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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018404/sg6015sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018404/sg6015Isup2.hkl
Contains datablock I

CCDC reference: 277777

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](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 = 511.08Dx = 1.630 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 6055 reflections
a = 11.9182 (5) Åθ = 2.3–26.5°
b = 16.5293 (7) ŵ = 2.34 mm1
c = 21.1391 (9) ÅT = 298 K
V = 4164.4 (3) Å3Plate, colourless
Z = 80.30 × 0.25 × 0.04 mm
Data collection top
Bruker APEX area-detector
diffractometer
5015 independent reflections
Radiation source: fine-focus sealed tube3911 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
φ and ω scansθmax = 28.3°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1515
Tmin = 0.540, Tmax = 0.912k = 2221
34070 measured reflectionsl = 2627
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.129H 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 parametersΔρmax = 0.59 e Å3
1 restraintΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.52193 (3)0.20700 (3)0.53727 (2)0.0365 (1)
Zn20.74500 (3)0.27152 (3)0.46421 (2)0.0369 (1)
O10.6340 (2)0.2079 (2)0.6041 (1)0.046 (1)
O20.7765 (2)0.2669 (2)0.5544 (1)0.042 (1)
O30.5538 (2)0.1300 (2)0.4704 (1)0.052 (1)
O40.7135 (2)0.1675 (2)0.4247 (1)0.049 (1)
O60.6263 (2)0.3436 (2)0.4364 (1)0.054 (1)
O50.4921 (2)0.3155 (2)0.5056 (1)0.047 (1)
O70.3775 (2)0.1831 (2)0.5712 (1)0.041 (1)
C10.7287 (3)0.2409 (2)0.6025 (2)0.032 (1)
C20.7874 (3)0.2518 (2)0.6644 (2)0.033 (1)
C30.7335 (3)0.2327 (2)0.7205 (2)0.044 (1)
C40.7853 (4)0.2468 (3)0.7773 (2)0.059 (1)
C50.8913 (4)0.2790 (3)0.7788 (2)0.062 (1)
C60.9452 (4)0.2980 (3)0.7242 (2)0.061 (1)
C70.8941 (3)0.2838 (2)0.6665 (2)0.048 (1)
C80.6289 (3)0.1230 (2)0.4293 (2)0.041 (1)
C90.6148 (3)0.0576 (2)0.3815 (2)0.043 (1)
C100.5171 (4)0.0130 (3)0.3794 (2)0.058 (1)
C110.5008 (5)0.0447 (3)0.3328 (3)0.079 (2)
C120.5827 (6)0.0582 (3)0.2890 (3)0.086 (2)
C130.6809 (6)0.0148 (3)0.2911 (3)0.088 (2)
C140.6962 (4)0.0437 (3)0.3371 (2)0.062 (1)
C150.5322 (3)0.3561 (2)0.4617 (2)0.041 (1)
C160.4641 (3)0.4248 (2)0.4368 (2)0.045 (1)
C170.3645 (3)0.4447 (3)0.4664 (2)0.064 (1)
C180.3009 (5)0.5075 (3)0.4433 (4)0.094 (2)
C190.3338 (6)0.5487 (3)0.3919 (4)0.104 (2)
C200.4318 (6)0.5315 (3)0.3623 (3)0.096 (2)
C210.4995 (4)0.4682 (3)0.3854 (2)0.071 (1)
H7O0.373 (3)0.141 (2)0.594 (2)0.06 (1)*
H30.66190.21040.71960.053*
H40.74860.23440.81490.071*
H50.92650.28790.81740.074*
H61.01670.32050.72560.074*
H70.93170.29600.62920.057*
H100.46160.02180.40950.070*
H110.43430.07420.33150.095*
H120.57210.09690.25760.104*
H130.73710.02480.26170.105*
H140.76210.07380.33790.075*
H170.34070.41590.50170.077*
H180.23440.52150.46360.113*
H190.28850.58990.37630.125*
H200.45410.56110.32710.116*
H210.56740.45600.36590.086*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0228 (2)0.0541 (3)0.0325 (2)0.0002 (2)0.0008 (1)0.0053 (2)
Zn20.0246 (2)0.0585 (3)0.0276 (2)0.0027 (2)0.0006 (1)0.0028 (2)
O10.029 (1)0.070 (2)0.038 (1)0.007 (1)0.008 (1)0.012 (1)
O20.034 (1)0.065 (2)0.027 (1)0.002 (1)0.002 (1)0.003 (1)
O30.044 (2)0.064 (2)0.049 (2)0.004 (1)0.007 (1)0.009 (1)
O40.038 (1)0.062 (2)0.047 (2)0.007 (1)0.001 (1)0.011 (1)
O60.036 (1)0.078 (2)0.050 (2)0.011 (1)0.003 (1)0.019 (1)
O50.040 (1)0.051 (1)0.051 (2)0.005 (1)0.003 (1)0.015 (1)
O70.022 (1)0.064 (2)0.038 (1)0.000 (1)0.001 (1)0.017 (1)
C10.028 (2)0.038 (2)0.031 (2)0.003 (1)0.005 (1)0.003 (1)
C20.034 (2)0.038 (2)0.028 (2)0.005 (1)0.003 (1)0.002 (1)
C30.044 (2)0.056 (2)0.034 (2)0.001 (2)0.001 (2)0.005 (2)
C40.074 (3)0.076 (3)0.028 (2)0.001 (2)0.001 (2)0.006 (2)
C50.078 (3)0.069 (3)0.038 (2)0.003 (2)0.022 (2)0.004 (2)
C60.054 (2)0.078 (3)0.052 (3)0.015 (2)0.022 (2)0.005 (2)
C70.042 (2)0.065 (2)0.036 (2)0.005 (2)0.007 (2)0.007 (2)
C80.033 (2)0.055 (2)0.035 (2)0.007 (2)0.009 (1)0.004 (2)
C90.046 (2)0.042 (2)0.041 (2)0.009 (2)0.010 (2)0.002 (2)
C100.067 (3)0.053 (2)0.054 (3)0.005 (2)0.013 (2)0.006 (2)
C110.110 (4)0.050 (3)0.077 (4)0.021 (3)0.038 (3)0.008 (2)
C120.140 (5)0.057 (3)0.063 (3)0.005 (3)0.023 (4)0.013 (2)
C130.107 (5)0.085 (4)0.071 (3)0.019 (3)0.005 (3)0.027 (3)
C140.058 (3)0.067 (3)0.061 (3)0.006 (2)0.003 (2)0.015 (2)
C150.034 (2)0.051 (2)0.039 (2)0.002 (2)0.011 (1)0.000 (2)
C160.040 (2)0.043 (2)0.051 (2)0.004 (2)0.015 (2)0.001 (2)
C170.043 (2)0.052 (2)0.097 (4)0.006 (2)0.011 (2)0.000 (2)
C180.067 (3)0.066 (3)0.149 (6)0.026 (3)0.029 (4)0.007 (4)
C190.117 (5)0.053 (3)0.142 (6)0.030 (3)0.065 (5)0.010 (4)
C200.144 (6)0.062 (3)0.082 (4)0.000 (4)0.035 (4)0.024 (3)
C210.087 (3)0.065 (3)0.062 (3)0.000 (2)0.012 (2)0.018 (2)
Geometric parameters (Å, º) top
Zn1—O11.944 (2)C12—C131.373 (9)
Zn1—O31.941 (3)C13—C141.384 (6)
Zn1—O51.948 (3)C15—C161.492 (5)
Zn1—O71.907 (2)C16—C211.368 (6)
Zn2—O21.945 (2)C16—C171.382 (6)
Zn2—O41.948 (3)C17—C181.374 (7)
Zn2—O61.941 (2)C18—C191.342 (9)
Zn2—O7i1.902 (2)C19—C201.355 (9)
O1—C11.253 (4)C20—C211.409 (7)
O2—C11.243 (4)O7—H7O0.84 (1)
O3—C81.251 (4)C3—H30.93
O4—C81.253 (4)C4—H40.93
O6—C151.259 (4)C5—H50.93
O5—C151.241 (4)C6—H60.93
C1—C21.495 (4)C7—H70.93
C2—C71.378 (5)C10—H100.93
C2—C31.385 (5)C11—H110.93
C3—C41.370 (5)C12—H120.93
C4—C51.371 (6)C13—H130.93
C5—C61.358 (6)C14—H140.93
C6—C71.383 (5)C17—H170.93
C8—C91.489 (5)C18—H180.93
C9—C141.369 (5)C19—H190.93
C9—C101.379 (5)C20—H200.93
C10—C111.384 (7)C21—H210.93
C11—C121.365 (8)
O1—Zn1—O3113.6 (1)O5—C15—C16117.8 (3)
O1—Zn1—O5111.6 (1)O6—C15—C16117.3 (3)
O1—Zn1—O7110.4 (1)C21—C16—C17120.1 (4)
O3—Zn1—O5112.9 (1)C21—C16—C15120.8 (4)
O3—Zn1—O7108.4 (1)C17—C16—C15119.2 (4)
O5—Zn1—O799.0 (1)C18—C17—C16119.5 (5)
O2—Zn2—O4115.1 (1)C19—C18—C17120.7 (6)
O2—Zn2—O6117.5 (1)C18—C19—C20121.3 (5)
O2—Zn2—O7i104.0 (1)C19—C20—C21119.4 (6)
O4—Zn2—O6105.8 (1)C16—C21—C20119.1 (5)
O4—Zn2—O7i109.8 (1)Zn2ii—O7—H7O120 (3)
O6—Zn2—O7i104.1 (1)Zn1—O7—H7O116 (3)
C1—O1—Zn1127.1 (2)C4—C3—H3119.9
C1—O2—Zn2136.6 (2)C2—C3—H3119.9
C8—O3—Zn1134.9 (3)C5—C4—H4120.0
C8—O4—Zn2129.7 (2)C3—C4—H4120.0
C15—O6—Zn2128.5 (2)C6—C5—H5119.8
C15—O5—Zn1133.2 (2)C4—C5—H5119.8
Zn1—O7—Zn2ii121.3 (1)C5—C6—H6120.0
O2—C1—O1125.8 (3)C7—C6—H6120.0
O2—C1—C2117.3 (3)C2—C7—H7120.0
O1—C1—C2116.8 (3)C6—C7—H7120.0
C7—C2—C3119.2 (3)C9—C10—H10119.6
C7—C2—C1120.5 (3)C11—C10—H10119.6
C3—C2—C1120.3 (3)C12—C11—H11120.2
C4—C3—C2120.2 (4)C10—C11—H11120.2
C5—C4—C3120.1 (4)C11—C12—H12119.9
C6—C5—C4120.4 (4)C13—C12—H12119.9
C5—C6—C7120.1 (4)C12—C13—H13120.0
C2—C7—C6120.0 (4)C14—C13—H13120.0
O3—C8—O4125.2 (3)C9—C14—H14119.8
O3—C8—C9117.2 (3)C13—C14—H14119.8
O4—C8—C9117.6 (3)C18—C17—H17120.3
C14—C9—C10119.1 (4)C16—C17—H17120.3
C14—C9—C8120.5 (4)C19—C18—H18119.7
C10—C9—C8120.4 (4)C17—C18—H18119.7
C9—C10—C11120.7 (5)C18—C19—H19119.4
C12—C11—C10119.6 (5)C20—C19—H19119.4
C11—C12—C13120.2 (5)C19—C20—H20120.3
C12—C13—C14120.0 (5)C21—C20—H20120.3
C9—C14—C13120.3 (5)C16—C21—H21120.4
O5—C15—O6124.8 (3)C20—C21—H21120.4
O7—Zn1—O1—C1160.0 (3)C1—C2—C7—C6176.3 (4)
O3—Zn1—O1—C178.0 (3)C5—C6—C7—C21.2 (7)
O5—Zn1—O1—C151.0 (3)Zn1—O3—C8—O45.1 (6)
O7i—Zn2—O2—C1175.8 (3)Zn1—O3—C8—C9173.6 (2)
O6—Zn2—O2—C169.9 (4)Zn2—O4—C8—O314.0 (5)
O4—Zn2—O2—C155.6 (4)Zn2—O4—C8—C9164.7 (2)
O7—Zn1—O3—C8171.4 (3)O3—C8—C9—C14176.7 (4)
O1—Zn1—O3—C865.5 (4)O4—C8—C9—C144.5 (5)
O5—Zn1—O3—C862.8 (4)O3—C8—C9—C106.6 (5)
O7i—Zn2—O4—C8171.1 (3)O4—C8—C9—C10172.1 (3)
O6—Zn2—O4—C859.4 (3)C14—C9—C10—C110.4 (6)
O2—Zn2—O4—C872.0 (3)C8—C9—C10—C11176.3 (4)
O7i—Zn2—O6—C15155.3 (3)C9—C10—C11—C120.7 (7)
O2—Zn2—O6—C1541.0 (4)C10—C11—C12—C130.1 (8)
O4—Zn2—O6—C1589.0 (3)C11—C12—C13—C141.1 (8)
O7—Zn1—O5—C15151.9 (3)C10—C9—C14—C130.6 (7)
O3—Zn1—O5—C1537.4 (4)C8—C9—C14—C13177.3 (4)
O1—Zn1—O5—C1591.9 (3)C12—C13—C14—C91.4 (8)
O3—Zn1—O7—Zn2ii87.9 (2)Zn1—O5—C15—O620.7 (6)
O1—Zn1—O7—Zn2ii147.1 (2)Zn1—O5—C15—C16159.2 (3)
O5—Zn1—O7—Zn2ii30.0 (2)Zn2—O6—C15—O510.2 (6)
Zn2—O2—C1—O11.6 (6)Zn2—O6—C15—C16170.0 (2)
Zn2—O2—C1—C2179.7 (2)O5—C15—C16—C21175.1 (4)
Zn1—O1—C1—O213.5 (5)O6—C15—C16—C214.8 (5)
Zn1—O1—C1—C2164.7 (2)O5—C15—C16—C175.3 (5)
O2—C1—C2—C74.9 (5)O6—C15—C16—C17174.9 (4)
O1—C1—C2—C7176.8 (3)C21—C16—C17—C180.9 (7)
O2—C1—C2—C3172.5 (3)C15—C16—C17—C18179.4 (4)
O1—C1—C2—C35.8 (5)C16—C17—C18—C190.9 (8)
C7—C2—C3—C40.9 (6)C17—C18—C19—C202 (1)
C1—C2—C3—C4176.6 (4)C18—C19—C20—C211.1 (9)
C2—C3—C4—C50.6 (6)C17—C16—C21—C201.7 (7)
C3—C4—C5—C60.6 (7)C15—C16—C21—C20178.6 (4)
C4—C5—C6—C70.9 (7)C19—C20—C21—C160.8 (8)
C3—C2—C7—C61.1 (6)
Symmetry codes: (i) x+1/2, y+1/2, z+1; (ii) x1/2, y+1/2, z+1.
 

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