Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
In the crystal structure of the title compound, [Zn2(C7H5O2)3(OH)], the two Zn atoms are bridged by the carboxyl groups of three benzoate anions. Adjacent dinuclear units are linked into a chain through the hydroxy groups to confer tetrahedral geometries on the metal atoms.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018404/sg6015sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018404/sg6015Isup2.hkl |
CCDC reference: 277777
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.007 Å
- R factor = 0.051
- wR factor = 0.129
- Data-to-parameter ratio = 18.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O7 - H7O ... ?
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.840(10) ...... 4.00 su-Rat O7 -H7O 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 3 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
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[tri-µ2-benzoato-dizinc(II)]-µ2-hydroxy] top
Crystal data top
[Zn2(C7H5O2)3(OH)] | F(000) = 2064 |
Mr = 511.08 | Dx = 1.630 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 6055 reflections |
a = 11.9182 (5) Å | θ = 2.3–26.5° |
b = 16.5293 (7) Å | µ = 2.34 mm−1 |
c = 21.1391 (9) Å | T = 298 K |
V = 4164.4 (3) Å3 | Plate, colourless |
Z = 8 | 0.30 × 0.25 × 0.04 mm |
Data collection top
Bruker APEX area-detector diffractometer | 5015 independent reflections |
Radiation source: fine-focus sealed tube | 3911 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
φ and ω scans | θmax = 28.3°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −15→15 |
Tmin = 0.540, Tmax = 0.912 | k = −22→21 |
34070 measured reflections | l = −26→27 |
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)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.129 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0586P)2 + 3.2192P] where P = (Fo2 + 2Fc2)/3 |
5015 reflections | (Δ/σ)max = 0.001 |
275 parameters | Δρmax = 0.59 e Å−3 |
1 restraint | Δρmin = −0.40 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.52193 (3) | 0.20700 (3) | 0.53727 (2) | 0.0365 (1) | |
Zn2 | 0.74500 (3) | 0.27152 (3) | 0.46421 (2) | 0.0369 (1) | |
O1 | 0.6340 (2) | 0.2079 (2) | 0.6041 (1) | 0.046 (1) | |
O2 | 0.7765 (2) | 0.2669 (2) | 0.5544 (1) | 0.042 (1) | |
O3 | 0.5538 (2) | 0.1300 (2) | 0.4704 (1) | 0.052 (1) | |
O4 | 0.7135 (2) | 0.1675 (2) | 0.4247 (1) | 0.049 (1) | |
O6 | 0.6263 (2) | 0.3436 (2) | 0.4364 (1) | 0.054 (1) | |
O5 | 0.4921 (2) | 0.3155 (2) | 0.5056 (1) | 0.047 (1) | |
O7 | 0.3775 (2) | 0.1831 (2) | 0.5712 (1) | 0.041 (1) | |
C1 | 0.7287 (3) | 0.2409 (2) | 0.6025 (2) | 0.032 (1) | |
C2 | 0.7874 (3) | 0.2518 (2) | 0.6644 (2) | 0.033 (1) | |
C3 | 0.7335 (3) | 0.2327 (2) | 0.7205 (2) | 0.044 (1) | |
C4 | 0.7853 (4) | 0.2468 (3) | 0.7773 (2) | 0.059 (1) | |
C5 | 0.8913 (4) | 0.2790 (3) | 0.7788 (2) | 0.062 (1) | |
C6 | 0.9452 (4) | 0.2980 (3) | 0.7242 (2) | 0.061 (1) | |
C7 | 0.8941 (3) | 0.2838 (2) | 0.6665 (2) | 0.048 (1) | |
C8 | 0.6289 (3) | 0.1230 (2) | 0.4293 (2) | 0.041 (1) | |
C9 | 0.6148 (3) | 0.0576 (2) | 0.3815 (2) | 0.043 (1) | |
C10 | 0.5171 (4) | 0.0130 (3) | 0.3794 (2) | 0.058 (1) | |
C11 | 0.5008 (5) | −0.0447 (3) | 0.3328 (3) | 0.079 (2) | |
C12 | 0.5827 (6) | −0.0582 (3) | 0.2890 (3) | 0.086 (2) | |
C13 | 0.6809 (6) | −0.0148 (3) | 0.2911 (3) | 0.088 (2) | |
C14 | 0.6962 (4) | 0.0437 (3) | 0.3371 (2) | 0.062 (1) | |
C15 | 0.5322 (3) | 0.3561 (2) | 0.4617 (2) | 0.041 (1) | |
C16 | 0.4641 (3) | 0.4248 (2) | 0.4368 (2) | 0.045 (1) | |
C17 | 0.3645 (3) | 0.4447 (3) | 0.4664 (2) | 0.064 (1) | |
C18 | 0.3009 (5) | 0.5075 (3) | 0.4433 (4) | 0.094 (2) | |
C19 | 0.3338 (6) | 0.5487 (3) | 0.3919 (4) | 0.104 (2) | |
C20 | 0.4318 (6) | 0.5315 (3) | 0.3623 (3) | 0.096 (2) | |
C21 | 0.4995 (4) | 0.4682 (3) | 0.3854 (2) | 0.071 (1) | |
H7O | 0.373 (3) | 0.141 (2) | 0.594 (2) | 0.06 (1)* | |
H3 | 0.6619 | 0.2104 | 0.7196 | 0.053* | |
H4 | 0.7486 | 0.2344 | 0.8149 | 0.071* | |
H5 | 0.9265 | 0.2879 | 0.8174 | 0.074* | |
H6 | 1.0167 | 0.3205 | 0.7256 | 0.074* | |
H7 | 0.9317 | 0.2960 | 0.6292 | 0.057* | |
H10 | 0.4616 | 0.0218 | 0.4095 | 0.070* | |
H11 | 0.4343 | −0.0742 | 0.3315 | 0.095* | |
H12 | 0.5721 | −0.0969 | 0.2576 | 0.104* | |
H13 | 0.7371 | −0.0248 | 0.2617 | 0.105* | |
H14 | 0.7621 | 0.0738 | 0.3379 | 0.075* | |
H17 | 0.3407 | 0.4159 | 0.5017 | 0.077* | |
H18 | 0.2344 | 0.5215 | 0.4636 | 0.113* | |
H19 | 0.2885 | 0.5899 | 0.3763 | 0.125* | |
H20 | 0.4541 | 0.5611 | 0.3271 | 0.116* | |
H21 | 0.5674 | 0.4560 | 0.3659 | 0.086* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0228 (2) | 0.0541 (3) | 0.0325 (2) | 0.0002 (2) | −0.0008 (1) | 0.0053 (2) |
Zn2 | 0.0246 (2) | 0.0585 (3) | 0.0276 (2) | −0.0027 (2) | 0.0006 (1) | 0.0028 (2) |
O1 | 0.029 (1) | 0.070 (2) | 0.038 (1) | −0.007 (1) | −0.008 (1) | 0.012 (1) |
O2 | 0.034 (1) | 0.065 (2) | 0.027 (1) | −0.002 (1) | −0.002 (1) | 0.003 (1) |
O3 | 0.044 (2) | 0.064 (2) | 0.049 (2) | −0.004 (1) | 0.007 (1) | −0.009 (1) |
O4 | 0.038 (1) | 0.062 (2) | 0.047 (2) | −0.007 (1) | 0.001 (1) | −0.011 (1) |
O6 | 0.036 (1) | 0.078 (2) | 0.050 (2) | 0.011 (1) | 0.003 (1) | 0.019 (1) |
O5 | 0.040 (1) | 0.051 (1) | 0.051 (2) | 0.005 (1) | 0.003 (1) | 0.015 (1) |
O7 | 0.022 (1) | 0.064 (2) | 0.038 (1) | 0.000 (1) | 0.001 (1) | 0.017 (1) |
C1 | 0.028 (2) | 0.038 (2) | 0.031 (2) | 0.003 (1) | −0.005 (1) | 0.003 (1) |
C2 | 0.034 (2) | 0.038 (2) | 0.028 (2) | 0.005 (1) | −0.003 (1) | 0.002 (1) |
C3 | 0.044 (2) | 0.056 (2) | 0.034 (2) | 0.001 (2) | 0.001 (2) | 0.005 (2) |
C4 | 0.074 (3) | 0.076 (3) | 0.028 (2) | −0.001 (2) | 0.001 (2) | 0.006 (2) |
C5 | 0.078 (3) | 0.069 (3) | 0.038 (2) | −0.003 (2) | −0.022 (2) | 0.004 (2) |
C6 | 0.054 (2) | 0.078 (3) | 0.052 (3) | −0.015 (2) | −0.022 (2) | 0.005 (2) |
C7 | 0.042 (2) | 0.065 (2) | 0.036 (2) | −0.005 (2) | −0.007 (2) | 0.007 (2) |
C8 | 0.033 (2) | 0.055 (2) | 0.035 (2) | 0.007 (2) | −0.009 (1) | 0.004 (2) |
C9 | 0.046 (2) | 0.042 (2) | 0.041 (2) | 0.009 (2) | −0.010 (2) | 0.002 (2) |
C10 | 0.067 (3) | 0.053 (2) | 0.054 (3) | −0.005 (2) | −0.013 (2) | 0.006 (2) |
C11 | 0.110 (4) | 0.050 (3) | 0.077 (4) | −0.021 (3) | −0.038 (3) | 0.008 (2) |
C12 | 0.140 (5) | 0.057 (3) | 0.063 (3) | 0.005 (3) | −0.023 (4) | −0.013 (2) |
C13 | 0.107 (5) | 0.085 (4) | 0.071 (3) | 0.019 (3) | 0.005 (3) | −0.027 (3) |
C14 | 0.058 (3) | 0.067 (3) | 0.061 (3) | 0.006 (2) | 0.003 (2) | −0.015 (2) |
C15 | 0.034 (2) | 0.051 (2) | 0.039 (2) | 0.002 (2) | −0.011 (1) | 0.000 (2) |
C16 | 0.040 (2) | 0.043 (2) | 0.051 (2) | −0.004 (2) | −0.015 (2) | 0.001 (2) |
C17 | 0.043 (2) | 0.052 (2) | 0.097 (4) | 0.006 (2) | −0.011 (2) | 0.000 (2) |
C18 | 0.067 (3) | 0.066 (3) | 0.149 (6) | 0.026 (3) | −0.029 (4) | −0.007 (4) |
C19 | 0.117 (5) | 0.053 (3) | 0.142 (6) | 0.030 (3) | −0.065 (5) | −0.010 (4) |
C20 | 0.144 (6) | 0.062 (3) | 0.082 (4) | 0.000 (4) | −0.035 (4) | 0.024 (3) |
C21 | 0.087 (3) | 0.065 (3) | 0.062 (3) | 0.000 (2) | −0.012 (2) | 0.018 (2) |
Geometric parameters (Å, º) top
Zn1—O1 | 1.944 (2) | C12—C13 | 1.373 (9) |
Zn1—O3 | 1.941 (3) | C13—C14 | 1.384 (6) |
Zn1—O5 | 1.948 (3) | C15—C16 | 1.492 (5) |
Zn1—O7 | 1.907 (2) | C16—C21 | 1.368 (6) |
Zn2—O2 | 1.945 (2) | C16—C17 | 1.382 (6) |
Zn2—O4 | 1.948 (3) | C17—C18 | 1.374 (7) |
Zn2—O6 | 1.941 (2) | C18—C19 | 1.342 (9) |
Zn2—O7i | 1.902 (2) | C19—C20 | 1.355 (9) |
O1—C1 | 1.253 (4) | C20—C21 | 1.409 (7) |
O2—C1 | 1.243 (4) | O7—H7O | 0.84 (1) |
O3—C8 | 1.251 (4) | C3—H3 | 0.93 |
O4—C8 | 1.253 (4) | C4—H4 | 0.93 |
O6—C15 | 1.259 (4) | C5—H5 | 0.93 |
O5—C15 | 1.241 (4) | C6—H6 | 0.93 |
C1—C2 | 1.495 (4) | C7—H7 | 0.93 |
C2—C7 | 1.378 (5) | C10—H10 | 0.93 |
C2—C3 | 1.385 (5) | C11—H11 | 0.93 |
C3—C4 | 1.370 (5) | C12—H12 | 0.93 |
C4—C5 | 1.371 (6) | C13—H13 | 0.93 |
C5—C6 | 1.358 (6) | C14—H14 | 0.93 |
C6—C7 | 1.383 (5) | C17—H17 | 0.93 |
C8—C9 | 1.489 (5) | C18—H18 | 0.93 |
C9—C14 | 1.369 (5) | C19—H19 | 0.93 |
C9—C10 | 1.379 (5) | C20—H20 | 0.93 |
C10—C11 | 1.384 (7) | C21—H21 | 0.93 |
C11—C12 | 1.365 (8) | ||
O1—Zn1—O3 | 113.6 (1) | O5—C15—C16 | 117.8 (3) |
O1—Zn1—O5 | 111.6 (1) | O6—C15—C16 | 117.3 (3) |
O1—Zn1—O7 | 110.4 (1) | C21—C16—C17 | 120.1 (4) |
O3—Zn1—O5 | 112.9 (1) | C21—C16—C15 | 120.8 (4) |
O3—Zn1—O7 | 108.4 (1) | C17—C16—C15 | 119.2 (4) |
O5—Zn1—O7 | 99.0 (1) | C18—C17—C16 | 119.5 (5) |
O2—Zn2—O4 | 115.1 (1) | C19—C18—C17 | 120.7 (6) |
O2—Zn2—O6 | 117.5 (1) | C18—C19—C20 | 121.3 (5) |
O2—Zn2—O7i | 104.0 (1) | C19—C20—C21 | 119.4 (6) |
O4—Zn2—O6 | 105.8 (1) | C16—C21—C20 | 119.1 (5) |
O4—Zn2—O7i | 109.8 (1) | Zn2ii—O7—H7O | 120 (3) |
O6—Zn2—O7i | 104.1 (1) | Zn1—O7—H7O | 116 (3) |
C1—O1—Zn1 | 127.1 (2) | C4—C3—H3 | 119.9 |
C1—O2—Zn2 | 136.6 (2) | C2—C3—H3 | 119.9 |
C8—O3—Zn1 | 134.9 (3) | C5—C4—H4 | 120.0 |
C8—O4—Zn2 | 129.7 (2) | C3—C4—H4 | 120.0 |
C15—O6—Zn2 | 128.5 (2) | C6—C5—H5 | 119.8 |
C15—O5—Zn1 | 133.2 (2) | C4—C5—H5 | 119.8 |
Zn1—O7—Zn2ii | 121.3 (1) | C5—C6—H6 | 120.0 |
O2—C1—O1 | 125.8 (3) | C7—C6—H6 | 120.0 |
O2—C1—C2 | 117.3 (3) | C2—C7—H7 | 120.0 |
O1—C1—C2 | 116.8 (3) | C6—C7—H7 | 120.0 |
C7—C2—C3 | 119.2 (3) | C9—C10—H10 | 119.6 |
C7—C2—C1 | 120.5 (3) | C11—C10—H10 | 119.6 |
C3—C2—C1 | 120.3 (3) | C12—C11—H11 | 120.2 |
C4—C3—C2 | 120.2 (4) | C10—C11—H11 | 120.2 |
C5—C4—C3 | 120.1 (4) | C11—C12—H12 | 119.9 |
C6—C5—C4 | 120.4 (4) | C13—C12—H12 | 119.9 |
C5—C6—C7 | 120.1 (4) | C12—C13—H13 | 120.0 |
C2—C7—C6 | 120.0 (4) | C14—C13—H13 | 120.0 |
O3—C8—O4 | 125.2 (3) | C9—C14—H14 | 119.8 |
O3—C8—C9 | 117.2 (3) | C13—C14—H14 | 119.8 |
O4—C8—C9 | 117.6 (3) | C18—C17—H17 | 120.3 |
C14—C9—C10 | 119.1 (4) | C16—C17—H17 | 120.3 |
C14—C9—C8 | 120.5 (4) | C19—C18—H18 | 119.7 |
C10—C9—C8 | 120.4 (4) | C17—C18—H18 | 119.7 |
C9—C10—C11 | 120.7 (5) | C18—C19—H19 | 119.4 |
C12—C11—C10 | 119.6 (5) | C20—C19—H19 | 119.4 |
C11—C12—C13 | 120.2 (5) | C19—C20—H20 | 120.3 |
C12—C13—C14 | 120.0 (5) | C21—C20—H20 | 120.3 |
C9—C14—C13 | 120.3 (5) | C16—C21—H21 | 120.4 |
O5—C15—O6 | 124.8 (3) | C20—C21—H21 | 120.4 |
O7—Zn1—O1—C1 | −160.0 (3) | C1—C2—C7—C6 | 176.3 (4) |
O3—Zn1—O1—C1 | 78.0 (3) | C5—C6—C7—C2 | 1.2 (7) |
O5—Zn1—O1—C1 | −51.0 (3) | Zn1—O3—C8—O4 | 5.1 (6) |
O7i—Zn2—O2—C1 | −175.8 (3) | Zn1—O3—C8—C9 | −173.6 (2) |
O6—Zn2—O2—C1 | 69.9 (4) | Zn2—O4—C8—O3 | −14.0 (5) |
O4—Zn2—O2—C1 | −55.6 (4) | Zn2—O4—C8—C9 | 164.7 (2) |
O7—Zn1—O3—C8 | 171.4 (3) | O3—C8—C9—C14 | −176.7 (4) |
O1—Zn1—O3—C8 | −65.5 (4) | O4—C8—C9—C14 | 4.5 (5) |
O5—Zn1—O3—C8 | 62.8 (4) | O3—C8—C9—C10 | 6.6 (5) |
O7i—Zn2—O4—C8 | −171.1 (3) | O4—C8—C9—C10 | −172.1 (3) |
O6—Zn2—O4—C8 | −59.4 (3) | C14—C9—C10—C11 | −0.4 (6) |
O2—Zn2—O4—C8 | 72.0 (3) | C8—C9—C10—C11 | 176.3 (4) |
O7i—Zn2—O6—C15 | −155.3 (3) | C9—C10—C11—C12 | 0.7 (7) |
O2—Zn2—O6—C15 | −41.0 (4) | C10—C11—C12—C13 | 0.1 (8) |
O4—Zn2—O6—C15 | 89.0 (3) | C11—C12—C13—C14 | −1.1 (8) |
O7—Zn1—O5—C15 | −151.9 (3) | C10—C9—C14—C13 | −0.6 (7) |
O3—Zn1—O5—C15 | −37.4 (4) | C8—C9—C14—C13 | −177.3 (4) |
O1—Zn1—O5—C15 | 91.9 (3) | C12—C13—C14—C9 | 1.4 (8) |
O3—Zn1—O7—Zn2ii | −87.9 (2) | Zn1—O5—C15—O6 | −20.7 (6) |
O1—Zn1—O7—Zn2ii | 147.1 (2) | Zn1—O5—C15—C16 | 159.2 (3) |
O5—Zn1—O7—Zn2ii | 30.0 (2) | Zn2—O6—C15—O5 | −10.2 (6) |
Zn2—O2—C1—O1 | −1.6 (6) | Zn2—O6—C15—C16 | 170.0 (2) |
Zn2—O2—C1—C2 | −179.7 (2) | O5—C15—C16—C21 | −175.1 (4) |
Zn1—O1—C1—O2 | −13.5 (5) | O6—C15—C16—C21 | 4.8 (5) |
Zn1—O1—C1—C2 | 164.7 (2) | O5—C15—C16—C17 | 5.3 (5) |
O2—C1—C2—C7 | −4.9 (5) | O6—C15—C16—C17 | −174.9 (4) |
O1—C1—C2—C7 | 176.8 (3) | C21—C16—C17—C18 | 0.9 (7) |
O2—C1—C2—C3 | 172.5 (3) | C15—C16—C17—C18 | −179.4 (4) |
O1—C1—C2—C3 | −5.8 (5) | C16—C17—C18—C19 | 0.9 (8) |
C7—C2—C3—C4 | 0.9 (6) | C17—C18—C19—C20 | −2 (1) |
C1—C2—C3—C4 | −176.6 (4) | C18—C19—C20—C21 | 1.1 (9) |
C2—C3—C4—C5 | −0.6 (6) | C17—C16—C21—C20 | −1.7 (7) |
C3—C4—C5—C6 | 0.6 (7) | C15—C16—C21—C20 | 178.6 (4) |
C4—C5—C6—C7 | −0.9 (7) | C19—C20—C21—C16 | 0.8 (8) |
C3—C2—C7—C6 | −1.1 (6) |
Symmetry codes: (i) x+1/2, −y+1/2, −z+1; (ii) x−1/2, −y+1/2, −z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register