
C2	0.0355 (8)	0.0357 (8)	0.0150 (6)	−0.0230 (7)	0.0013 (5)	−0.0083 (6)
C3	0.0222 (6)	0.0232 (6)	0.0149 (6)	−0.0080 (5)	−0.0027 (5)	−0.0077 (5)
C4	0.0295 (7)	0.0316 (7)	0.0175 (7)	−0.0175 (6)	−0.0021 (5)	−0.0086 (5)
C5	0.0311 (7)	0.0325 (7)	0.0152 (6)	−0.0188 (6)	−0.0002 (5)	−0.0073 (5)
C11	0.0590 (12)	0.0563 (12)	0.0314 (9)	−0.0358 (10)	−0.0022 (8)	−0.0037 (8)
C12	0.0651 (13)	0.0516 (11)	0.0308 (9)	−0.0385 (10)	−0.0033 (8)	−0.0073 (8)
C13	0.0276 (7)	0.0241 (7)	0.0303 (8)	−0.0082 (6)	−0.0051 (6)	−0.0044 (6)
C14	0.0310 (8)	0.0381 (9)	0.0398 (9)	−0.0132 (7)	−0.0030 (7)	−0.0147 (7)
C15	0.0327 (9)	0.0415 (10)	0.0537 (11)	−0.0185 (8)	−0.0027 (8)	−0.0170 (8)
C16	0.0592 (12)	0.0392 (9)	0.0326 (9)	−0.0292 (9)	0.0017 (8)	−0.0125 (7)
C17	0.0576 (11)	0.0425 (10)	0.0258 (8)	−0.0297 (9)	0.0053 (7)	−0.0119 (7)
C18	0.0285 (7)	0.0231 (7)	0.0271 (8)	−0.0075 (6)	−0.0041 (6)	−0.0053 (6)
C19	0.0893 (16)	0.0470 (11)	0.0311 (9)	−0.0427 (11)	0.0009 (10)	−0.0131 (8)
C20	0.0916 (17)	0.0531 (12)	0.0263 (9)	−0.0436 (12)	0.0055 (10)	−0.0123 (8)

Geometric parameters (Å, º)

Co1—O1^i	2.0938 (12)	C2—C3	1.3950 (19)
Co1—O1	2.0938 (12)	C2—H2	0.9300
Co1—O2^i	2.1024 (12)	C3—C4	1.3948 (19)
Co1—O2	2.1024 (12)	C3—C3^ii	1.491 (3)
Co1—N1	2.1500 (12)	C4—C5	1.3878 (19)
Co1—N1^i	2.1500 (12)	C4—H4	0.9300
Cl1—O5	1.4251 (15)	C5—H5	0.9300
Cl1—O4	1.4361 (15)	C11—C12	1.385 (3)
Cl1—O6	1.4365 (16)	C11—H11	0.9300
Cl1—O3	1.4450 (17)	C12—C13	1.389 (3)
O1—H1A	0.856 (15)	C12—H12	0.9300
O1—H1B	0.852 (15)	C13—C14	1.395 (2)
O1W—H1WA	0.868 (16)	C13—C18	1.492 (2)
O1W—H1WB	0.881 (16)	C14—C15	1.387 (3)
O2—H2A	0.883 (15)	C14—H14	0.9300
O2—H2B	0.849 (15)	C15—H15	0.9300
N1—C1	1.3399 (18)	C16—C17	1.385 (2)
N1—C5	1.3435 (18)	C16—H16	0.9300
N6—C11	1.333 (3)	C17—C18	1.384 (2)
N6—C15	1.337 (3)	C17—H17	0.9300
N7—C16	1.322 (2)	C18—C19	1.386 (3)
N7—C20	1.328 (3)	C19—C20	1.388 (3)
C1—C2	1.384 (2)	C19—H19	0.9300
C1—H1	0.9300	C20—H20	0.9300
O1^i—Co1—O1	180.000 (1)	C4—C3—C2	116.62 (12)
O1^i—Co1—O2^i	91.24 (5)	C4—C3—C3^ii	121.98 (15)
O1—Co1—O2^i	88.76 (5)	C2—C3—C3^ii	121.39 (15)
O1^i—Co1—O2	88.76 (5)	C5—C4—C3	119.88 (13)
O1—Co1—O2	91.24 (5)	C5—C4—H4	120.1
O2^i—Co1—O2	180.0	C3—C4—H4	120.1
O1^i—Co1—N1	87.77 (5)	N1—C5—C4	123.30 (13)
O1—Co1—N1	92.23 (5)	N1—C5—H5	118.3
O2^i—Co1—N1	90.66 (4)	C4—C5—H5	118.3
O2—Co1—N1	89.34 (4)	N6—C11—C12	123.61 (19)
O1^i—Co1—N1^i	92.23 (5)	N6—C11—H11	118.2
O1—Co1—N1^i	87.77 (5)	C12—C11—H11	118.2
O2^i—Co1—N1^i	89.34 (4)	C11—C12—C13	119.77 (18)
O2—Co1—N1^i	90.66 (4)	C11—C12—H12	120.1
N1—Co1—N1^i	180.0	C13—C12—H12	120.1
O5—Cl1—O4	110.45 (9)	C12—C13—C14	116.80 (16)
O5—Cl1—O6	110.12 (11)	C12—C13—C18	121.64 (16)
O4—Cl1—O6	109.46 (11)	C14—C13—C18	121.55 (15)
O5—Cl1—O3	108.74 (11)	C15—C14—C13	119.38 (17)
O4—Cl1—O3	108.86 (11)	C15—C14—H14	120.3
O6—Cl1—O3	109.19 (11)	C13—C14—H14	120.3
Co1—O1—H1A	119.4 (14)	N6—C15—C14	123.67 (18)
Co1—O1—H1B	133.1 (14)	N6—C15—H15	118.2
H1A—O1—H1B	106.9 (18)	C14—C15—H15	118.2
H1WA—O1W—H1WB	102 (2)	N7—C16—C17	124.13 (17)
Co1—O2—H2A	123.8 (13)	N7—C16—H16	117.9
Co1—O2—H2B	118.8 (13)	C17—C16—H16	117.9
H2A—O2—H2B	101.8 (18)	C18—C17—C16	119.71 (16)
C1—N1—C5	116.71 (12)	C18—C17—H17	120.1
C1—N1—Co1	119.99 (9)	C16—C17—H17	120.1
C5—N1—Co1	123.29 (9)	C17—C18—C19	116.31 (15)
C11—N6—C15	116.74 (16)	C17—C18—C13	121.17 (15)
C16—N7—C20	116.24 (15)	C19—C18—C13	122.51 (16)
N1—C1—C2	123.68 (13)	C18—C19—C20	119.67 (18)
N1—C1—H1	118.2	C18—C19—H19	120.2
C2—C1—H1	118.2	C20—C19—H19	120.2
C1—C2—C3	119.79 (13)	N7—C20—C19	123.85 (18)
C1—C2—H2	120.1	N7—C20—H20	118.1
C3—C2—H2	120.1	C19—C20—H20	118.1
O1^i—Co1—N1—C1	−141.42 (12)	N6—C11—C12—C13	0.8 (4)
O1—Co1—N1—C1	38.58 (12)	C11—C12—C13—C14	−1.6 (3)
O2^i—Co1—N1—C1	127.37 (12)	C11—C12—C13—C18	177.17 (18)
O2—Co1—N1—C1	−52.63 (12)	C12—C13—C14—C15	0.7 (3)
O1^i—Co1—N1—C5	39.55 (12)	C18—C13—C14—C15	−178.08 (16)
O1—Co1—N1—C5	−140.45 (12)	C11—N6—C15—C14	−1.9 (3)
O2^i—Co1—N1—C5	−51.66 (12)	C13—C14—C15—N6	1.1 (3)
O2—Co1—N1—C5	128.34 (12)	C20—N7—C16—C17	−1.5 (3)
C5—N1—C1—C2	0.1 (2)	N7—C16—C17—C18	−1.0 (3)
Co1—N1—C1—C2	−179.04 (13)	C16—C17—C18—C19	2.6 (3)
N1—C1—C2—C3	−0.2 (3)	C16—C17—C18—C13	−177.01 (17)
C1—C2—C3—C4	−0.4 (2)	C12—C13—C18—C17	−5.5 (3)
C1—C2—C3—C3^ii	179.68 (16)	C14—C13—C18—C17	173.20 (17)
C2—C3—C4—C5	1.0 (2)	C12—C13—C18—C19	174.9 (2)
C3^ii—C3—C4—C5	−179.08 (16)	C14—C13—C18—C19	−6.4 (3)
C1—N1—C5—C4	0.6 (2)	C17—C18—C19—C20	−1.8 (3)
Co1—N1—C5—C4	179.65 (11)	C13—C18—C19—C20	177.9 (2)
C3—C4—C5—N1	−1.1 (2)	C16—N7—C20—C19	2.5 (4)
C15—N6—C11—C12	0.9 (3)	C18—C19—C20—N7	−0.8 (4)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O1W	0.86 (2)	1.89 (2)	2.7406 (19)	176 (2)
O1—H1B···N7^iii	0.85 (2)	1.94 (2)	2.7744 (18)	165 (2)
O1W—H1WA···O3^iv	0.87 (2)	2.08 (2)	2.924 (2)	164 (2)
O1W—H1WB···O6	0.88 (2)	2.19 (2)	3.070 (3)	174 (2)
O2—H2A···N6^v	0.88 (2)	1.83 (2)	2.7058 (19)	174 (2)
O2—H2B···O3^vi	0.85 (2)	2.21 (2)	2.957 (2)	147 (2)

Symmetry codes: (iii) −x+1, −y+1, −z; (iv) −x, −y+1, −z+1; (v) x+1, y, z; (vi) x+1, y−1, z.