supplementary materials

Hexaaquazinc(II) bis(4-hydroxybenzenesulfonate) dihydrate
The asymmetric unit of the title hydrated molecular salt, [Zn(H2O)6](C6H5O4S)2·2H2O, contains two half-cations, two anions and two uncoordinated water molecules. Both cations are completed by crystallographic inversion symmetry, generating almost regular ZnO6 octahedra. In the crystal, the cations, anions and uncoordinated water molecules are linked by O-H
O hydrogen bonds, forming a three-dimensional network.
One millimolar quantities each of zinc dichloride and
p-hydroxylbenzenesulfonic acid were dissolved in water;
colourless prisms of (I) were isolated after a few days.
Carbon-bound H-atoms were placed in calculated positions (C—H = 0.93 Å)
and
were included in the refinement in the riding model approximation, with
Uiso(H) = 1.2Ueq(C).
The water H-atoms were located in a
difference Fourier map, and were refined with a distance restraint of O–H =
0.85±0.01 Å; their Uiso values were refined.
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalClear (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2009).
Hexaaquazinc(II) bis(4-hydroxybenzenesulfonate) dihydrate
top
Crystal data top
| [Zn(H2O)6](C6H5O4S)2·2H2O | F(000) = 1152 |
| Mr = 555.82 | Dx = 1.702 Mg m−3 |
| Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: -P 2ybc | Cell parameters from 12326 reflections |
| a = 11.7957 (5) Å | θ = 3.2–27.5° |
| b = 7.2590 (4) Å | µ = 1.40 mm−1 |
| c = 25.3992 (11) Å | T = 293 K |
| β = 94.340 (1)° | Prism, colorless |
| V = 2168.57 (18) Å3 | 0.19 × 0.19 × 0.15 mm |
| Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID IP diffractometer | 4940 independent reflections |
| Radiation source: fine-focus sealed tube | 3319 reflections with I > 2σ(I) |
| graphite | Rint = 0.040 |
| ω scan | θmax = 27.5°, θmin = 3.2° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −15→15 |
| Tmin = 0.777, Tmax = 0.817 | k = −9→9 |
| 20669 measured reflections | l = −29→32 |
Refinement top
| Refinement on F2 | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.082 | H atoms treated by a mixture of independent and constrained refinement |
| S = 1.03 | w = 1/[σ2(Fo2) + (0.0405P)2 + 0.0996P] where P = (Fo2 + 2Fc2)/3 |
| 4940 reflections | (Δ/σ)max = 0.001 |
| 355 parameters | Δρmax = 0.33 e Å−3 |
| 18 restraints | Δρmin = −0.40 e Å−3 |
Crystal data top
| [Zn(H2O)6](C6H5O4S)2·2H2O | V = 2168.57 (18) Å3 |
| Mr = 555.82 | Z = 4 |
| Monoclinic, P21/c | Mo Kα radiation |
| a = 11.7957 (5) Å | µ = 1.40 mm−1 |
| b = 7.2590 (4) Å | T = 293 K |
| c = 25.3992 (11) Å | 0.19 × 0.19 × 0.15 mm |
| β = 94.340 (1)° | |
Data collection top
Rigaku R-AXIS RAPID IP diffractometer | 4940 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 3319 reflections with I > 2σ(I) |
| Tmin = 0.777, Tmax = 0.817 | Rint = 0.040 |
| 20669 measured reflections | θmax = 27.5° |
Refinement top
| R[F2 > 2σ(F2)] = 0.030 | H atoms treated by a mixture of independent and constrained refinement |
| wR(F2) = 0.082 | Δρmax = 0.33 e Å−3 |
| S = 1.03 | Δρmin = −0.40 e Å−3 |
| 4940 reflections | Absolute structure: ? |
| 355 parameters | Flack parameter: ? |
| 18 restraints | Rogers parameter: ? |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top| | x | y | z | Uiso*/Ueq | |
| Zn1 | 0.5000 | 0.5000 | 0.5000 | 0.02424 (10) | |
| Zn2 | 0.0000 | 0.5000 | 0.5000 | 0.02415 (10) | |
| S1 | 0.60479 (4) | 0.93447 (8) | 0.365706 (19) | 0.02769 (13) | |
| S2 | 0.09496 (4) | 0.94376 (8) | 0.36609 (2) | 0.02778 (13) | |
| O1 | 0.68413 (13) | 0.8168 (2) | 0.39683 (6) | 0.0436 (4) | |
| O2 | 0.48651 (12) | 0.8933 (2) | 0.37348 (6) | 0.0367 (4) | |
| O3 | 0.63007 (14) | 1.1293 (2) | 0.37462 (6) | 0.0410 (4) | |
| O4 | 0.68090 (14) | 0.8205 (2) | 0.14198 (5) | 0.0405 (4) | |
| O5 | 0.17678 (13) | 0.8315 (2) | 0.39749 (6) | 0.0393 (4) | |
| O6 | −0.02227 (12) | 0.8971 (2) | 0.37348 (6) | 0.0385 (4) | |
| O7 | 0.11697 (13) | 1.1408 (2) | 0.37451 (5) | 0.0359 (4) | |
| O8 | 0.17676 (14) | 0.8359 (2) | 0.14229 (6) | 0.0412 (4) | |
| O1W | 0.64682 (13) | 0.6615 (2) | 0.49333 (6) | 0.0300 (3) | |
| O2W | 0.43907 (16) | 0.5631 (3) | 0.42376 (6) | 0.0425 (4) | |
| O3W | 0.41407 (15) | 0.7258 (2) | 0.52682 (7) | 0.0412 (4) | |
| O4W | 0.15569 (14) | 0.5586 (3) | 0.47077 (8) | 0.0463 (5) | |
| O5W | −0.08685 (14) | 0.5987 (2) | 0.43118 (6) | 0.0361 (4) | |
| O6W | −0.01038 (14) | 0.7610 (2) | 0.53290 (6) | 0.0349 (4) | |
| O7W | 0.64137 (15) | 0.9889 (2) | 0.54413 (7) | 0.0371 (4) | |
| O8W | 0.16394 (15) | 0.9973 (3) | 0.52453 (8) | 0.0410 (4) | |
| C1 | 0.62536 (16) | 0.8899 (3) | 0.29904 (7) | 0.0243 (4) | |
| C2 | 0.73038 (17) | 0.8248 (3) | 0.28587 (8) | 0.0290 (5) | |
| H2 | 0.7871 | 0.7971 | 0.3121 | 0.035* | |
| C3 | 0.74935 (17) | 0.8018 (3) | 0.23319 (8) | 0.0296 (5) | |
| H3 | 0.8194 | 0.7591 | 0.2239 | 0.035* | |
| C4 | 0.66492 (17) | 0.8420 (3) | 0.19444 (7) | 0.0271 (5) | |
| C5 | 0.55995 (17) | 0.9073 (3) | 0.20759 (8) | 0.0323 (5) | |
| H5 | 0.5031 | 0.9340 | 0.1813 | 0.039* | |
| C6 | 0.54101 (17) | 0.9321 (3) | 0.26028 (8) | 0.0299 (5) | |
| H6 | 0.4714 | 0.9771 | 0.2695 | 0.036* | |
| C7 | 0.11767 (16) | 0.8998 (3) | 0.29945 (8) | 0.0254 (4) | |
| C8 | 0.21941 (18) | 0.8220 (3) | 0.28634 (8) | 0.0315 (5) | |
| H8A | 0.2734 | 0.7847 | 0.3128 | 0.038* | |
| C9 | 0.23990 (18) | 0.8004 (3) | 0.23389 (8) | 0.0329 (5) | |
| H9 | 0.3080 | 0.7487 | 0.2250 | 0.039* | |
| C10 | 0.15988 (18) | 0.8550 (3) | 0.19468 (8) | 0.0283 (5) | |
| C11 | 0.05795 (17) | 0.9337 (3) | 0.20744 (8) | 0.0305 (5) | |
| H11A | 0.0040 | 0.9707 | 0.1810 | 0.037* | |
| C12 | 0.03764 (17) | 0.9561 (3) | 0.26017 (8) | 0.0283 (5) | |
| H12A | −0.0300 | 1.0092 | 0.2691 | 0.034* | |
| H4 | 0.7446 (14) | 0.769 (4) | 0.1384 (11) | 0.068 (9)* | |
| H8 | 0.2355 (15) | 0.769 (3) | 0.1402 (11) | 0.060 (9)* | |
| H11 | 0.659 (2) | 0.694 (3) | 0.4625 (5) | 0.048 (8)* | |
| H12 | 0.642 (2) | 0.762 (2) | 0.5103 (9) | 0.056 (8)* | |
| H21 | 0.459 (3) | 0.657 (3) | 0.4072 (11) | 0.084 (11)* | |
| H22 | 0.3924 (17) | 0.494 (3) | 0.4062 (9) | 0.048 (8)* | |
| H31 | 0.409 (2) | 0.761 (4) | 0.5581 (5) | 0.054 (8)* | |
| H32 | 0.393 (2) | 0.813 (3) | 0.5066 (9) | 0.065 (10)* | |
| H41 | 0.167 (2) | 0.639 (3) | 0.4480 (8) | 0.058 (8)* | |
| H42 | 0.2171 (14) | 0.511 (3) | 0.4836 (10) | 0.065 (10)* | |
| H51 | −0.063 (2) | 0.690 (3) | 0.4144 (10) | 0.073 (10)* | |
| H52 | −0.122 (2) | 0.518 (3) | 0.4119 (9) | 0.047 (8)* | |
| H61 | 0.0480 (18) | 0.831 (4) | 0.5340 (13) | 0.102 (13)* | |
| H62 | −0.037 (2) | 0.768 (4) | 0.5627 (6) | 0.072 (10)* | |
| H71 | 0.7069 (12) | 1.027 (4) | 0.5550 (10) | 0.053 (9)* | |
| H72 | 0.603 (2) | 1.004 (4) | 0.5705 (8) | 0.084 (12)* | |
| H81 | 0.205 (2) | 1.039 (4) | 0.5508 (8) | 0.059 (9)* | |
| H82 | 0.121 (3) | 1.077 (4) | 0.5089 (13) | 0.112 (15)* | |
Atomic displacement parameters (Å2) top| | U11 | U22 | U33 | U12 | U13 | U23 |
| Zn1 | 0.02731 (18) | 0.0253 (2) | 0.02019 (17) | −0.00203 (14) | 0.00222 (14) | −0.00013 (14) |
| Zn2 | 0.02819 (18) | 0.0218 (2) | 0.02263 (18) | −0.00079 (14) | 0.00322 (14) | 0.00139 (14) |
| S1 | 0.0340 (3) | 0.0312 (3) | 0.0185 (3) | −0.0047 (2) | 0.0060 (2) | 0.0007 (2) |
| S2 | 0.0349 (3) | 0.0284 (3) | 0.0206 (3) | −0.0069 (2) | 0.0056 (2) | 0.0014 (2) |
| O1 | 0.0478 (9) | 0.0573 (12) | 0.0259 (8) | 0.0082 (8) | 0.0034 (7) | 0.0106 (8) |
| O2 | 0.0347 (8) | 0.0444 (10) | 0.0323 (8) | −0.0053 (7) | 0.0119 (7) | 0.0013 (7) |
| O3 | 0.0598 (10) | 0.0359 (10) | 0.0293 (8) | −0.0147 (8) | 0.0151 (8) | −0.0076 (7) |
| O4 | 0.0484 (10) | 0.0537 (12) | 0.0198 (7) | 0.0188 (8) | 0.0061 (7) | −0.0021 (7) |
| O5 | 0.0461 (9) | 0.0444 (11) | 0.0272 (8) | −0.0023 (8) | 0.0004 (7) | 0.0092 (7) |
| O6 | 0.0368 (8) | 0.0438 (11) | 0.0362 (9) | −0.0103 (7) | 0.0122 (7) | 0.0016 (8) |
| O7 | 0.0511 (9) | 0.0290 (9) | 0.0292 (8) | −0.0110 (7) | 0.0131 (7) | −0.0067 (7) |
| O8 | 0.0520 (11) | 0.0486 (11) | 0.0235 (8) | 0.0167 (9) | 0.0068 (8) | −0.0010 (7) |
| O1W | 0.0377 (8) | 0.0267 (9) | 0.0262 (8) | −0.0057 (7) | 0.0065 (7) | 0.0017 (7) |
| O2W | 0.0637 (12) | 0.0380 (11) | 0.0237 (9) | −0.0182 (9) | −0.0102 (8) | 0.0058 (8) |
| O3W | 0.0605 (11) | 0.0352 (11) | 0.0288 (9) | 0.0136 (9) | 0.0087 (8) | −0.0025 (8) |
| O4W | 0.0312 (9) | 0.0519 (12) | 0.0574 (12) | 0.0040 (9) | 0.0129 (9) | 0.0285 (10) |
| O5W | 0.0480 (10) | 0.0315 (10) | 0.0274 (9) | −0.0078 (8) | −0.0060 (8) | 0.0057 (8) |
| O6W | 0.0509 (10) | 0.0255 (9) | 0.0297 (9) | −0.0042 (8) | 0.0112 (8) | −0.0049 (7) |
| O7W | 0.0358 (9) | 0.0393 (10) | 0.0370 (9) | −0.0047 (8) | 0.0078 (8) | −0.0056 (8) |
| O8W | 0.0379 (10) | 0.0417 (11) | 0.0431 (11) | −0.0049 (8) | 0.0017 (9) | −0.0040 (9) |
| C1 | 0.0297 (11) | 0.0248 (12) | 0.0189 (9) | −0.0033 (9) | 0.0048 (9) | 0.0011 (8) |
| C2 | 0.0312 (11) | 0.0305 (13) | 0.0247 (10) | 0.0054 (9) | −0.0023 (9) | −0.0004 (9) |
| C3 | 0.0303 (11) | 0.0314 (13) | 0.0274 (11) | 0.0086 (9) | 0.0053 (9) | −0.0025 (9) |
| C4 | 0.0372 (12) | 0.0241 (12) | 0.0202 (10) | 0.0030 (9) | 0.0037 (9) | −0.0026 (9) |
| C5 | 0.0308 (11) | 0.0413 (15) | 0.0241 (11) | 0.0051 (10) | −0.0015 (9) | −0.0007 (10) |
| C6 | 0.0260 (10) | 0.0362 (13) | 0.0278 (11) | 0.0016 (10) | 0.0045 (9) | −0.0003 (9) |
| C7 | 0.0308 (11) | 0.0221 (12) | 0.0235 (10) | −0.0046 (9) | 0.0024 (9) | −0.0016 (9) |
| C8 | 0.0347 (12) | 0.0315 (13) | 0.0277 (11) | 0.0052 (10) | −0.0019 (10) | 0.0004 (9) |
| C9 | 0.0343 (12) | 0.0332 (13) | 0.0316 (12) | 0.0089 (10) | 0.0050 (10) | −0.0027 (10) |
| C10 | 0.0381 (12) | 0.0251 (12) | 0.0221 (10) | 0.0008 (9) | 0.0057 (9) | −0.0004 (9) |
| C11 | 0.0308 (11) | 0.0332 (13) | 0.0267 (11) | 0.0052 (10) | −0.0036 (9) | 0.0004 (9) |
| C12 | 0.0273 (11) | 0.0285 (12) | 0.0296 (12) | 0.0000 (9) | 0.0046 (9) | −0.0021 (9) |
Geometric parameters (Å, °) top
| Zn1—O2W | 2.0654 (16) | O4W—H41 | 0.840 (10) |
| Zn1—O2Wi | 2.0654 (16) | O4W—H42 | 0.847 (10) |
| Zn1—O3W | 2.0692 (16) | O5W—H51 | 0.846 (10) |
| Zn1—O3Wi | 2.0692 (16) | O5W—H52 | 0.849 (10) |
| Zn1—O1Wi | 2.1087 (15) | O6W—H61 | 0.854 (10) |
| Zn1—O1W | 2.1087 (15) | O6W—H62 | 0.842 (10) |
| Zn2—O4Wii | 2.0763 (15) | O7W—H71 | 0.847 (10) |
| Zn2—O4W | 2.0763 (15) | O7W—H72 | 0.846 (10) |
| Zn2—O6W | 2.0780 (16) | O8W—H81 | 0.849 (10) |
| Zn2—O6Wii | 2.0780 (16) | O8W—H82 | 0.848 (10) |
| Zn2—O5W | 2.0849 (16) | C1—C6 | 1.380 (3) |
| Zn2—O5Wii | 2.0849 (16) | C1—C2 | 1.390 (3) |
| S1—O2 | 1.4549 (14) | C2—C3 | 1.383 (3) |
| S1—O1 | 1.4555 (17) | C2—H2 | 0.9300 |
| S1—O3 | 1.4598 (17) | C3—C4 | 1.377 (3) |
| S1—C1 | 1.7587 (19) | C3—H3 | 0.9300 |
| S2—O6 | 1.4495 (15) | C4—C5 | 1.390 (3) |
| S2—O5 | 1.4542 (16) | C5—C6 | 1.385 (3) |
| S2—O7 | 1.4666 (16) | C5—H5 | 0.9300 |
| S2—C7 | 1.763 (2) | C6—H6 | 0.9300 |
| O4—C4 | 1.369 (2) | C7—C12 | 1.382 (3) |
| O4—H4 | 0.851 (10) | C7—C8 | 1.389 (3) |
| O8—C10 | 1.367 (2) | C8—C9 | 1.381 (3) |
| O8—H8 | 0.849 (10) | C8—H8A | 0.9300 |
| O1W—H11 | 0.843 (10) | C9—C10 | 1.378 (3) |
| O1W—H12 | 0.849 (10) | C9—H9 | 0.9300 |
| O2W—H21 | 0.845 (10) | C10—C11 | 1.391 (3) |
| O2W—H22 | 0.846 (10) | C11—C12 | 1.388 (3) |
| O3W—H31 | 0.840 (10) | C11—H11A | 0.9300 |
| O3W—H32 | 0.841 (10) | C12—H12A | 0.9300 |
| | | |
| O2W—Zn1—O2Wi | 180.0 | Zn1—O3W—H31 | 128.5 (19) |
| O2W—Zn1—O3W | 89.34 (7) | Zn1—O3W—H32 | 121.7 (19) |
| O2Wi—Zn1—O3W | 90.66 (7) | H31—O3W—H32 | 108 (3) |
| O2W—Zn1—O3Wi | 90.66 (7) | Zn2—O4W—H41 | 125.1 (18) |
| O2Wi—Zn1—O3Wi | 89.34 (7) | Zn2—O4W—H42 | 122.1 (18) |
| O3W—Zn1—O3Wi | 180.0 | H41—O4W—H42 | 112 (2) |
| O2W—Zn1—O1Wi | 88.23 (6) | Zn2—O5W—H51 | 122 (2) |
| O2Wi—Zn1—O1Wi | 91.77 (6) | Zn2—O5W—H52 | 115.8 (18) |
| O3W—Zn1—O1Wi | 89.32 (7) | H51—O5W—H52 | 114 (3) |
| O3Wi—Zn1—O1Wi | 90.68 (7) | Zn2—O6W—H61 | 119 (2) |
| O2W—Zn1—O1W | 91.77 (6) | Zn2—O6W—H62 | 117 (2) |
| O2Wi—Zn1—O1W | 88.23 (6) | H61—O6W—H62 | 107 (3) |
| O3W—Zn1—O1W | 90.68 (7) | H71—O7W—H72 | 104 (3) |
| O3Wi—Zn1—O1W | 89.32 (7) | H81—O8W—H82 | 114 (3) |
| O1Wi—Zn1—O1W | 180.0 | C6—C1—C2 | 120.75 (18) |
| O4Wii—Zn2—O4W | 180.0 | C6—C1—S1 | 120.10 (15) |
| O4Wii—Zn2—O6W | 87.85 (7) | C2—C1—S1 | 118.98 (16) |
| O4W—Zn2—O6W | 92.15 (7) | C3—C2—C1 | 119.08 (19) |
| O4Wii—Zn2—O6Wii | 92.15 (7) | C3—C2—H2 | 120.5 |
| O4W—Zn2—O6Wii | 87.85 (7) | C1—C2—H2 | 120.5 |
| O6W—Zn2—O6Wii | 180.0 | C4—C3—C2 | 120.31 (18) |
| O4Wii—Zn2—O5W | 88.76 (7) | C4—C3—H3 | 119.8 |
| O4W—Zn2—O5W | 91.24 (7) | C2—C3—H3 | 119.8 |
| O6W—Zn2—O5W | 89.07 (7) | O4—C4—C3 | 121.75 (18) |
| O6Wii—Zn2—O5W | 90.93 (7) | O4—C4—C5 | 117.61 (19) |
| O4Wii—Zn2—O5Wii | 91.24 (7) | C3—C4—C5 | 120.64 (18) |
| O4W—Zn2—O5Wii | 88.76 (7) | C6—C5—C4 | 119.2 (2) |
| O6W—Zn2—O5Wii | 90.93 (7) | C6—C5—H5 | 120.4 |
| O6Wii—Zn2—O5Wii | 89.07 (7) | C4—C5—H5 | 120.4 |
| O5W—Zn2—O5Wii | 180.0 | C1—C6—C5 | 120.01 (19) |
| O2—S1—O1 | 112.93 (10) | C1—C6—H6 | 120.0 |
| O2—S1—O3 | 111.38 (10) | C5—C6—H6 | 120.0 |
| O1—S1—O3 | 111.66 (10) | C12—C7—C8 | 120.14 (19) |
| O2—S1—C1 | 107.25 (9) | C12—C7—S2 | 119.64 (15) |
| O1—S1—C1 | 106.56 (9) | C8—C7—S2 | 120.03 (16) |
| O3—S1—C1 | 106.63 (9) | C9—C8—C7 | 119.7 (2) |
| O6—S2—O5 | 113.46 (9) | C9—C8—H8A | 120.2 |
| O6—S2—O7 | 111.65 (9) | C7—C8—H8A | 120.2 |
| O5—S2—O7 | 111.33 (10) | C10—C9—C8 | 120.29 (19) |
| O6—S2—C7 | 107.33 (9) | C10—C9—H9 | 119.9 |
| O5—S2—C7 | 106.41 (9) | C8—C9—H9 | 119.9 |
| O7—S2—C7 | 106.16 (9) | O8—C10—C9 | 122.13 (18) |
| C4—O4—H4 | 109.9 (19) | O8—C10—C11 | 117.43 (19) |
| C10—O8—H8 | 107.3 (19) | C9—C10—C11 | 120.44 (18) |
| Zn1—O1W—H11 | 115.8 (17) | C10—C11—C12 | 119.2 (2) |
| Zn1—O1W—H12 | 110.2 (17) | C10—C11—H11A | 120.4 |
| H11—O1W—H12 | 105 (2) | C12—C11—H11A | 120.4 |
| Zn1—O2W—H21 | 124 (2) | C7—C12—C11 | 120.23 (19) |
| Zn1—O2W—H22 | 121.9 (19) | C7—C12—H12A | 119.9 |
| H21—O2W—H22 | 114 (3) | C11—C12—H12A | 119.9 |
| | | |
| O2—S1—C1—C6 | 37.7 (2) | O6—S2—C7—C12 | 44.6 (2) |
| O1—S1—C1—C6 | 158.94 (18) | O5—S2—C7—C12 | 166.37 (17) |
| O3—S1—C1—C6 | −81.67 (19) | O7—S2—C7—C12 | −74.94 (19) |
| O2—S1—C1—C2 | −146.98 (17) | O6—S2—C7—C8 | −140.39 (17) |
| O1—S1—C1—C2 | −25.8 (2) | O5—S2—C7—C8 | −18.6 (2) |
| O3—S1—C1—C2 | 93.60 (18) | O7—S2—C7—C8 | 100.09 (18) |
| C6—C1—C2—C3 | −0.3 (3) | C12—C7—C8—C9 | −0.3 (3) |
| S1—C1—C2—C3 | −175.53 (16) | S2—C7—C8—C9 | −175.31 (17) |
| C1—C2—C3—C4 | −0.4 (3) | C7—C8—C9—C10 | −0.2 (3) |
| C2—C3—C4—O4 | −179.9 (2) | C8—C9—C10—O8 | −179.9 (2) |
| C2—C3—C4—C5 | 0.5 (3) | C8—C9—C10—C11 | 0.4 (3) |
| O4—C4—C5—C6 | −179.5 (2) | O8—C10—C11—C12 | −179.8 (2) |
| C3—C4—C5—C6 | 0.1 (3) | C9—C10—C11—C12 | −0.1 (3) |
| C2—C1—C6—C5 | 0.9 (3) | C8—C7—C12—C11 | 0.6 (3) |
| S1—C1—C6—C5 | 176.08 (17) | S2—C7—C12—C11 | 175.62 (17) |
| C4—C5—C6—C1 | −0.8 (3) | C10—C11—C12—C7 | −0.4 (3) |
| Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, °) top
| D—H···A | D—H | H···A | D···A | D—H···A |
| O1w—H11···O1 | 0.84 (1) | 1.93 (1) | 2.763 (2) | 169 (3) |
| O1w—H12···O7w | 0.85 (1) | 1.86 (1) | 2.707 (2) | 175 (2) |
| O2w—H21···O2 | 0.85 (1) | 1.95 (1) | 2.792 (2) | 172 (3) |
| O2w—H22···O4iii | 0.85 (1) | 1.92 (1) | 2.745 (2) | 166 (3) |
| O3w—H31···O3iv | 0.84 (1) | 1.97 (1) | 2.800 (2) | 168 (3) |
| O3w—H32···O7wiv | 0.84 (1) | 1.95 (1) | 2.790 (2) | 174 (3) |
| O4w—H41···O5 | 0.84 (1) | 1.91 (1) | 2.742 (2) | 174 (3) |
| O4w—H42···O1wi | 0.85 (1) | 2.08 (1) | 2.914 (2) | 167 (3) |
| O5w—H51···O6 | 0.85 (1) | 1.91 (1) | 2.755 (2) | 175 (3) |
| O5w—H52···O8v | 0.85 (1) | 1.98 (1) | 2.819 (2) | 168 (3) |
| O6w—H61···O8w | 0.85 (1) | 1.85 (1) | 2.698 (2) | 170 (3) |
| O6w—H62···O7vi | 0.84 (1) | 2.03 (1) | 2.8401 (19) | 163 (3) |
| O4—H4···O7iii | 0.85 (1) | 1.93 (1) | 2.777 (2) | 175 (3) |
| O8—H8···O3iii | 0.85 (1) | 1.95 (1) | 2.788 (2) | 172 (3) |
| Symmetry codes: (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, −y+2, −z+1; (i) −x+1, −y+1, −z+1; (v) −x, y−1/2, −z+1/2; (vi) −x, −y+2, −z+1. |
Table 1
Selected geometric parameters (Å) top| Zn1—O2W | 2.0654 (16) | Zn2—O4W | 2.0763 (15) |
| Zn1—O3W | 2.0692 (16) | Zn2—O6W | 2.0780 (16) |
| Zn1—O1W | 2.1087 (15) | Zn2—O5W | 2.0849 (16) |
Table 2
Hydrogen-bond geometry (Å, °) top
| D—H···A | D—H | H···A | D···A | D—H···A |
| O1w—H11···O1 | 0.84 (1) | 1.93 (1) | 2.763 (2) | 169 (3) |
| O1w—H12···O7w | 0.85 (1) | 1.86 (1) | 2.707 (2) | 175 (2) |
| O2w—H21···O2 | 0.85 (1) | 1.95 (1) | 2.792 (2) | 172 (3) |
| O2w—H22···O4i | 0.85 (1) | 1.92 (1) | 2.745 (2) | 166 (3) |
| O3w—H31···O3ii | 0.84 (1) | 1.97 (1) | 2.800 (2) | 168 (3) |
| O3w—H32···O7wii | 0.84 (1) | 1.95 (1) | 2.790 (2) | 174 (3) |
| O4w—H41···O5 | 0.84 (1) | 1.91 (1) | 2.742 (2) | 174 (3) |
| O4w—H42···O1wiii | 0.85 (1) | 2.08 (1) | 2.914 (2) | 167 (3) |
| O5w—H51···O6 | 0.85 (1) | 1.91 (1) | 2.755 (2) | 175 (3) |
| O5w—H52···O8iv | 0.85 (1) | 1.98 (1) | 2.819 (2) | 168 (3) |
| O6w—H61···O8w | 0.85 (1) | 1.85 (1) | 2.698 (2) | 170 (3) |
| O6w—H62···O7v | 0.84 (1) | 2.03 (1) | 2.8401 (19) | 163 (3) |
| O4—H4···O7i | 0.85 (1) | 1.93 (1) | 2.777 (2) | 175 (3) |
| O8—H8···O3i | 0.85 (1) | 1.95 (1) | 2.788 (2) | 172 (3) |
| Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x+1, −y+2, −z+1; (iii) −x+1, −y+1, −z+1; (iv) −x, y−1/2, −z+1/2; (v) −x, −y+2, −z+1. |
We thank the Key Project of Natural Science Foundation of Heilongjiang Province
(No. ZD200903), the Scientific Fund of Remarkable Teachers of Heilongjiang
Province (No. 1054 G036), Heilongjiang University and the University of Malaya
for supporting this study.
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