catena-Poly[piperazinium(2+) [tetra­aqua­zinc(II)-μ-benzene-1,3,5-tricarboxyl­ato-diaqua­cobalt(II)-μ-benzene-1,3,5-tricarboxyl­ato] dihydrate]

The asymmetric unit of the title polymer, {(C₄H₁₂N₂)[ZnCo(C₉H₃O₆)₂(H₂O)₆]·2H₂O}_n, contains one independent Zn^II atom and one independent Co^II atom, each of which is located on an inversion center. The benzene-1,3,5-tricarboxyl­ate mol­ecule bridges the Zn^II and Co^II atoms in two coordination modes, forming a one-dimensional polymeric zigzag chain structure; the chains are further linked by O—H...O and N—H...O hydrogen bonds, forming a three-dimensional network. In the micropore formed by the packing of the zigzag chains, there is one piperazinium(2+) cation and two water mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.041
• wR factor = 0.119
• Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.485     0.813
            Tmin(prime) and Tmax expected:      0.738     0.813
            RR(prime) =      0.657
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.64

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT417_ALERT_2_C Short Inter D-H..H-D       H9A    ..  H10D    ..       2.10 Ang.

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

   1 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
   2 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

---

Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

catena-poly[piperazinium(2+) [tetraaquazinc(II)-µ-benzene-1,3,5-tricarboxylato- diaquacobalt(II)-µ-benzene-1,3,5-tricarboxylato] dihydrate]

Crystal data

(C4H12N2)[ZnCo(C9H3O6)2(H2O)6]·2H2O	Z = 1
Mr = 770.81	F(000) = 397
Triclinic, P1	Dx = 1.749 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.189 (3) Å	Cell parameters from 2201 reflections
b = 10.588 (4) Å	θ = 2.4–26.6°
c = 10.593 (4) Å	µ = 1.48 mm^−1
α = 110.675 (5)°	T = 294 K
β = 91.429 (6)°	Block, pink
γ = 102.538 (6)°	0.20 × 0.18 × 0.14 mm
V = 731.8 (5) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	2549 independent reflections
Radiation source: fine-focus sealed tube	2137 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→5
Tmin = 0.485, Tmax = 0.813	k = −11→12
3672 measured reflections	l = −12→12

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.119	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0648P)^2 + 1.1797P] where P = (Fo^2 + 2Fc^2)/3
2549 reflections	(Δ/σ)max < 0.001
212 parameters	Δρmax = 0.72 e Å^−3
0 restraints	Δρmin = −0.77 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
Zn1	0.0000	0.0000	0.5000	0.0234 (2)
Co1	0.0000	0.5000	0.0000	0.0199 (2)
O1	0.1055 (4)	0.1875 (2)	0.4742 (2)	0.0235 (6)
O2	0.2716 (4)	0.3080 (2)	0.6791 (3)	0.0294 (6)
O3	0.0274 (4)	0.4139 (3)	0.1503 (3)	0.0293 (6)
O4	0.1526 (4)	0.6365 (2)	0.2003 (2)	0.0261 (6)
O5	0.5063 (4)	0.9218 (2)	0.6667 (3)	0.0288 (6)
O6	0.6071 (4)	0.8101 (3)	0.7884 (3)	0.0320 (7)
C1	0.2372 (5)	0.4302 (3)	0.5319 (3)	0.0172 (7)
C2	0.1645 (5)	0.4234 (3)	0.4056 (3)	0.0167 (7)
H2	0.0929	0.3392	0.3432	0.020*
C3	0.1985 (5)	0.5424 (3)	0.3722 (3)	0.0175 (7)
C4	0.3050 (5)	0.6689 (3)	0.4675 (3)	0.0178 (7)
H4	0.3267	0.7485	0.4462	0.021*
C5	0.3789 (5)	0.6771 (3)	0.5939 (3)	0.0173 (7)
C6	0.3456 (5)	0.5563 (3)	0.6251 (3)	0.0173 (7)
H6	0.3962	0.5604	0.7085	0.021*
C7	0.2020 (5)	0.2991 (3)	0.5644 (3)	0.0169 (7)
C8	0.1219 (5)	0.5304 (3)	0.2340 (4)	0.0207 (8)
C9	0.5051 (5)	0.8133 (4)	0.6910 (4)	0.0198 (7)
C10	0.8829 (6)	1.0789 (4)	0.0889 (4)	0.0323 (9)
H10A	0.8697	1.1644	0.1584	0.039*
H10B	0.7591	1.0127	0.0662	0.039*
C11	1.0558 (7)	0.8925 (4)	0.0357 (4)	0.0336 (9)
H11A	0.9377	0.8202	0.0114	0.040*
H11B	1.1535	0.8599	0.0715	0.040*
N1	1.0257 (5)	1.0221 (3)	0.1422 (3)	0.0284 (7)
H1A	0.9845	1.0028	0.2144	0.034*
H1B	1.1380	1.0865	0.1699	0.034*
O7	0.2138 (4)	0.0466 (2)	0.6636 (2)	0.0227 (6)
H7A	0.2545	0.1333	0.6849	0.034*
H7B	0.3112	0.0126	0.6557	0.034*
O8	0.1634 (4)	−0.0885 (2)	0.3462 (3)	0.0244 (6)
H8A	0.2740	−0.0420	0.3452	0.037*
H8B	0.1647	−0.1735	0.3134	0.037*
O9	0.2548 (4)	0.4571 (3)	−0.0641 (3)	0.0361 (7)
H9A	0.2993	0.4137	−0.0222	0.054*
H9B	0.2433	0.4067	−0.1477	0.054*
O10	0.4469 (5)	0.2870 (4)	0.0029 (4)	0.0643 (11)
H10C	0.4305	0.2567	0.0672	0.096*
H10D	0.5465	0.3531	0.0191	0.096*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0298 (4)	0.0178 (3)	0.0228 (3)	0.0036 (2)	0.0010 (3)	0.0091 (2)
Co1	0.0289 (4)	0.0175 (3)	0.0121 (3)	0.0031 (3)	−0.0038 (3)	0.0058 (3)
O1	0.0329 (14)	0.0126 (12)	0.0228 (13)	−0.0010 (10)	−0.0023 (11)	0.0081 (10)
O2	0.0475 (17)	0.0176 (12)	0.0233 (14)	0.0037 (12)	−0.0030 (13)	0.0107 (11)
O3	0.0454 (17)	0.0175 (13)	0.0195 (13)	0.0002 (12)	−0.0081 (12)	0.0054 (11)
O4	0.0407 (15)	0.0180 (12)	0.0204 (13)	0.0057 (11)	−0.0029 (12)	0.0094 (10)
O5	0.0239 (13)	0.0142 (12)	0.0462 (17)	−0.0009 (10)	−0.0036 (12)	0.0125 (12)
O6	0.0343 (15)	0.0273 (14)	0.0289 (15)	−0.0052 (12)	−0.0114 (13)	0.0123 (12)
C1	0.0183 (17)	0.0129 (15)	0.0220 (18)	0.0047 (13)	0.0038 (14)	0.0075 (14)
C2	0.0198 (17)	0.0120 (15)	0.0165 (17)	0.0023 (13)	0.0005 (14)	0.0041 (13)
C3	0.0181 (17)	0.0181 (17)	0.0179 (17)	0.0052 (14)	0.0016 (14)	0.0081 (14)
C4	0.0220 (17)	0.0141 (16)	0.0210 (17)	0.0061 (14)	0.0022 (14)	0.0097 (14)
C5	0.0171 (16)	0.0141 (16)	0.0202 (17)	0.0021 (13)	0.0020 (14)	0.0068 (14)
C6	0.0186 (17)	0.0184 (17)	0.0160 (16)	0.0032 (14)	−0.0012 (14)	0.0084 (14)
C7	0.0190 (17)	0.0153 (16)	0.0188 (17)	0.0048 (14)	0.0035 (14)	0.0088 (14)
C8	0.0276 (19)	0.0168 (17)	0.0170 (17)	0.0065 (15)	0.0007 (15)	0.0048 (14)
C9	0.0168 (17)	0.0184 (17)	0.0215 (18)	0.0018 (14)	0.0013 (14)	0.0058 (14)
C10	0.035 (2)	0.029 (2)	0.026 (2)	0.0035 (18)	−0.0012 (18)	0.0057 (17)
C11	0.049 (3)	0.0247 (19)	0.027 (2)	0.0073 (18)	−0.0038 (19)	0.0103 (17)
N1	0.0367 (18)	0.0261 (16)	0.0191 (15)	−0.0009 (14)	−0.0031 (14)	0.0100 (13)
O7	0.0237 (13)	0.0183 (12)	0.0276 (14)	0.0044 (10)	−0.0010 (11)	0.0108 (10)
O8	0.0275 (13)	0.0135 (11)	0.0310 (14)	0.0024 (10)	0.0083 (11)	0.0078 (10)
O9	0.0391 (16)	0.0483 (18)	0.0210 (14)	0.0136 (14)	−0.0011 (12)	0.0112 (13)
O10	0.059 (2)	0.072 (3)	0.069 (2)	−0.004 (2)	−0.011 (2)	0.048 (2)

Geometric parameters (Å, º)

Zn1—O1^i	2.081 (2)	C3—C4	1.400 (5)
Zn1—O1	2.081 (2)	C3—C8	1.504 (5)
Zn1—O8^i	2.100 (2)	C4—C5	1.395 (5)
Zn1—O8	2.100 (2)	C4—H4	0.9300
Zn1—O7	2.131 (2)	C5—C6	1.405 (5)
Zn1—O7^i	2.131 (2)	C5—C9	1.516 (5)
Co1—O9^ii	2.056 (3)	C6—H6	0.9300
Co1—O9	2.056 (3)	C10—N1	1.488 (5)
Co1—O3	2.119 (3)	C10—C11^iii	1.511 (6)
Co1—O3^ii	2.119 (3)	C10—H10A	0.9700
Co1—O4	2.196 (3)	C10—H10B	0.9700
Co1—O4^ii	2.196 (3)	C11—N1	1.500 (5)
Co1—C8	2.494 (4)	C11—C10^iii	1.511 (6)
Co1—C8^ii	2.494 (4)	C11—H11A	0.9700
O1—C7	1.266 (4)	C11—H11B	0.9700
O2—C7	1.266 (4)	N1—H1A	0.9000
O3—C8	1.265 (4)	N1—H1B	0.9000
O4—C8	1.272 (4)	O7—H7A	0.8452
O5—C9	1.261 (4)	O7—H7B	0.8471
O6—C9	1.265 (4)	O8—H8A	0.8418
C1—C6	1.394 (5)	O8—H8B	0.8451
C1—C2	1.395 (5)	O9—H9A	0.8437
C1—C7	1.516 (4)	O9—H9B	0.8484
C2—C3	1.399 (5)	O10—H10C	0.8500
C2—H2	0.9300	O10—H10D	0.8506
O1^i—Zn1—O1	180.0	C2—C3—C4	119.2 (3)
O1^i—Zn1—O8^i	87.19 (10)	C2—C3—C8	119.0 (3)
O1—Zn1—O8^i	92.81 (10)	C4—C3—C8	121.8 (3)
O1^i—Zn1—O8	92.81 (10)	C5—C4—C3	120.9 (3)
O1—Zn1—O8	87.19 (10)	C5—C4—H4	119.5
O8^i—Zn1—O8	179.998 (1)	C3—C4—H4	119.5
O1^i—Zn1—O7	86.62 (10)	C4—C5—C6	119.2 (3)
O1—Zn1—O7	93.38 (10)	C4—C5—C9	119.6 (3)
O8^i—Zn1—O7	84.56 (10)	C6—C5—C9	121.1 (3)
O8—Zn1—O7	95.45 (10)	C1—C6—C5	120.4 (3)
O1^i—Zn1—O7^i	93.38 (10)	C1—C6—H6	119.8
O1—Zn1—O7^i	86.62 (10)	C5—C6—H6	119.8
O8^i—Zn1—O7^i	95.44 (10)	O2—C7—O1	124.3 (3)
O8—Zn1—O7^i	84.56 (10)	O2—C7—C1	118.1 (3)
O7—Zn1—O7^i	180.0	O1—C7—C1	117.6 (3)
O9^ii—Co1—O9	180.0	O3—C8—O4	119.8 (3)
O9^ii—Co1—O3	90.56 (11)	O3—C8—C3	119.9 (3)
O9—Co1—O3	89.45 (11)	O4—C8—C3	120.3 (3)
O9^ii—Co1—O3^ii	89.44 (11)	O3—C8—Co1	58.16 (18)
O9—Co1—O3^ii	90.55 (11)	O4—C8—Co1	61.63 (18)
O3—Co1—O3^ii	180.0	C3—C8—Co1	177.3 (2)
O9^ii—Co1—O4	90.68 (11)	O5—C9—O6	124.2 (3)
O9—Co1—O4	89.32 (11)	O5—C9—C5	117.7 (3)
O3—Co1—O4	61.13 (10)	O6—C9—C5	118.0 (3)
O3^ii—Co1—O4	118.87 (10)	N1—C10—C11^iii	110.8 (4)
O9^ii—Co1—O4^ii	89.32 (11)	N1—C10—H10A	109.5
O9—Co1—O4^ii	90.68 (11)	C11^iii—C10—H10A	109.5
O3—Co1—O4^ii	118.87 (10)	N1—C10—H10B	109.5
O3^ii—Co1—O4^ii	61.13 (10)	C11^iii—C10—H10B	109.5
O4—Co1—O4^ii	180.00 (9)	H10A—C10—H10B	108.1
O9^ii—Co1—C8	91.23 (11)	N1—C11—C10^iii	110.3 (3)
O9—Co1—C8	88.77 (11)	N1—C11—H11A	109.6
O3—Co1—C8	30.48 (11)	C10^iii—C11—H11A	109.6
O3^ii—Co1—C8	149.52 (11)	N1—C11—H11B	109.6
O4—Co1—C8	30.65 (10)	C10^iii—C11—H11B	109.6
O4^ii—Co1—C8	149.35 (10)	H11A—C11—H11B	108.1
O9^ii—Co1—C8^ii	88.77 (11)	C10—N1—C11	111.1 (3)
O9—Co1—C8^ii	91.23 (11)	C10—N1—H1A	109.4
O3—Co1—C8^ii	149.52 (11)	C11—N1—H1A	109.4
O3^ii—Co1—C8^ii	30.48 (11)	C10—N1—H1B	109.4
O4—Co1—C8^ii	149.35 (10)	C11—N1—H1B	109.4
O4^ii—Co1—C8^ii	30.65 (10)	H1A—N1—H1B	108.0
C8—Co1—C8^ii	180.0	Zn1—O7—H7A	100.7
C7—O1—Zn1	126.0 (2)	Zn1—O7—H7B	123.9
C8—O3—Co1	91.4 (2)	H7A—O7—H7B	106.9
C8—O4—Co1	87.7 (2)	Zn1—O8—H8A	118.3
C6—C1—C2	119.8 (3)	Zn1—O8—H8B	125.4
C6—C1—C7	120.7 (3)	H8A—O8—H8B	107.5
C2—C1—C7	119.5 (3)	Co1—O9—H9A	112.1
C1—C2—C3	120.5 (3)	Co1—O9—H9B	112.4
C1—C2—H2	119.8	H9A—O9—H9B	106.0
C3—C2—H2	119.8	H10C—O10—H10D	113.2
O8^i—Zn1—O1—C7	59.5 (3)	Zn1—O1—C7—C1	−170.1 (2)
O8—Zn1—O1—C7	−120.5 (3)	C6—C1—C7—O2	0.9 (5)
O7—Zn1—O1—C7	−25.2 (3)	C2—C1—C7—O2	179.2 (3)
O7^i—Zn1—O1—C7	154.8 (3)	C6—C1—C7—O1	−178.7 (3)
O9^ii—Co1—O3—C8	−91.5 (2)	C2—C1—C7—O1	−0.4 (5)
O9—Co1—O3—C8	88.5 (2)	Co1—O3—C8—O4	1.8 (4)
O4—Co1—O3—C8	−1.0 (2)	Co1—O3—C8—C3	−177.8 (3)
O4^ii—Co1—O3—C8	179.0 (2)	Co1—O4—C8—O3	−1.7 (3)
C8^ii—Co1—O3—C8	180.0	Co1—O4—C8—C3	177.9 (3)
O9^ii—Co1—O4—C8	91.3 (2)	C2—C3—C8—O3	0.4 (5)
O9—Co1—O4—C8	−88.7 (2)	C4—C3—C8—O3	179.5 (3)
O3—Co1—O4—C8	1.0 (2)	C2—C3—C8—O4	−179.2 (3)
O3^ii—Co1—O4—C8	−179.0 (2)	C4—C3—C8—O4	−0.1 (5)
C8^ii—Co1—O4—C8	180.0	O9^ii—Co1—C8—O3	89.0 (2)
C6—C1—C2—C3	−0.4 (5)	O9—Co1—C8—O3	−91.0 (2)
C7—C1—C2—C3	−178.7 (3)	O4—Co1—C8—O3	178.3 (4)
C1—C2—C3—C4	−0.6 (5)	O4^ii—Co1—C8—O3	−1.7 (4)
C1—C2—C3—C8	178.5 (3)	O9^ii—Co1—C8—O4	−89.3 (2)
C2—C3—C4—C5	0.8 (5)	O9—Co1—C8—O4	90.7 (2)
C8—C3—C4—C5	−178.4 (3)	O3—Co1—C8—O4	−178.3 (4)
C3—C4—C5—C6	0.1 (5)	O3^ii—Co1—C8—O4	1.7 (4)
C3—C4—C5—C9	175.8 (3)	C4—C5—C9—O5	14.7 (5)
C2—C1—C6—C5	1.3 (5)	C6—C5—C9—O5	−169.7 (3)
C7—C1—C6—C5	179.5 (3)	C4—C5—C9—O6	−162.9 (3)
C4—C5—C6—C1	−1.1 (5)	C6—C5—C9—O6	12.7 (5)
C9—C5—C6—C1	−176.8 (3)	C11^iii—C10—N1—C11	−57.0 (5)
Zn1—O1—C7—O2	10.3 (5)	C10^iii—C11—N1—C10	56.7 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O7^iv	0.90	2.05	2.901 (4)	156
O8—H8A···O5^iv	0.84	1.84	2.672 (4)	170
O10—H10C···O6^iv	0.85	1.90	2.751 (5)	180
N1—H1A···O8^v	0.90	2.44	3.033 (4)	124
N1—H1B···O6^vi	0.90	1.87	2.758 (4)	169
O7—H7B···O5^vii	0.85	1.89	2.721 (4)	168
O8—H8B···O4^vii	0.85	1.92	2.755 (3)	167
O9—H9B···O2^viii	0.85	1.80	2.641 (4)	168
O10—H10D···O9^ix	0.85	2.09	2.920 (5)	167
O9—H9A···O10	0.84	1.96	2.756 (5)	156
O7—H7A···O2	0.85	1.85	2.653 (4)	158

Symmetry codes: (iv) −x+1, −y+1, −z+1; (v) x+1, y+1, z; (vi) −x+2, −y+2, −z+1; (vii) x, y−1, z; (viii) x, y, z−1; (ix) −x+1, −y+1, −z.