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In the complex mol­ecule of the title compound, [Zn(C9H5O6)2(H2O)4]·2H2O, zinc(II) is six-coordinated by two O atoms from two monodentate 2,4-dicarboxy­benzoate ligands and four O atoms from water mol­ecules. The complex possesses a crystallographically imposed centre of symmetry. In the crystal packing, complex mol­ecules and water mol­ecules are connected by strong inter­molecular O—H...O hydrogen bonds, resulting in an extended three-dimensional network. A zigzag chain of hydrogen-bonded water mol­ecules running along the c axis is observed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680504273X/rz6159sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680504273X/rz6159Isup2.hkl
Contains datablock I

CCDC reference: 298526

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.033
  • wR factor = 0.102
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.556 0.691 Tmin(prime) and Tmax expected: 0.647 0.695 RR(prime) = 0.864 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.85 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 3 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1993); software used to prepare material for publication: SHELXL97-2 (Sheldrick, 1997).

Tetraaquabis(2,4-dicarboxybenzoato)zinc(II) dihydrate top
Crystal data top
[Zn(C9H5O6)2(H2O)4]·2H2OF(000) = 608
Mr = 591.73Dx = 1.730 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 8978 reflections
a = 12.3211 (7) Åθ = 2.4–27.5°
b = 12.6398 (9) ŵ = 1.17 mm1
c = 7.5043 (5) ÅT = 293 K
β = 103.597 (3)°Block, colourless
V = 1135.94 (13) Å30.36 × 0.35 × 0.31 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2598 independent reflections
Radiation source: fine-focus sealed tube1836 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
Oscillation scansθmax = 27.5°, θmin = 1.7°
Absorption correction: multi-scan
(RAPID-AUTO; Rigaku Corporation, 1998)
h = 1515
Tmin = 0.556, Tmax = 0.691k = 1616
10257 measured reflectionsl = 99
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102All H-atom parameters refined
S = 1.01 w = 1/[σ2(Fo2) + (0.0564P)2]
where P = (Fo2 + 2Fc2)/3
2598 reflections(Δ/σ)max < 0.001
213 parametersΔρmax = 0.48 e Å3
3 restraintsΔρmin = 0.69 e Å3
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.

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 (Å2) top
xyzUiso*/Ueq
Zn10.50000.50000.50000.02492 (14)
O10.36160 (15)0.45840 (16)0.6018 (3)0.0269 (4)
O80.59863 (19)0.54607 (19)0.7475 (3)0.0317 (5)
O30.37543 (16)0.29956 (17)0.9182 (3)0.0399 (5)
O70.54864 (19)0.34129 (17)0.5484 (4)0.0304 (5)
O40.23167 (19)0.19689 (18)0.9345 (4)0.0465 (7)
O50.1336 (2)0.31884 (18)0.8656 (4)0.0516 (7)
O20.39377 (17)0.55511 (19)0.8551 (3)0.0424 (6)
O60.18319 (17)0.48420 (18)0.7843 (4)0.0452 (6)
O90.33792 (19)0.3080 (2)0.9034 (3)0.0345 (5)
H5B0.028 (3)0.586 (3)0.696 (4)0.038 (9)*
H30.064 (2)0.289 (2)0.894 (4)0.023 (7)*
H60.154 (2)0.607 (3)0.676 (4)0.034 (9)*
H5A0.195 (4)0.316 (3)0.876 (6)0.073 (15)*
H8A0.659 (3)0.525 (3)0.776 (6)0.056 (13)*
H7A0.494 (3)0.309 (3)0.510 (6)0.061 (14)*
H9A0.348 (3)0.350 (3)0.970 (5)0.038 (11)*
H8B0.577 (3)0.553 (3)0.835 (4)0.062 (13)*
H9B0.354 (3)0.255 (2)0.938 (5)0.049 (12)*
H40.277 (3)0.154 (3)0.973 (6)0.059 (13)*
H7B0.576 (3)0.331 (3)0.648 (5)0.051 (13)*
C10.2202 (2)0.4668 (2)0.7677 (4)0.0233 (6)
C20.1916 (2)0.3703 (2)0.8343 (4)0.0239 (6)
C30.0818 (2)0.3538 (2)0.8461 (4)0.0286 (6)
C40.0023 (2)0.4316 (2)0.7952 (4)0.0269 (6)
C50.0307 (2)0.5276 (2)0.7304 (4)0.0313 (7)
C60.1392 (2)0.5447 (2)0.7177 (4)0.0299 (6)
C70.3357 (2)0.4947 (2)0.7447 (4)0.0247 (5)
C80.2762 (2)0.2862 (2)0.8986 (4)0.0266 (6)
C90.1144 (2)0.4148 (2)0.8128 (4)0.0316 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0200 (2)0.0271 (2)0.0281 (2)0.00264 (19)0.00651 (17)0.0021 (2)
O10.0229 (10)0.0316 (10)0.0292 (10)0.0050 (8)0.0122 (8)0.0068 (8)
O80.0236 (11)0.0455 (13)0.0264 (11)0.0006 (10)0.0063 (9)0.0056 (10)
O30.0219 (10)0.0339 (11)0.0638 (16)0.0064 (8)0.0097 (10)0.0114 (11)
O70.0246 (11)0.0299 (11)0.0358 (13)0.0009 (9)0.0051 (10)0.0049 (10)
O40.0309 (12)0.0290 (12)0.0827 (19)0.0077 (10)0.0194 (12)0.0193 (13)
O50.0311 (13)0.0346 (13)0.098 (2)0.0020 (10)0.0325 (14)0.0049 (13)
O20.0291 (11)0.0584 (14)0.0441 (13)0.0159 (11)0.0176 (10)0.0256 (12)
O60.0211 (10)0.0484 (15)0.0681 (16)0.0099 (10)0.0144 (11)0.0142 (12)
O90.0351 (12)0.0299 (12)0.0433 (14)0.0061 (10)0.0189 (10)0.0010 (11)
C10.0204 (13)0.0276 (13)0.0229 (13)0.0016 (10)0.0074 (11)0.0028 (10)
C20.0194 (13)0.0255 (13)0.0284 (14)0.0038 (10)0.0091 (11)0.0001 (11)
C30.0229 (14)0.0269 (14)0.0384 (16)0.0000 (11)0.0117 (12)0.0035 (13)
C40.0181 (12)0.0316 (15)0.0324 (15)0.0022 (11)0.0087 (11)0.0003 (12)
C50.0238 (14)0.0297 (16)0.0410 (17)0.0076 (11)0.0087 (13)0.0044 (12)
C60.0264 (15)0.0259 (14)0.0400 (17)0.0017 (12)0.0128 (13)0.0075 (14)
C70.0193 (12)0.0268 (13)0.0293 (13)0.0005 (12)0.0086 (11)0.0008 (13)
C80.0258 (14)0.0246 (13)0.0318 (15)0.0029 (11)0.0115 (12)0.0013 (11)
C90.0200 (13)0.0398 (18)0.0355 (16)0.0002 (12)0.0078 (12)0.0002 (13)
Geometric parameters (Å, º) top
Zn1—O8i2.050 (2)O2—C71.226 (3)
Zn1—O82.050 (2)O6—C91.204 (3)
Zn1—O12.0927 (17)O9—H9A0.76 (4)
Zn1—O1i2.0927 (17)O9—H9B0.76 (2)
Zn1—O72.101 (2)C1—C61.388 (4)
Zn1—O7i2.101 (2)C1—C21.395 (4)
O1—C71.274 (3)C1—C71.515 (3)
O8—H8A0.77 (4)C2—C31.392 (4)
O8—H8B0.77 (3)C2—C81.488 (4)
O3—C81.209 (3)C3—C41.377 (4)
O7—H7A0.78 (3)C3—H30.93 (3)
O7—H7B0.75 (4)C4—C51.382 (4)
O4—C81.310 (3)C4—C91.490 (4)
O4—H40.79 (4)C5—C61.381 (4)
O5—C91.314 (4)C5—H5B1.02 (3)
O5—H5A0.78 (4)C6—H60.88 (3)
O8i—Zn1—O8180.000 (1)C6—C1—C7116.1 (2)
O8i—Zn1—O184.20 (8)C2—C1—C7124.5 (2)
O8—Zn1—O195.80 (8)C3—C2—C1119.0 (2)
O8i—Zn1—O1i95.80 (8)C3—C2—C8119.3 (2)
O8—Zn1—O1i84.20 (8)C1—C2—C8121.7 (2)
O1—Zn1—O1i180.0C4—C3—C2120.9 (3)
O8i—Zn1—O788.26 (10)C4—C3—H3120.9 (17)
O8—Zn1—O791.74 (10)C2—C3—H3118.2 (17)
O1—Zn1—O785.45 (8)C3—C4—C5120.2 (2)
O1i—Zn1—O794.55 (8)C3—C4—C9120.8 (3)
O8i—Zn1—O7i91.74 (10)C5—C4—C9119.0 (2)
O8—Zn1—O7i88.26 (10)C6—C5—C4119.4 (3)
O1—Zn1—O7i94.55 (8)C6—C5—H5B120.4 (18)
O1i—Zn1—O7i85.45 (8)C4—C5—H5B120.2 (18)
O7—Zn1—O7i180.000 (1)C5—C6—C1121.1 (3)
C7—O1—Zn1127.13 (17)C5—C6—H6116 (2)
Zn1—O8—H8A119 (3)C1—C6—H6123 (2)
Zn1—O8—H8B124 (3)O2—C7—O1124.8 (2)
H8A—O8—H8B108 (4)O2—C7—C1118.9 (2)
Zn1—O7—H7A104 (3)O1—C7—C1116.1 (2)
Zn1—O7—H7B112 (3)O3—C8—O4123.8 (3)
H7A—O7—H7B115 (4)O3—C8—C2123.4 (2)
C8—O4—H4112 (3)O4—C8—C2112.8 (2)
C9—O5—H5A109 (3)O6—C9—O5123.9 (3)
H9A—O9—H9B107 (4)O6—C9—C4122.3 (3)
C6—C1—C2119.4 (3)O5—C9—C4113.8 (2)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O90.78 (4)1.83 (4)2.603 (3)179 (5)
O8—H8A···O6ii0.77 (4)2.00 (4)2.751 (3)165 (4)
O7—H7A···O3iii0.78 (3)2.01 (3)2.775 (3)168 (4)
O9—H9A···O2iv0.76 (4)1.96 (4)2.709 (3)171 (4)
O9—H9B···O7v0.76 (2)2.02 (3)2.722 (3)154 (4)
O4—H4···O1vi0.79 (4)1.88 (4)2.654 (3)166 (4)
O7—H7B···O9ii0.75 (4)1.99 (4)2.735 (4)174 (4)
Symmetry codes: (ii) x+1, y, z; (iii) x, y+1/2, z1/2; (iv) x, y+1, z+2; (v) x1, y+1/2, z+1/2; (vi) x, y+1/2, z+1/2.
 

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