catena-Poly[[aqua­(2-iodo­benzoato-κO)cobalt(II)]-μ-aqua-μ-2-iodo­benzoato-κ²O:O′]

The asymmetric unit of the polymeric title compound, [Co(C₇H₄IO₂)₂(H₂O)₂]_n, contains one Co^II cation, two iodo­benzoate anions and two water mol­ecules. One iodo­benzoate anion and one water mol­ecule bridge adjacent Co cations, forming a polymeric chain running along the a axis, while the other iodo­benzoate anion and water mol­ecule coordinate in a monodentate manner to the Co^II cation, completing the slightly distorted octa­hedral geometry. In the two independent anionic ligands, the carboxyl­ate groups are twisted away from the attached benzene rings by 51.38 (18) and 39.89 (11)°, and the two benzene rings are nearly perpendicular to each other with a dihedral angle of 86.09 (10)°. Intra­molecular O—H⋯O hydrogen bonds between coordinating water mol­ecules and adjacent carboxyl­ate O atoms help to stabilize the mol­ecular structure. In the crystal, weak C—H⋯O hydrogen bonds link the polymeric chains into a three-dimentional supra­molecular network.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.020
• wR factor = 0.051
• Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.1 Ratio
PLAT420_ALERT_2_B D-H Without Acceptor       O5     -   H52    ...          ?

Alert level C
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4
PLAT976_ALERT_2_C Negative Residual Density at 1.06A from O1     .      -0.44 eA-3

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.42
           From the CIF: _reflns_number_total               4313
           Count of symmetry unique reflns         2478
           Completeness (_total/calc)            174.05%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1835
           Fraction of Friedel pairs measured     0.741
           Are heavy atom types Z>Si present        yes
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT432_ALERT_2_G Short Inter X...Y Contact  I2     ..  C4      ..       3.32 Ang.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

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

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S1. Comment

As a part of our ongoing investigations of transition metal complexes of nicotinamide (NA), one form of niacin (Krishnamachari, 1974), and/or the nicotinic acid derivative N,N-diethylnicotinamide (DENA), an important respiratory stimulant (Bigoli et al., 1972), the title compound was synthesized and its crystal structure is reported herein.

The asymmetric unit of the title compound, (I), contains one Co^II ion, two 2-iodobenzoate (IB) ligands and two water molecules (Fig. 1). In the crystal of the title compound, each Co^II ion is coordinated by one IB ligand, one water molecule, two symmetry related IB ligands and two symmetry related water molecules, while the symmetry related Co(II) ions are bridged by the two O atoms of the symmetry related IB ligands and the two O atoms of the two symmetry related water molecules forming a polymeric chain. The coordination around the Co(II) ion is a slightly distorted octahedral (Fig. 2).

The crystal structures of some benzoate containing polymeric complexes of Mn^II, Zn^II and Pb^II ions, [Mn₂(C₈H₇O₂)₄(C₁₀H₁₄N₂O)₂(H₂O)]_n (Hökelek et al., 2010a), [Mn(C₇H₄FO₂)₂(H₂O)₂]_n (Necefoğlu et al., 2011), [Zn(C₈H₅O₃)₂(C₆H₆N₂O)]_n (Hökelek et al., 2009), [Pb(C₈H₇O₂)₂(C₆H₆N₂O)]_n (Hökelek et al., 2010b), {[Pb(C₉H₉O₂)₂(C₆H₆N₂O)].H₂O}_n (Hökelek et al., 2011), {[Pb(C₇H₅O₃)₂(C₆H₆N₂O)].H₂O}_n (Zaman et al., 2012) have also been reported.

In the title compound, the four O atoms (O2, O3', O4 and O6) in the equatorial plane around the Co^II ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two symmetry related O atoms of the water molecules (O5 and O5') in the axial positions. The near equalities of the C1—O1 [1.252 (4) Å], C1—O2 [1.267 (4) Å], C8—O3 [1.251 (4) Å] and C8—O4 [1.260 (4) Å] bonds in the carboxylate groups indicate delocalized bonding arrangement, rather than localized single and double bonds. The average Co—O bond lengths are 2.052 (2) Å (for benzoate oxygens) and 2.128 (2) Å (for water oxygens) (Table 1) close to standard values (Allen et al., 1987). The Co atom is displaced out of the mean-planes of the carboxylate groups (O1/C1/O2) and (O3/C8/O4) by -0.5163 (4) and 0.3155 (4) Å, respectively. The dihedral angles between the planar carboxylate groups (O1/C1/O2) and (O3/C8/O4) and the adjacent benzene rings A (C2—C7) and B (C9—C14) are 51.38 (18) and 39.89 (11) °, respectively. The benzene rings are oriented at a dihedral angle of A/B = 86.09 (10)°.

In the crystal, O-H···O and weak C-H···O hydrogen bonds (Table 2) link the molecules into a three-dimentional supramolecular network. A weak C-H···π interaction is also found in the crystal structure.

Related literature

For niacin, see: Krishnamachari (1974) and for infomation on the nicotinic acid derivative N,N-diethylnicotinamide, see: Bigoli et al. (1972). For related structures, see: Hökelek et al. (2009, 2010a,b, 2011); Necefoğlu et al. (2011); Zaman et al. (2012). For bond-length data, see: Allen et al. (1987).

S2. Experimental

The title compound was prepared by the reaction of CoSO₄.7H₂O (1.41 g, 5 mmol) in H₂O (100 ml) with sodium 2-iodobenzoate (2.70 g, 10 mmol) in H₂O (50 ml) at room temperature. The mixture was filtered and set aside to crystallize at ambient temperature for one week, giving orange single crystals.

S3. Refinement

Atoms H51, H52, H61 and H62 (for H₂O) were located in a difference Fourier map and were refined by applying restraints. The C-bound H-atoms were positioned geometrically with C—H = 0.95 Å for aromatic H-atoms, and constrained to ride on their parent atoms, with U_iso(H) = 1.2 × U_eq(C).

Computing details

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2009).

Figures

	Fig. 1. The asymmetric unit of the title molecule with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 2. Part of the polymeric chain of the title compound.

catena-Poly[[aqua(2-iodobenzoato-κO)cobalt(II)]- µ-aqua-µ-2-iodobenzoato-κ²O:O']

Crystal data

[Co(C7H4IO2)2(H2O)2]	F(000) = 1108
Mr = 588.97	Dx = 2.277 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 9972 reflections
a = 7.5051 (3) Å	θ = 2.7–28.4°
b = 10.5639 (4) Å	µ = 4.62 mm^−1
c = 21.6723 (9) Å	T = 100 K
V = 1718.25 (12) Å^3	Block, orange
Z = 4	0.26 × 0.23 × 0.17 mm

Data collection

Bruker Kappa APEXII CCD area-detector diffractometer	4313 independent reflections
Radiation source: fine-focus sealed tube	4300 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
φ and ω scans	θmax = 28.4°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −10→10
Tmin = 0.313, Tmax = 0.456	k = −13→14
30167 measured reflections	l = −29→28

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.020	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.051	w = 1/[σ^2(Fo^2) + (0.0209P)^2 + 2.2878P] where P = (Fo^2 + 2Fc^2)/3
S = 1.20	(Δ/σ)max = 0.002
4313 reflections	Δρmax = 0.60 e Å^−3
224 parameters	Δρmin = −1.03 e Å^−3
8 restraints	Absolute structure: Flack (1983), 1835 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.016 (19)

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
I1	1.14075 (3)	0.58295 (2)	0.834432 (12)	0.02259 (6)
I2	0.86998 (3)	−0.04434 (2)	0.858655 (9)	0.01608 (6)
Co1	0.81243 (5)	0.25155 (4)	0.997594 (19)	0.00670 (8)
O1	1.0232 (3)	0.2952 (2)	0.86860 (10)	0.0128 (5)
O2	0.7492 (3)	0.3161 (2)	0.90771 (10)	0.0107 (4)
O3	0.4106 (3)	0.0744 (2)	0.98386 (11)	0.0136 (5)
O4	0.7100 (3)	0.0786 (2)	0.98080 (11)	0.0122 (4)
O5	0.5662 (3)	0.3202 (2)	1.03253 (11)	0.0093 (4)
H51	0.562 (7)	0.289 (4)	1.0690 (12)	0.030 (14)*
H52	0.561 (7)	0.4004 (18)	1.037 (2)	0.034 (14)*
O6	0.8845 (3)	0.1971 (2)	1.08789 (11)	0.0148 (5)
H61	0.993 (3)	0.190 (5)	1.100 (2)	0.021 (12)*
H62	0.824 (6)	0.151 (5)	1.113 (2)	0.048 (17)*
C1	0.8667 (5)	0.3361 (3)	0.86686 (13)	0.0104 (5)
C2	0.8126 (4)	0.4134 (3)	0.81193 (14)	0.0125 (6)
C3	0.9090 (5)	0.5170 (3)	0.79051 (15)	0.0161 (7)
C4	0.8484 (6)	0.5875 (4)	0.74032 (16)	0.0229 (8)
H4	0.9116	0.6607	0.7273	0.027*
C5	0.6959 (6)	0.5502 (5)	0.70965 (16)	0.0311 (10)
H5	0.6560	0.5967	0.6748	0.037*
C6	0.6007 (6)	0.4452 (5)	0.72940 (19)	0.0329 (10)
H6	0.4969	0.4192	0.7078	0.040*
C7	0.6571 (5)	0.3786 (4)	0.78044 (16)	0.0201 (7)
H7	0.5897	0.3082	0.7945	0.024*
C8	0.5602 (4)	0.0274 (3)	0.97274 (13)	0.0082 (5)
C9	0.5600 (4)	−0.1065 (3)	0.94894 (14)	0.0081 (5)
C10	0.6767 (4)	−0.1532 (3)	0.90444 (13)	0.0088 (6)
C11	0.6674 (4)	−0.2780 (3)	0.88547 (15)	0.0134 (6)
H11	0.7435	−0.3072	0.8535	0.016*
C12	0.5480 (5)	−0.3607 (3)	0.91279 (16)	0.0157 (7)
H12	0.5450	−0.4471	0.9006	0.019*
C13	0.4330 (5)	−0.3169 (3)	0.95795 (18)	0.0183 (7)
H13	0.3521	−0.3733	0.9774	0.022*
C14	0.4365 (5)	−0.1903 (3)	0.97459 (15)	0.0137 (6)
H14	0.3531	−0.1599	1.0040	0.016*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.01863 (11)	0.01494 (11)	0.03419 (13)	−0.00281 (9)	0.00237 (10)	0.00476 (9)
I2	0.01887 (10)	0.01658 (10)	0.01281 (9)	−0.00775 (9)	0.00753 (8)	−0.00351 (8)
Co1	0.00702 (19)	0.00527 (16)	0.00782 (16)	−0.00060 (14)	−0.00006 (14)	−0.00093 (15)
O1	0.0111 (11)	0.0154 (11)	0.0118 (11)	0.0016 (9)	0.0016 (8)	0.0024 (9)
O2	0.0092 (11)	0.0128 (11)	0.0102 (10)	0.0004 (9)	0.0007 (8)	0.0018 (8)
O3	0.0117 (11)	0.0071 (10)	0.0221 (12)	0.0017 (8)	0.0011 (8)	−0.0025 (9)
O4	0.0091 (10)	0.0069 (10)	0.0208 (11)	−0.0004 (8)	0.0004 (9)	−0.0025 (9)
O5	0.0088 (10)	0.0056 (10)	0.0135 (11)	−0.0002 (8)	−0.0002 (8)	−0.0014 (8)
O6	0.0092 (11)	0.0205 (12)	0.0146 (11)	0.0002 (10)	−0.0005 (9)	0.0039 (9)
C1	0.0114 (13)	0.0107 (13)	0.0092 (13)	−0.0034 (12)	0.0005 (12)	−0.0020 (10)
C2	0.0144 (15)	0.0163 (15)	0.0067 (13)	0.0044 (12)	0.0008 (11)	−0.0022 (11)
C3	0.0202 (17)	0.0169 (17)	0.0111 (14)	0.0077 (13)	0.0059 (12)	0.0005 (12)
C4	0.032 (2)	0.0222 (17)	0.0145 (16)	0.0163 (17)	0.0104 (15)	0.0081 (13)
C5	0.039 (2)	0.044 (3)	0.0107 (15)	0.023 (2)	0.0014 (15)	0.0072 (16)
C6	0.028 (2)	0.053 (3)	0.0177 (17)	0.012 (2)	−0.0096 (15)	−0.0045 (19)
C7	0.0167 (17)	0.0296 (19)	0.0139 (15)	0.0014 (15)	−0.0035 (13)	−0.0010 (13)
C8	0.0106 (13)	0.0065 (14)	0.0075 (12)	0.0013 (11)	0.0005 (10)	0.0006 (10)
C9	0.0093 (13)	0.0054 (13)	0.0096 (13)	0.0005 (11)	−0.0006 (11)	−0.0011 (10)
C10	0.0101 (14)	0.0111 (15)	0.0052 (12)	−0.0006 (11)	0.0000 (10)	−0.0003 (10)
C11	0.0139 (16)	0.0139 (15)	0.0124 (14)	0.0004 (12)	0.0018 (12)	−0.0059 (11)
C12	0.0186 (17)	0.0083 (15)	0.0202 (16)	−0.0011 (13)	0.0010 (13)	−0.0066 (12)
C13	0.0198 (17)	0.0116 (16)	0.0235 (17)	−0.0066 (14)	0.0052 (14)	−0.0014 (13)
C14	0.0161 (15)	0.0118 (15)	0.0132 (14)	−0.0038 (13)	0.0063 (12)	−0.0041 (12)

Geometric parameters (Å, º)

I1—C3	2.102 (4)	C3—C4	1.395 (5)
I2—C10	2.100 (3)	C4—C5	1.381 (7)
Co1—O2	2.118 (2)	C4—H4	0.9500
Co1—O3^i	2.021 (2)	C5—C6	1.387 (7)
Co1—O4	2.016 (2)	C5—H5	0.9500
Co1—O5	2.124 (2)	C6—C7	1.377 (5)
Co1—O5^i	2.151 (2)	C6—H6	0.9500
Co1—O6	2.110 (2)	C7—C2	1.400 (5)
O1—C1	1.252 (4)	C7—H7	0.9500
O2—C1	1.267 (4)	C8—C9	1.506 (4)
O3—Co1^ii	2.021 (2)	C9—C10	1.393 (4)
O3—C8	1.251 (4)	C9—C14	1.397 (4)
O4—C8	1.260 (4)	C11—C10	1.382 (4)
O5—Co1^ii	2.151 (2)	C11—H11	0.9500
O5—H51	0.855 (19)	C12—C11	1.385 (5)
O5—H52	0.855 (18)	C12—H12	0.9500
O6—H61	0.854 (18)	C13—C12	1.385 (5)
O6—H62	0.86 (2)	C13—H13	0.9500
C2—C1	1.499 (4)	C14—C13	1.385 (4)
C3—C2	1.392 (5)	C14—H14	0.9500
O2—Co1—O5	91.32 (9)	C4—C3—I1	116.5 (3)
O2—Co1—O5^i	91.88 (9)	C5—C4—C3	119.5 (4)
O3^i—Co1—O6	88.28 (10)	C5—C4—H4	120.2
O3^i—Co1—O2	88.37 (10)	C3—C4—H4	120.2
O3^i—Co1—O5	86.32 (9)	C4—C5—C6	120.5 (3)
O3^i—Co1—O5^i	93.32 (9)	C4—C5—H5	119.8
O4—Co1—O2	92.32 (9)	C6—C5—H5	119.8
O4—Co1—O3^i	178.57 (10)	C7—C6—C5	119.8 (4)
O4—Co1—O5	92.41 (9)	C7—C6—H6	120.1
O4—Co1—O5^i	87.92 (9)	C5—C6—H6	120.1
O4—Co1—O6	91.04 (10)	C6—C7—C2	120.9 (4)
O5—Co1—O5^i	176.77 (4)	C6—C7—H7	119.5
O6—Co1—O2	176.58 (10)	C2—C7—H7	119.5
O6—Co1—O5	89.15 (9)	O3—C8—O4	127.2 (3)
O6—Co1—O5^i	87.63 (9)	O3—C8—C9	116.0 (3)
C1—O2—Co1	122.7 (2)	O4—C8—C9	116.8 (3)
C8—O3—Co1^ii	136.6 (2)	C10—C9—C8	124.7 (3)
C8—O4—Co1	139.0 (2)	C10—C9—C14	117.9 (3)
Co1—O5—Co1^ii	122.81 (10)	C14—C9—C8	117.3 (3)
Co1—O5—H51	103 (3)	C9—C10—I2	124.6 (2)
Co1^ii—O5—H51	97 (4)	C11—C10—I2	114.6 (2)
Co1—O5—H52	115 (4)	C11—C10—C9	120.8 (3)
Co1^ii—O5—H52	110 (4)	C10—C11—C12	120.5 (3)
H51—O5—H52	106 (4)	C10—C11—H11	119.8
Co1—O6—H61	123 (3)	C12—C11—H11	119.8
Co1—O6—H62	127 (4)	C11—C12—H12	120.2
H61—O6—H62	106 (4)	C13—C12—C11	119.6 (3)
O1—C1—O2	125.1 (3)	C13—C12—H12	120.2
O1—C1—C2	117.8 (3)	C12—C13—H13	120.1
O2—C1—C2	117.2 (3)	C14—C13—C12	119.7 (3)
C3—C2—C1	123.5 (3)	C14—C13—H13	120.1
C3—C2—C7	118.5 (3)	C9—C14—H14	119.3
C7—C2—C1	118.0 (3)	C13—C14—C9	121.4 (3)
C2—C3—I1	122.7 (2)	C13—C14—H14	119.3
C2—C3—C4	120.7 (4)
O3^i—Co1—O2—C1	72.6 (2)	C4—C3—C2—C1	−177.9 (3)
O4—Co1—O2—C1	−108.6 (2)	C4—C3—C2—C7	2.4 (5)
O5—Co1—O2—C1	158.9 (2)	I1—C3—C4—C5	−179.4 (3)
O5^i—Co1—O2—C1	−20.6 (2)	C2—C3—C4—C5	−3.3 (5)
O2—Co1—O4—C8	−70.4 (3)	C3—C4—C5—C6	1.6 (6)
O5—Co1—O4—C8	21.0 (3)	C4—C5—C6—C7	0.9 (6)
O5^i—Co1—O4—C8	−162.2 (3)	C5—C6—C7—C2	−1.7 (6)
O6—Co1—O4—C8	110.2 (3)	C6—C7—C2—C1	−179.6 (3)
O2—Co1—O5—Co1^ii	63.36 (13)	C6—C7—C2—C3	0.1 (5)
O3^i—Co1—O5—Co1^ii	151.65 (14)	O3—C8—C9—C10	142.8 (3)
O4—Co1—O5—Co1^ii	−29.01 (13)	O3—C8—C9—C14	−38.8 (4)
O6—Co1—O5—Co1^ii	−120.02 (13)	O4—C8—C9—C10	−39.0 (4)
Co1—O2—C1—O1	16.8 (4)	O4—C8—C9—C14	139.4 (3)
Co1—O2—C1—C2	−164.0 (2)	C8—C9—C10—I2	−2.7 (4)
Co1^ii—O3—C8—O4	14.0 (5)	C8—C9—C10—C11	179.7 (3)
Co1^ii—O3—C8—C9	−168.0 (2)	C14—C9—C10—I2	178.9 (2)
Co1—O4—C8—O3	−13.8 (5)	C14—C9—C10—C11	1.4 (5)
Co1—O4—C8—C9	168.2 (2)	C8—C9—C14—C13	−176.5 (3)
C3—C2—C1—O1	−51.1 (4)	C10—C9—C14—C13	2.0 (5)
C3—C2—C1—O2	129.7 (3)	C12—C11—C10—I2	178.7 (3)
C7—C2—C1—O1	128.6 (3)	C12—C11—C10—C9	−3.5 (5)
C7—C2—C1—O2	−50.7 (4)	C13—C12—C11—C10	2.2 (5)
I1—C3—C2—C1	−2.0 (4)	C14—C13—C12—C11	1.1 (6)
I1—C3—C2—C7	178.3 (2)	C9—C14—C13—C12	−3.2 (6)

Symmetry codes: (i) x+1/2, −y+1/2, −z+2; (ii) x−1/2, −y+1/2, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H51···O1^ii	0.86 (3)	1.64 (3)	2.486 (3)	167 (5)
O6—H61···O2^i	0.86 (2)	1.92 (2)	2.742 (3)	161 (4)
C4—H4···O1^iii	0.95	2.56	3.364 (4)	142
C13—H13···O4^iv	0.95	2.58	3.495 (4)	162

Symmetry codes: (i) x+1/2, −y+1/2, −z+2; (ii) x−1/2, −y+1/2, −z+2; (iii) −x+2, y+1/2, −z+3/2; (iv) x−1/2, −y−1/2, −z+2.