Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807040093/bt2477sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807040093/bt2477Isup2.hkl |
CCDC reference: 660136
(5-Carboxy-m-phenylenedioxy)diacetic acid (0.282 g, 1 mol) and zinc nitrate hexahydrate (0.298 g, 1 mmol) were mixed in 20 ml e thanol-water (1:1, v/v) solution. The pH value was adjusted to 7 by sodium carbonate solution. The filtered solution was set aside for the growth of crystals after a week.
The water were placed in chemically sensible positions on the basis of hydrogen bonds but they were not refined. Their temperature factors tied to those of the oxygen atoms by a factor of 1.5. The carbon-bound H-atoms were generated geometrically (C—H 0.93 to 0.97 Å); they were included in the refinement in the riding model approximation, with U(H) set to 1.2Ueq(C).
The reaction of zinc cations and (5-carboxy-m-phenylenedioxy)diacetate anions in water yields the salt, [Zn(H2O)6]2+ 2[Zn(C11H7O8)(H2O)3]-.7H2O. The cation has the zinc atom surrounded octahedrally by six water molecules. The anion exists as a linear, carboxylate-bridged chain as it uses the carboxy and one of the two oxyacetate arms of the trianion to connect the triaquazinc species. The zinc atom in the two independent polyanionic chains exists in trigonal-bipyramidal geometries. The cation and anions are linked by extensive hydrogen bonds into a three-dimensional network structure.
There is currently only one other structure report of a metal (5-carboxy-m-phenylenedioxy)diacetate, namely a cadmium–sodium compound (Wen & Ng, 2007).
Data collection: SMART (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).
[Zn(H2O)6][Zn(C11H7O8)(H2O)3]2·7H2O | Z = 1 |
Mr = 1072.75 | F(000) = 554 |
Triclinic, P1 | Dx = 1.779 Mg m−3 |
Hall symbol: P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.2044 (1) Å | Cell parameters from 9439 reflections |
b = 11.2959 (1) Å | θ = 2.8–27.5° |
c = 13.6932 (2) Å | µ = 1.90 mm−1 |
α = 70.872 (1)° | T = 295 K |
β = 76.436 (1)° | Prism, colourless |
γ = 74.589 (1)° | 0.53 × 0.13 × 0.06 mm |
V = 1001.59 (2) Å3 |
Bruker APEXII area-detector diffractometer | 7671 independent reflections |
Radiation source: fine-focus sealed tube | 7353 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.016 |
φ and ω scans | θmax = 27.5°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −7→9 |
Tmin = 0.796, Tmax = 1.000 | k = −14→14 |
14916 measured reflections | l = −17→17 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.082 | w = 1/[σ2(Fo2) + (0.0617P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
7671 reflections | Δρmax = 0.52 e Å−3 |
542 parameters | Δρmin = −0.61 e Å−3 |
3 restraints | Absolute structure: Flack (1983), with 3182 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.150 (6) |
[Zn(H2O)6][Zn(C11H7O8)(H2O)3]2·7H2O | γ = 74.589 (1)° |
Mr = 1072.75 | V = 1001.59 (2) Å3 |
Triclinic, P1 | Z = 1 |
a = 7.2044 (1) Å | Mo Kα radiation |
b = 11.2959 (1) Å | µ = 1.90 mm−1 |
c = 13.6932 (2) Å | T = 295 K |
α = 70.872 (1)° | 0.53 × 0.13 × 0.06 mm |
β = 76.436 (1)° |
Bruker APEXII area-detector diffractometer | 7671 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 7353 reflections with I > 2σ(I) |
Tmin = 0.796, Tmax = 1.000 | Rint = 0.016 |
14916 measured reflections |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.082 | Δρmax = 0.52 e Å−3 |
S = 1.04 | Δρmin = −0.61 e Å−3 |
7671 reflections | Absolute structure: Flack (1983), with 3182 Friedel pairs |
542 parameters | Absolute structure parameter: 0.150 (6) |
3 restraints |
Experimental. A somewhat long crystal was used in the measurements as attempts to cut the larger ones ended up shattering the crystal. The growth of crystals could not be easily reproduced either. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.50020 (4) | 0.49999 (3) | 0.50000 (2) | 0.02494 (9) | |
Zn2 | 1.09107 (4) | −0.01775 (3) | 0.75462 (2) | 0.02540 (9) | |
Zn3 | 0.83895 (6) | −0.22965 (4) | 1.16257 (3) | 0.03107 (9) | |
O1 | 0.6895 (3) | 0.4346 (2) | 0.38485 (17) | 0.0275 (5) | |
O2 | 0.8194 (3) | 0.2799 (2) | 0.51287 (16) | 0.0291 (5) | |
O3 | 1.1508 (4) | −0.07046 (19) | 0.32384 (17) | 0.0303 (5) | |
O4 | 1.2618 (4) | −0.3575 (2) | 0.5234 (2) | 0.0387 (6) | |
O5 | 1.3998 (4) | −0.2917 (2) | 0.3622 (2) | 0.0428 (7) | |
O6 | 1.0672 (4) | 0.3287 (2) | 0.06085 (16) | 0.0298 (5) | |
O7 | 1.1763 (4) | 0.3157 (2) | −0.20182 (18) | 0.0332 (5) | |
O8 | 1.0586 (5) | 0.4765 (2) | −0.1298 (2) | 0.0483 (8) | |
O9 | 0.9041 (3) | 0.05406 (19) | 0.86500 (17) | 0.0273 (5) | |
O10 | 0.7751 (4) | 0.2131 (2) | 0.73999 (16) | 0.0305 (5) | |
O11 | 0.4494 (4) | 0.55586 (19) | 0.93352 (17) | 0.0276 (5) | |
O12 | 0.3162 (4) | 0.8365 (2) | 0.73159 (19) | 0.0320 (5) | |
O13 | 0.1907 (4) | 0.7768 (2) | 0.8983 (2) | 0.0422 (6) | |
O14 | 0.5828 (4) | 0.1589 (2) | 1.19514 (16) | 0.0293 (5) | |
O15 | 0.4309 (4) | 0.1582 (2) | 1.45986 (17) | 0.0312 (5) | |
O16 | 0.5407 (5) | 0.0034 (2) | 1.3813 (2) | 0.0493 (8) | |
O1W | 0.4777 (4) | 0.3952 (2) | 0.65198 (18) | 0.0347 (6) | |
H1A | 0.5676 | 0.3326 | 0.6757 | 0.052* | |
H1B | 0.3717 | 0.3875 | 0.6949 | 0.052* | |
O2W | 0.7069 (4) | 0.5919 (2) | 0.5134 (2) | 0.0326 (6) | |
H2A | 0.7899 | 0.5459 | 0.5527 | 0.049* | |
H2B | 0.6719 | 0.6667 | 0.5218 | 0.049* | |
O3W | 0.3050 (4) | 0.4050 (2) | 0.4675 (2) | 0.0353 (6) | |
H3A | 0.2063 | 0.4105 | 0.5141 | 0.053* | |
H3B | 0.3398 | 0.3315 | 0.4584 | 0.053* | |
O4W | 1.1147 (4) | 0.0933 (3) | 0.60334 (19) | 0.0406 (6) | |
H4A | 1.2257 | 0.0959 | 0.5653 | 0.061* | |
H4B | 1.0259 | 0.1397 | 0.5683 | 0.061* | |
O5W | 0.8840 (4) | −0.1083 (3) | 0.7440 (3) | 0.0451 (7) | |
H5A | 0.9317 | −0.1700 | 0.7174 | 0.068* | |
H5B | 0.7843 | −0.0621 | 0.7160 | 0.068* | |
O6W | 1.2974 (4) | 0.0640 (3) | 0.7922 (2) | 0.0358 (6) | |
H6A | 1.2680 | 0.1351 | 0.8051 | 0.054* | |
H6B | 1.4065 | 0.0546 | 0.7534 | 0.054* | |
O7W | 0.5925 (4) | −0.1146 (3) | 1.2179 (2) | 0.0450 (7) | |
H7A | 0.5077 | −0.1567 | 1.2609 | 0.068* | |
H7B | 0.6092 | −0.0632 | 1.2471 | 0.068* | |
O8W | 0.6677 (4) | −0.3664 (2) | 1.18827 (19) | 0.0334 (5) | |
H8A | 0.6994 | −0.4246 | 1.2439 | 0.050* | |
H8B | 0.7241 | −0.3993 | 1.1389 | 0.050* | |
O9W | 0.9205 (5) | −0.3172 (3) | 1.3127 (2) | 0.0508 (7) | |
H9A | 0.8392 | −0.3465 | 1.3651 | 0.076* | |
H9B | 1.0280 | −0.3705 | 1.3114 | 0.076* | |
O10W | 1.0768 (4) | −0.3539 (3) | 1.1004 (2) | 0.0399 (6) | |
H10A | 1.0713 | −0.3919 | 1.0576 | 0.060* | |
H10B | 1.1789 | −0.3893 | 1.1285 | 0.060* | |
O11W | 1.0123 (5) | −0.1048 (3) | 1.1442 (2) | 0.0496 (8) | |
H11A | 1.0628 | −0.1281 | 1.1997 | 0.074* | |
H11B | 0.9395 | −0.0292 | 1.1392 | 0.074* | |
O12W | 0.7652 (4) | −0.1549 (2) | 1.01018 (18) | 0.0327 (5) | |
H12A | 0.7790 | −0.2092 | 0.9766 | 0.049* | |
H12B | 0.8172 | −0.0931 | 0.9702 | 0.049* | |
O13W | −0.0153 (4) | 0.4100 (2) | 0.6226 (2) | 0.0352 (6) | |
H13A | 0.0081 | 0.4151 | 0.6794 | 0.053* | |
H13B | −0.0582 | 0.3411 | 0.6377 | 0.053* | |
O14W | 1.5912 (6) | −0.1901 (3) | 0.5556 (2) | 0.0608 (9) | |
H14A | 1.4965 | −0.1913 | 0.6062 | 0.091* | |
H14B | 1.5590 | −0.1303 | 0.5022 | 0.091* | |
O15W | 1.6115 (4) | 0.0755 (2) | 0.6342 (2) | 0.0371 (6) | |
H15A | 1.6390 | 0.1426 | 0.6361 | 0.056* | |
H15B | 1.5541 | 0.0906 | 0.5830 | 0.056* | |
O16W | 0.3399 (5) | −0.0597 (4) | 1.0130 (3) | 0.0642 (9) | |
H16A | 0.3490 | −0.1384 | 1.0455 | 0.096* | |
H16B | 0.3618 | −0.0500 | 0.9470 | 0.096* | |
O17W | 0.9701 (5) | −0.3302 (3) | 0.6995 (3) | 0.0577 (8) | |
H17A | 1.0121 | −0.3888 | 0.7511 | 0.087* | |
H17B | 1.0556 | −0.3267 | 0.6449 | 0.087* | |
O18W | 1.2910 (5) | −0.4540 (3) | 1.2606 (3) | 0.0584 (8) | |
H18A | 1.3785 | −0.4062 | 1.2377 | 0.088* | |
H18B | 1.3035 | −0.4956 | 1.3247 | 0.088* | |
O19W | 0.7759 (4) | 0.6085 (3) | 0.9927 (2) | 0.0436 (6) | |
H19A | 0.6812 | 0.6080 | 0.9664 | 0.065* | |
H19B | 0.8822 | 0.5733 | 0.9621 | 0.065* | |
C1 | 0.9180 (4) | 0.2574 (3) | 0.3402 (2) | 0.0189 (6) | |
C2 | 0.9824 (4) | 0.1244 (3) | 0.3748 (2) | 0.0223 (6) | |
H2 | 0.9591 | 0.0799 | 0.4454 | 0.027* | |
C3 | 1.0815 (5) | 0.0614 (3) | 0.3009 (2) | 0.0213 (6) | |
C4 | 1.1186 (4) | 0.1252 (3) | 0.1949 (2) | 0.0221 (6) | |
H4 | 1.1890 | 0.0809 | 0.1468 | 0.026* | |
C5 | 1.0486 (4) | 0.2556 (3) | 0.1624 (2) | 0.0213 (6) | |
C6 | 0.9513 (5) | 0.3224 (3) | 0.2356 (2) | 0.0232 (6) | |
H6 | 0.9090 | 0.4108 | 0.2136 | 0.028* | |
C7 | 0.8031 (4) | 0.3279 (3) | 0.4184 (2) | 0.0201 (6) | |
C8 | 1.1374 (5) | −0.1446 (3) | 0.4299 (2) | 0.0280 (7) | |
H81 | 1.0049 | −0.1570 | 0.4575 | 0.034* | |
H82 | 1.1717 | −0.1008 | 0.4713 | 0.034* | |
C9 | 1.2758 (5) | −0.2724 (3) | 0.4360 (3) | 0.0287 (7) | |
C10 | 1.1395 (5) | 0.2647 (3) | −0.0181 (2) | 0.0228 (6) | |
H101 | 1.0651 | 0.2002 | −0.0075 | 0.027* | |
H102 | 1.2750 | 0.2226 | −0.0152 | 0.027* | |
C11 | 1.1210 (5) | 0.3627 (3) | −0.1237 (2) | 0.0255 (6) | |
C12 | 0.7946 (4) | 0.1633 (3) | 0.8330 (2) | 0.0205 (6) | |
C13 | 0.6929 (4) | 0.2321 (3) | 0.9140 (2) | 0.0192 (6) | |
C14 | 0.6166 (4) | 0.3631 (3) | 0.8811 (2) | 0.0204 (6) | |
H14 | 0.6261 | 0.4068 | 0.8101 | 0.024* | |
C15 | 0.5266 (5) | 0.4270 (3) | 0.9558 (2) | 0.0203 (6) | |
C16 | 0.5108 (5) | 0.3619 (3) | 1.0628 (2) | 0.0216 (6) | |
H16 | 0.4486 | 0.4055 | 1.1124 | 0.026* | |
C17 | 0.5881 (4) | 0.2331 (3) | 1.0936 (2) | 0.0215 (6) | |
C18 | 0.6809 (4) | 0.1668 (3) | 1.0196 (2) | 0.0214 (6) | |
H18 | 0.7342 | 0.0797 | 1.0410 | 0.026* | |
C19 | 0.4421 (5) | 0.6258 (3) | 0.8262 (2) | 0.0255 (6) | |
H191 | 0.3949 | 0.5789 | 0.7924 | 0.031* | |
H192 | 0.5716 | 0.6377 | 0.7898 | 0.031* | |
C20 | 0.3055 (5) | 0.7552 (3) | 0.8218 (3) | 0.0257 (7) | |
C21 | 0.4896 (5) | 0.2183 (3) | 1.2755 (2) | 0.0230 (6) | |
H211 | 0.3569 | 0.2610 | 1.2651 | 0.028* | |
H212 | 0.5591 | 0.2818 | 1.2740 | 0.028* | |
C22 | 0.4887 (5) | 0.1164 (3) | 1.3797 (2) | 0.0262 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.02845 (19) | 0.02098 (16) | 0.01952 (17) | 0.00165 (13) | 0.00168 (14) | −0.00723 (13) |
Zn2 | 0.02831 (19) | 0.02057 (16) | 0.02017 (17) | 0.00396 (13) | 0.00093 (14) | −0.00687 (13) |
Zn3 | 0.0371 (2) | 0.02793 (17) | 0.02684 (18) | −0.01000 (14) | 0.00251 (14) | −0.00877 (13) |
O1 | 0.0334 (13) | 0.0195 (10) | 0.0208 (11) | 0.0062 (9) | −0.0004 (9) | −0.0062 (9) |
O2 | 0.0397 (14) | 0.0252 (11) | 0.0163 (11) | 0.0034 (9) | −0.0037 (10) | −0.0065 (9) |
O3 | 0.0503 (15) | 0.0132 (10) | 0.0197 (11) | 0.0030 (9) | −0.0022 (10) | −0.0047 (8) |
O4 | 0.0476 (16) | 0.0192 (11) | 0.0351 (15) | 0.0032 (10) | −0.0090 (12) | 0.0045 (10) |
O5 | 0.0424 (15) | 0.0254 (12) | 0.0460 (16) | 0.0034 (11) | 0.0103 (12) | −0.0114 (11) |
O6 | 0.0452 (14) | 0.0215 (10) | 0.0134 (10) | 0.0004 (9) | 0.0024 (9) | −0.0036 (8) |
O7 | 0.0444 (15) | 0.0360 (13) | 0.0164 (11) | −0.0086 (11) | −0.0006 (10) | −0.0066 (10) |
O8 | 0.084 (2) | 0.0280 (14) | 0.0199 (13) | −0.0001 (13) | −0.0008 (13) | −0.0032 (10) |
O9 | 0.0327 (12) | 0.0171 (10) | 0.0193 (11) | 0.0057 (9) | 0.0029 (9) | −0.0018 (8) |
O10 | 0.0385 (14) | 0.0295 (12) | 0.0164 (11) | 0.0041 (10) | −0.0020 (9) | −0.0077 (9) |
O11 | 0.0410 (14) | 0.0171 (10) | 0.0186 (10) | 0.0053 (9) | −0.0065 (9) | −0.0050 (8) |
O12 | 0.0373 (14) | 0.0198 (11) | 0.0272 (13) | 0.0067 (9) | −0.0037 (11) | −0.0023 (9) |
O13 | 0.0489 (16) | 0.0269 (12) | 0.0340 (14) | 0.0117 (11) | 0.0027 (12) | −0.0086 (11) |
O14 | 0.0470 (14) | 0.0187 (9) | 0.0111 (10) | 0.0038 (9) | 0.0006 (9) | −0.0017 (8) |
O15 | 0.0392 (14) | 0.0345 (12) | 0.0169 (11) | −0.0066 (10) | 0.0007 (9) | −0.0077 (9) |
O16 | 0.093 (2) | 0.0216 (12) | 0.0236 (13) | −0.0081 (13) | −0.0045 (14) | 0.0007 (10) |
O1W | 0.0258 (13) | 0.0400 (14) | 0.0219 (12) | 0.0024 (10) | 0.0001 (10) | 0.0027 (10) |
O2W | 0.0360 (14) | 0.0248 (12) | 0.0333 (14) | −0.0025 (10) | −0.0044 (11) | −0.0074 (10) |
O3W | 0.0371 (15) | 0.0339 (13) | 0.0348 (14) | −0.0057 (10) | −0.0012 (11) | −0.0141 (11) |
O4W | 0.0324 (14) | 0.0428 (15) | 0.0239 (13) | 0.0048 (11) | −0.0001 (10) | 0.0074 (11) |
O5W | 0.0414 (17) | 0.0362 (15) | 0.060 (2) | −0.0015 (12) | −0.0167 (14) | −0.0154 (13) |
O6W | 0.0339 (14) | 0.0367 (13) | 0.0378 (14) | −0.0052 (10) | 0.0033 (11) | −0.0196 (11) |
O7W | 0.0497 (17) | 0.0349 (14) | 0.0484 (17) | −0.0135 (12) | 0.0128 (13) | −0.0196 (12) |
O8W | 0.0423 (14) | 0.0256 (12) | 0.0296 (13) | −0.0075 (10) | −0.0002 (11) | −0.0078 (10) |
O9W | 0.0516 (18) | 0.0645 (19) | 0.0272 (14) | −0.0151 (14) | 0.0012 (12) | −0.0038 (13) |
O10W | 0.0406 (15) | 0.0420 (15) | 0.0324 (14) | −0.0018 (11) | −0.0030 (11) | −0.0117 (11) |
O11W | 0.063 (2) | 0.0506 (17) | 0.0454 (17) | −0.0336 (15) | 0.0003 (14) | −0.0165 (14) |
O12W | 0.0400 (14) | 0.0274 (11) | 0.0269 (12) | −0.0050 (9) | 0.0011 (10) | −0.0088 (9) |
O13W | 0.0367 (14) | 0.0407 (14) | 0.0301 (13) | −0.0129 (11) | −0.0093 (11) | −0.0060 (11) |
O14W | 0.101 (3) | 0.0296 (14) | 0.0300 (15) | 0.0064 (15) | 0.0015 (16) | −0.0034 (12) |
O15W | 0.0386 (15) | 0.0384 (14) | 0.0353 (14) | −0.0088 (11) | −0.0077 (11) | −0.0098 (11) |
O16W | 0.055 (2) | 0.086 (2) | 0.0464 (18) | −0.0137 (18) | −0.0028 (15) | −0.0156 (17) |
O17W | 0.082 (2) | 0.0383 (16) | 0.0396 (17) | 0.0001 (15) | −0.0097 (16) | −0.0034 (13) |
O18W | 0.058 (2) | 0.064 (2) | 0.0541 (19) | −0.0144 (15) | −0.0220 (15) | −0.0067 (15) |
O19W | 0.0484 (16) | 0.0448 (15) | 0.0449 (16) | −0.0082 (12) | −0.0049 (12) | −0.0251 (12) |
C1 | 0.0202 (15) | 0.0184 (13) | 0.0162 (13) | 0.0018 (10) | −0.0030 (11) | −0.0068 (11) |
C2 | 0.0277 (16) | 0.0172 (13) | 0.0181 (14) | 0.0000 (11) | −0.0027 (12) | −0.0041 (11) |
C3 | 0.0257 (16) | 0.0150 (13) | 0.0196 (14) | −0.0007 (11) | −0.0042 (12) | −0.0026 (11) |
C4 | 0.0246 (16) | 0.0215 (14) | 0.0179 (14) | 0.0005 (11) | −0.0008 (12) | −0.0086 (11) |
C5 | 0.0248 (16) | 0.0202 (13) | 0.0156 (13) | −0.0018 (11) | −0.0046 (11) | −0.0021 (10) |
C6 | 0.0313 (17) | 0.0156 (12) | 0.0196 (14) | −0.0010 (11) | −0.0039 (12) | −0.0039 (11) |
C7 | 0.0235 (15) | 0.0155 (12) | 0.0166 (14) | 0.0007 (11) | 0.0017 (11) | −0.0058 (11) |
C8 | 0.0371 (19) | 0.0176 (14) | 0.0206 (15) | 0.0016 (12) | −0.0016 (13) | −0.0019 (12) |
C9 | 0.0315 (18) | 0.0187 (15) | 0.0320 (19) | −0.0011 (12) | −0.0038 (15) | −0.0061 (13) |
C10 | 0.0281 (16) | 0.0219 (14) | 0.0155 (14) | −0.0012 (11) | −0.0019 (11) | −0.0057 (11) |
C11 | 0.0295 (17) | 0.0266 (15) | 0.0168 (14) | −0.0059 (12) | 0.0011 (12) | −0.0046 (12) |
C12 | 0.0221 (15) | 0.0179 (13) | 0.0166 (14) | −0.0035 (11) | 0.0014 (11) | −0.0022 (11) |
C13 | 0.0197 (15) | 0.0183 (13) | 0.0160 (13) | 0.0000 (10) | −0.0013 (11) | −0.0045 (11) |
C14 | 0.0242 (15) | 0.0179 (13) | 0.0142 (13) | −0.0010 (11) | −0.0033 (11) | −0.0009 (10) |
C15 | 0.0249 (15) | 0.0146 (13) | 0.0198 (14) | −0.0003 (11) | −0.0043 (11) | −0.0052 (11) |
C16 | 0.0279 (16) | 0.0177 (13) | 0.0176 (13) | −0.0003 (11) | −0.0027 (11) | −0.0071 (11) |
C17 | 0.0235 (15) | 0.0213 (14) | 0.0166 (13) | −0.0021 (11) | −0.0024 (11) | −0.0036 (11) |
C18 | 0.0221 (15) | 0.0167 (13) | 0.0192 (14) | 0.0041 (11) | −0.0022 (11) | −0.0041 (11) |
C19 | 0.0325 (18) | 0.0150 (13) | 0.0209 (15) | 0.0051 (11) | −0.0050 (13) | −0.0019 (11) |
C20 | 0.0322 (18) | 0.0155 (13) | 0.0264 (17) | −0.0011 (12) | −0.0060 (14) | −0.0042 (12) |
C21 | 0.0272 (16) | 0.0222 (14) | 0.0171 (14) | −0.0011 (11) | −0.0001 (12) | −0.0079 (11) |
C22 | 0.0289 (17) | 0.0281 (16) | 0.0182 (15) | −0.0058 (13) | −0.0031 (12) | −0.0025 (12) |
Zn1—O1W | 2.022 (2) | O9W—H9A | 0.85 |
Zn1—O1 | 2.028 (2) | O9W—H9B | 0.85 |
Zn1—O4i | 2.063 (3) | O10W—H10A | 0.85 |
Zn1—O2W | 2.099 (3) | O10W—H10B | 0.85 |
Zn1—O3W | 2.176 (3) | O11W—H11A | 0.85 |
Zn2—O9 | 2.006 (2) | O11W—H11B | 0.87 |
Zn2—O12ii | 2.030 (2) | O12W—H12A | 0.85 |
Zn2—O4W | 2.034 (2) | O12W—H12B | 0.85 |
Zn2—O5W | 2.075 (3) | O13W—H13A | 0.86 |
Zn2—O6W | 2.174 (3) | O13W—H13B | 0.86 |
Zn3—O11W | 2.042 (3) | O14W—H14A | 0.85 |
Zn3—O7W | 2.050 (3) | O14W—H14B | 0.85 |
Zn3—O10W | 2.110 (3) | O15W—H15A | 0.84 |
Zn3—O9W | 2.115 (3) | O15W—H15B | 0.84 |
Zn3—O12W | 2.116 (2) | O16W—H16A | 0.85 |
Zn3—O8W | 2.118 (2) | O16W—H16B | 0.86 |
O1—C7 | 1.274 (4) | O17W—H17A | 0.85 |
O2—C7 | 1.249 (4) | O17W—H17B | 0.85 |
O3—C3 | 1.392 (3) | O18W—H18A | 0.87 |
O3—C8 | 1.414 (4) | O18W—H18B | 0.86 |
O4—C9 | 1.268 (4) | O19W—H19A | 0.85 |
O4—Zn1ii | 2.063 (3) | O19W—H19B | 0.85 |
O5—C9 | 1.218 (4) | C1—C6 | 1.375 (4) |
O6—C5 | 1.361 (4) | C1—C2 | 1.401 (4) |
O6—C10 | 1.418 (3) | C1—C7 | 1.503 (4) |
O7—C11 | 1.283 (4) | C2—C3 | 1.380 (4) |
O8—C11 | 1.225 (4) | C2—H2 | 0.9300 |
O9—C12 | 1.275 (4) | C3—C4 | 1.390 (4) |
O10—C12 | 1.237 (4) | C4—C5 | 1.380 (4) |
O11—C15 | 1.371 (3) | C4—H4 | 0.9300 |
O11—C19 | 1.429 (4) | C5—C6 | 1.396 (4) |
O12—C20 | 1.274 (4) | C6—H6 | 0.9300 |
O12—Zn2i | 2.030 (2) | C8—C9 | 1.510 (4) |
O13—C20 | 1.224 (4) | C8—H81 | 0.9700 |
O14—C17 | 1.365 (4) | C8—H82 | 0.9700 |
O14—C21 | 1.418 (3) | C10—C11 | 1.515 (4) |
O15—C22 | 1.273 (4) | C10—H101 | 0.9700 |
O16—C22 | 1.226 (4) | C10—H102 | 0.9700 |
O1W—H1A | 0.85 | C12—C13 | 1.502 (4) |
O1W—H1B | 0.85 | C13—C18 | 1.385 (4) |
O2W—H2A | 0.85 | C13—C14 | 1.393 (4) |
O2W—H2B | 0.85 | C14—C15 | 1.383 (4) |
O3W—H3A | 0.84 | C14—H14 | 0.9300 |
O3W—H3B | 0.84 | C15—C16 | 1.400 (4) |
O4W—H4A | 0.85 | C16—C17 | 1.372 (4) |
O4W—H4B | 0.85 | C16—H16 | 0.9300 |
O5W—H5A | 0.85 | C17—C18 | 1.395 (4) |
O5W—H5B | 0.86 | C18—H18 | 0.9300 |
O6W—H6A | 0.84 | C19—C20 | 1.521 (4) |
O6W—H6B | 0.84 | C19—H191 | 0.9700 |
O7W—H7A | 0.87 | C19—H192 | 0.9700 |
O7W—H7B | 0.85 | C21—C22 | 1.512 (4) |
O8W—H8A | 0.86 | C21—H211 | 0.9700 |
O8W—H8B | 0.85 | C21—H212 | 0.9700 |
O1W—Zn1—O1 | 122.32 (9) | H16A—O16W—H16B | 109.5 |
O1W—Zn1—O4i | 95.06 (10) | H17A—O17W—H17B | 110.7 |
O1—Zn1—O4i | 141.81 (10) | H18A—O18W—H18B | 106.2 |
O1W—Zn1—O2W | 93.32 (11) | H19A—O19W—H19B | 110.3 |
O1—Zn1—O2W | 90.19 (10) | C6—C1—C2 | 120.8 (3) |
O4i—Zn1—O2W | 95.59 (10) | C6—C1—C7 | 120.1 (3) |
O1W—Zn1—O3W | 92.18 (11) | C2—C1—C7 | 119.1 (3) |
O1—Zn1—O3W | 83.45 (10) | C3—C2—C1 | 117.9 (3) |
O4i—Zn1—O3W | 87.95 (11) | C3—C2—H2 | 121.0 |
O2W—Zn1—O3W | 173.18 (10) | C1—C2—H2 | 121.0 |
O9—Zn2—O12ii | 143.70 (9) | C2—C3—C4 | 122.3 (3) |
O9—Zn2—O4W | 118.87 (10) | C2—C3—O3 | 124.1 (3) |
O12ii—Zn2—O4W | 96.70 (10) | C4—C3—O3 | 113.6 (2) |
O9—Zn2—O5W | 90.34 (11) | C5—C4—C3 | 118.6 (3) |
O12ii—Zn2—O5W | 93.23 (11) | C5—C4—H4 | 120.7 |
O4W—Zn2—O5W | 95.78 (12) | C3—C4—H4 | 120.7 |
O9—Zn2—O6W | 83.78 (9) | O6—C5—C4 | 124.6 (3) |
O12ii—Zn2—O6W | 87.55 (10) | O6—C5—C6 | 115.0 (2) |
O4W—Zn2—O6W | 93.03 (12) | C4—C5—C6 | 120.3 (3) |
O5W—Zn2—O6W | 171.00 (12) | C1—C6—C5 | 120.0 (3) |
O11W—Zn3—O7W | 93.29 (12) | C1—C6—H6 | 120.0 |
O11W—Zn3—O10W | 91.01 (12) | C5—C6—H6 | 120.0 |
O7W—Zn3—O10W | 175.05 (13) | O2—C7—O1 | 122.6 (3) |
O11W—Zn3—O9W | 85.82 (13) | O2—C7—C1 | 119.6 (3) |
O7W—Zn3—O9W | 92.96 (13) | O1—C7—C1 | 117.8 (3) |
O10W—Zn3—O9W | 89.80 (11) | O3—C8—C9 | 108.5 (3) |
O11W—Zn3—O12W | 96.39 (11) | O3—C8—H81 | 110.0 |
O7W—Zn3—O12W | 90.34 (11) | C9—C8—H81 | 110.0 |
O10W—Zn3—O12W | 86.74 (10) | O3—C8—H82 | 110.0 |
O9W—Zn3—O12W | 175.92 (12) | C9—C8—H82 | 110.0 |
O11W—Zn3—O8W | 176.81 (13) | H81—C8—H82 | 108.4 |
O7W—Zn3—O8W | 87.98 (10) | O5—C9—O4 | 121.4 (3) |
O10W—Zn3—O8W | 87.86 (10) | O5—C9—C8 | 122.0 (3) |
O9W—Zn3—O8W | 91.18 (11) | O4—C9—C8 | 116.6 (3) |
O12W—Zn3—O8W | 86.53 (10) | O6—C10—C11 | 108.4 (2) |
C7—O1—Zn1 | 113.75 (19) | O6—C10—H101 | 110.0 |
C3—O3—C8 | 118.9 (2) | C11—C10—H101 | 110.0 |
C9—O4—Zn1ii | 102.3 (2) | O6—C10—H102 | 110.0 |
C5—O6—C10 | 117.7 (2) | C11—C10—H102 | 110.0 |
C12—O9—Zn2 | 116.53 (19) | H101—C10—H102 | 108.4 |
C15—O11—C19 | 117.6 (2) | O8—C11—O7 | 125.1 (3) |
C20—O12—Zn2i | 102.0 (2) | O8—C11—C10 | 120.5 (3) |
C17—O14—C21 | 118.0 (2) | O7—C11—C10 | 114.4 (3) |
Zn1—O1W—H1A | 122.6 | O10—C12—O9 | 122.7 (3) |
Zn1—O1W—H1B | 125.9 | O10—C12—C13 | 120.7 (3) |
H1A—O1W—H1B | 108.2 | O9—C12—C13 | 116.5 (3) |
Zn1—O2W—H2A | 115.8 | C18—C13—C14 | 120.8 (3) |
Zn1—O2W—H2B | 120.4 | C18—C13—C12 | 120.3 (2) |
H2A—O2W—H2B | 109.8 | C14—C13—C12 | 118.8 (3) |
Zn1—O3W—H3A | 104.6 | C15—C14—C13 | 118.8 (3) |
Zn1—O3W—H3B | 123.5 | C15—C14—H14 | 120.6 |
H3A—O3W—H3B | 112.1 | C13—C14—H14 | 120.6 |
Zn2—O4W—H4A | 120.5 | O11—C15—C14 | 124.3 (3) |
Zn2—O4W—H4B | 129.4 | O11—C15—C16 | 114.6 (2) |
H4A—O4W—H4B | 110.1 | C14—C15—C16 | 121.0 (3) |
Zn2—O5W—H5A | 113.7 | C17—C16—C15 | 119.3 (3) |
Zn2—O5W—H5B | 118.3 | C17—C16—H16 | 120.3 |
H5A—O5W—H5B | 109.0 | C15—C16—H16 | 120.3 |
Zn2—O6W—H6A | 123.4 | O14—C17—C16 | 125.0 (3) |
Zn2—O6W—H6B | 111.8 | O14—C17—C18 | 114.3 (3) |
H6A—O6W—H6B | 111.5 | C16—C17—C18 | 120.7 (3) |
Zn3—O7W—H7A | 113.4 | C13—C18—C17 | 119.3 (3) |
Zn3—O7W—H7B | 116.6 | C13—C18—H18 | 120.3 |
H7A—O7W—H7B | 107.0 | C17—C18—H18 | 120.3 |
Zn3—O8W—H8A | 104.7 | O11—C19—C20 | 108.5 (2) |
Zn3—O8W—H8B | 100.3 | O11—C19—H191 | 110.0 |
H8A—O8W—H8B | 104.5 | C20—C19—H191 | 110.0 |
Zn3—O9W—H9A | 121.0 | O11—C19—H192 | 110.0 |
Zn3—O9W—H9B | 112.6 | C20—C19—H192 | 110.0 |
H9A—O9W—H9B | 110.3 | H191—C19—H192 | 108.4 |
Zn3—O10W—H10A | 124.6 | O13—C20—O12 | 123.3 (3) |
Zn3—O10W—H10B | 123.1 | O13—C20—C19 | 122.1 (3) |
H10A—O10W—H10B | 109.9 | O12—C20—C19 | 114.5 (3) |
Zn3—O11W—H11A | 107.3 | O14—C21—C22 | 108.5 (2) |
Zn3—O11W—H11B | 108.5 | O14—C21—H211 | 110.0 |
H11A—O11W—H11B | 108.0 | C22—C21—H211 | 110.0 |
Zn3—O12W—H12A | 116.3 | O14—C21—H212 | 110.0 |
Zn3—O12W—H12B | 115.6 | C22—C21—H212 | 110.0 |
H12A—O12W—H12B | 108.5 | H211—C21—H212 | 108.4 |
H13A—O13W—H13B | 107.3 | O16—C22—O15 | 125.6 (3) |
H14A—O14W—H14B | 109.8 | O16—C22—C21 | 119.3 (3) |
H15A—O15W—H15B | 110.8 | O15—C22—C21 | 115.2 (3) |
O1W—Zn1—O1—C7 | −6.0 (3) | O3—C8—C9—O4 | −170.1 (3) |
O4i—Zn1—O1—C7 | −172.6 (2) | C5—O6—C10—C11 | 172.2 (3) |
O2W—Zn1—O1—C7 | 88.0 (2) | O6—C10—C11—O8 | 2.4 (4) |
O3W—Zn1—O1—C7 | −94.4 (2) | O6—C10—C11—O7 | −177.9 (3) |
O12ii—Zn2—O9—C12 | 173.6 (2) | Zn2—O9—C12—O10 | 13.3 (4) |
O4W—Zn2—O9—C12 | 6.3 (3) | Zn2—O9—C12—C13 | −164.87 (19) |
O5W—Zn2—O9—C12 | −90.5 (2) | O10—C12—C13—C18 | 166.3 (3) |
O6W—Zn2—O9—C12 | 96.3 (2) | O9—C12—C13—C18 | −15.5 (4) |
C6—C1—C2—C3 | 0.7 (5) | O10—C12—C13—C14 | −15.7 (4) |
C7—C1—C2—C3 | 177.7 (3) | O9—C12—C13—C14 | 162.5 (3) |
C1—C2—C3—C4 | 0.0 (5) | C18—C13—C14—C15 | −0.7 (5) |
C1—C2—C3—O3 | −178.9 (3) | C12—C13—C14—C15 | −178.7 (3) |
C8—O3—C3—C2 | −6.6 (5) | C19—O11—C15—C14 | 7.4 (5) |
C8—O3—C3—C4 | 174.4 (3) | C19—O11—C15—C16 | −173.6 (3) |
C2—C3—C4—C5 | −1.9 (5) | C13—C14—C15—O11 | 178.7 (3) |
O3—C3—C4—C5 | 177.1 (3) | C13—C14—C15—C16 | −0.3 (5) |
C10—O6—C5—C4 | 9.0 (5) | O11—C15—C16—C17 | −178.3 (3) |
C10—O6—C5—C6 | −171.2 (3) | C14—C15—C16—C17 | 0.8 (5) |
C3—C4—C5—O6 | −177.1 (3) | C21—O14—C17—C16 | 0.4 (5) |
C3—C4—C5—C6 | 3.1 (5) | C21—O14—C17—C18 | −179.5 (3) |
C2—C1—C6—C5 | 0.6 (5) | C15—C16—C17—O14 | 179.8 (3) |
C7—C1—C6—C5 | −176.4 (3) | C15—C16—C17—C18 | −0.3 (5) |
O6—C5—C6—C1 | 177.7 (3) | C14—C13—C18—C17 | 1.2 (5) |
C4—C5—C6—C1 | −2.5 (5) | C12—C13—C18—C17 | 179.1 (3) |
Zn1—O1—C7—O2 | −11.9 (4) | O14—C17—C18—C13 | 179.2 (3) |
Zn1—O1—C7—C1 | 167.1 (2) | C16—C17—C18—C13 | −0.7 (5) |
C6—C1—C7—O2 | −159.5 (3) | C15—O11—C19—C20 | 165.0 (3) |
C2—C1—C7—O2 | 23.4 (4) | Zn2i—O12—C20—O13 | −5.1 (4) |
C6—C1—C7—O1 | 21.5 (4) | Zn2i—O12—C20—C19 | 172.5 (2) |
C2—C1—C7—O1 | −155.5 (3) | O11—C19—C20—O13 | −15.8 (4) |
C3—O3—C8—C9 | −162.0 (3) | O11—C19—C20—O12 | 166.5 (3) |
Zn1ii—O4—C9—O5 | 5.4 (4) | C17—O14—C21—C22 | 175.8 (3) |
Zn1ii—O4—C9—C8 | −171.9 (2) | O14—C21—C22—O16 | −8.7 (4) |
O3—C8—C9—O5 | 12.7 (5) | O14—C21—C22—O15 | 171.7 (3) |
Symmetry codes: (i) x−1, y+1, z; (ii) x+1, y−1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O10 | 0.85 | 1.90 | 2.742 (3) | 170 |
O1W—H1B···O7iii | 0.85 | 1.89 | 2.711 (3) | 162 |
O2W—H2A···O13Wiv | 0.85 | 1.94 | 2.769 (4) | 165 |
O2W—H2B···O14Wi | 0.85 | 1.74 | 2.591 (4) | 173 |
O3W—H3A···O13W | 0.84 | 1.91 | 2.747 (4) | 176 |
O3W—H3B···O15v | 0.84 | 1.89 | 2.722 (3) | 171 |
O4W—H4A···O15vi | 0.85 | 1.91 | 2.726 (3) | 161 |
O4W—H4B···O2 | 0.85 | 1.95 | 2.765 (3) | 163 |
O5W—H5A···O17W | 0.85 | 1.84 | 2.651 (4) | 159 |
O5W—H5B···O15Wvii | 0.86 | 1.93 | 2.756 (4) | 163 |
O6W—H6A···O7viii | 0.84 | 1.95 | 2.767 (4) | 164 |
O6W—H6B···O15W | 0.84 | 1.92 | 2.737 (4) | 162 |
O7W—H7A···O5iii | 0.87 | 1.90 | 2.726 (4) | 161 |
O7W—H7B···O16 | 0.85 | 2.12 | 2.868 (4) | 147 |
O8W—H8A···O1ix | 0.86 | 2.06 | 2.893 (3) | 163 |
O8W—H8B···O19Wx | 0.85 | 1.93 | 2.694 (4) | 151 |
O9W—H9A···O2Wix | 0.85 | 2.01 | 2.825 (4) | 162 |
O9W—H9B···O18W | 0.85 | 1.96 | 2.768 (5) | 161 |
O10W—H10B···O18W | 0.85 | 1.99 | 2.739 (4) | 146 |
O11W—H11A···O3viii | 0.85 | 2.27 | 3.029 (4) | 148 |
O11W—H11A···O3viii | 0.85 | 2.27 | 3.029 (4) | 148 |
O12W—H12A···O19Wx | 0.85 | 2.00 | 2.740 (3) | 144 |
O12W—H12B···O9 | 0.85 | 1.95 | 2.788 (3) | 171 |
O13W—H13A···O7iii | 0.86 | 2.09 | 2.814 (3) | 142 |
O13W—H13B···O10vii | 0.86 | 2.07 | 2.849 (3) | 150 |
O14W—H14A···O12ii | 0.85 | 1.96 | 2.782 (4) | 164 |
O14W—H14B···O16vi | 0.85 | 1.84 | 2.678 (4) | 168 |
O15W—H15A···O2iv | 0.84 | 2.30 | 2.914 (3) | 131 |
O15W—H15B···O15vi | 0.84 | 1.93 | 2.759 (4) | 169 |
O16W—H16B···O6Wvii | 0.86 | 2.17 | 2.937 (5) | 149 |
O17W—H17A···O8ix | 0.85 | 1.86 | 2.693 (4) | 170 |
O17W—H17B···O4 | 0.85 | 2.01 | 2.845 (4) | 168 |
O18W—H18A···O8Wiv | 0.87 | 2.15 | 2.975 (4) | 156 |
O18W—H18B···O3Wxi | 0.86 | 1.91 | 2.769 (4) | 173 |
O19W—H19A···O11 | 0.85 | 2.10 | 2.915 (4) | 164 |
O19W—H19B···O8viii | 0.85 | 1.95 | 2.759 (4) | 159 |
Symmetry codes: (i) x−1, y+1, z; (ii) x+1, y−1, z; (iii) x−1, y, z+1; (iv) x+1, y, z; (v) x, y, z−1; (vi) x+1, y, z−1; (vii) x−1, y, z; (viii) x, y, z+1; (ix) x, y−1, z+1; (x) x, y−1, z; (xi) x+1, y−1, z+1. |
Experimental details
Crystal data | |
Chemical formula | [Zn(H2O)6][Zn(C11H7O8)(H2O)3]2·7H2O |
Mr | 1072.75 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 295 |
a, b, c (Å) | 7.2044 (1), 11.2959 (1), 13.6932 (2) |
α, β, γ (°) | 70.872 (1), 76.436 (1), 74.589 (1) |
V (Å3) | 1001.59 (2) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 1.90 |
Crystal size (mm) | 0.53 × 0.13 × 0.06 |
Data collection | |
Diffractometer | Bruker APEXII area-detector |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.796, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 14916, 7671, 7353 |
Rint | 0.016 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.030, 0.082, 1.04 |
No. of reflections | 7671 |
No. of parameters | 542 |
No. of restraints | 3 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.52, −0.61 |
Absolute structure | Flack (1983), with 3182 Friedel pairs |
Absolute structure parameter | 0.150 (6) |
Computer programs: SMART (Bruker, 2006), SAINT (Bruker, 2006), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), X-SEED (Barbour, 2001), publCIF (Westrip, 2007).
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O10 | 0.85 | 1.90 | 2.742 (3) | 170 |
O1W—H1B···O7i | 0.85 | 1.89 | 2.711 (3) | 162 |
O2W—H2A···O13Wii | 0.85 | 1.94 | 2.769 (4) | 165 |
O2W—H2B···O14Wiii | 0.85 | 1.74 | 2.591 (4) | 173 |
O3W—H3A···O13W | 0.84 | 1.91 | 2.747 (4) | 176 |
O3W—H3B···O15iv | 0.84 | 1.89 | 2.722 (3) | 171 |
O4W—H4A···O15v | 0.85 | 1.91 | 2.726 (3) | 161 |
O4W—H4B···O2 | 0.85 | 1.95 | 2.765 (3) | 163 |
O5W—H5A···O17W | 0.85 | 1.84 | 2.651 (4) | 159 |
O5W—H5B···O15Wvi | 0.86 | 1.93 | 2.756 (4) | 163 |
O6W—H6A···O7vii | 0.84 | 1.95 | 2.767 (4) | 164 |
O6W—H6B···O15W | 0.84 | 1.92 | 2.737 (4) | 162 |
O7W—H7A···O5i | 0.87 | 1.90 | 2.726 (4) | 161 |
O7W—H7B···O16 | 0.85 | 2.12 | 2.868 (4) | 147 |
O8W—H8A···O1viii | 0.86 | 2.06 | 2.893 (3) | 163 |
O8W—H8B···O19Wix | 0.85 | 1.93 | 2.694 (4) | 151 |
O9W—H9A···O2Wviii | 0.85 | 2.01 | 2.825 (4) | 162 |
O9W—H9B···O18W | 0.85 | 1.96 | 2.768 (5) | 161 |
O10W—H10B···O18W | 0.85 | 1.99 | 2.739 (4) | 146 |
O11W—H11A···O3vii | 0.85 | 2.27 | 3.029 (4) | 148 |
O11W—H11A···O3vii | 0.85 | 2.27 | 3.029 (4) | 148 |
O12W—H12A···O19Wix | 0.85 | 2.00 | 2.740 (3) | 144 |
O12W—H12B···O9 | 0.85 | 1.95 | 2.788 (3) | 171 |
O13W—H13A···O7i | 0.86 | 2.09 | 2.814 (3) | 142 |
O13W—H13B···O10vi | 0.86 | 2.07 | 2.849 (3) | 150 |
O14W—H14A···O12x | 0.85 | 1.96 | 2.782 (4) | 164 |
O14W—H14B···O16v | 0.85 | 1.84 | 2.678 (4) | 168 |
O15W—H15A···O2ii | 0.84 | 2.30 | 2.914 (3) | 131 |
O15W—H15B···O15v | 0.84 | 1.93 | 2.759 (4) | 169 |
O16W—H16B···O6Wvi | 0.86 | 2.17 | 2.937 (5) | 149 |
O17W—H17A···O8viii | 0.85 | 1.86 | 2.693 (4) | 170 |
O17W—H17B···O4 | 0.85 | 2.01 | 2.845 (4) | 168 |
O18W—H18A···O8Wii | 0.87 | 2.15 | 2.975 (4) | 156 |
O18W—H18B···O3Wxi | 0.86 | 1.91 | 2.769 (4) | 173 |
O19W—H19A···O11 | 0.85 | 2.10 | 2.915 (4) | 164 |
O19W—H19B···O8vii | 0.85 | 1.95 | 2.759 (4) | 159 |
Symmetry codes: (i) x−1, y, z+1; (ii) x+1, y, z; (iii) x−1, y+1, z; (iv) x, y, z−1; (v) x+1, y, z−1; (vi) x−1, y, z; (vii) x, y, z+1; (viii) x, y−1, z+1; (ix) x, y−1, z; (x) x+1, y−1, z; (xi) x+1, y−1, z+1. |
The reaction of zinc cations and (5-carboxy-m-phenylenedioxy)diacetate anions in water yields the salt, [Zn(H2O)6]2+ 2[Zn(C11H7O8)(H2O)3]-.7H2O. The cation has the zinc atom surrounded octahedrally by six water molecules. The anion exists as a linear, carboxylate-bridged chain as it uses the carboxy and one of the two oxyacetate arms of the trianion to connect the triaquazinc species. The zinc atom in the two independent polyanionic chains exists in trigonal-bipyramidal geometries. The cation and anions are linked by extensive hydrogen bonds into a three-dimensional network structure.