Literature DB >> 21579924

catena-Poly[[diaquazinc(II)]-μ(3)-2,2'-dihydr-oxy-1,1'-binaphthyl-3,3'-di-carboxyl-ato-κO:O':O''].

Ling-Yun Zhang1.   

Abstract

In the title coordination complex, [Zn(C(22)H(12)O(6))(H(2)O)(2)](n) or [Zn(H(2)nba)(H(2)O)(2)](n) (H(2)nba is 2,2'-dihydr-oxy-1,1'-bi-naph-thyl-3,3'-dicarboxyl-ate), the Zn(II) atom is coordinated by three H(2)nba ligands and two water molecules, resulting in a distorted trigonal-bipyramidal geometry. In the crystal structure, adjacent Zn(II) atoms are linked by two H(2)nba ligands, forming one-dimensional ribbons along the c axis. These ribbons are further assembled into layers parallel to the bc plane via O-H⋯O hydrogen bonds.

Entities:  

Year:  2009        PMID： 21579924      PMCID： PMC2980019          DOI： 10.1107/S1600536809051836

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For d 10 metal complexes with the H2nba ligand, see: Han et al. (2008 ▶); Zheng et al. (2004 ▶). For the potential coordination modes of the H4nba ligand, see: Zhang et al. (2006 ▶). For related structures, see: Zhang et al. (2003 ▶).

Experimental

Crystal data

[Zn(C22H12O6)(H2O)2] M = 473.72 Monoclinic, a = 15.4581 (19) Å b = 9.5876 (10) Å c = 13.4453 (14) Å β = 90.047 (4)° V = 1992.7 (4) Å3 Z = 4 Mo Kα radiation μ = 1.28 mm−1 T = 293 K 0.20 × 0.18 × 0.10 mm

Data collection

Bruker SMART APEX area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.784, T max = 0.883 10598 measured reflections 4323 independent reflections 3258 reflections with I > 2σ(I) R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.045 wR(F 2) = 0.118 S = 1.06 4323 reflections 280 parameters H-atom parameters constrained Δρmax = 0.42 e Å−3 Δρmin = −0.35 e Å−3 Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2006 ▶) and OLEX (Dolomanov et al., 2003 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶). Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809051836/ng2697sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809051836/ng2697Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Zn(C22H12O6)(H2O)2]F(000) = 968
Mr = 473.72Dx = 1.579 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3258 reflections
a = 15.4581 (19) Åθ = 2–27°
b = 9.5876 (10) ŵ = 1.28 mm−1
c = 13.4453 (14) ÅT = 293 K
β = 90.047 (4)°Block, yellow
V = 1992.7 (4) Å30.20 × 0.18 × 0.10 mm
Z = 4
Bruker SMART APEX area-detector diffractometer4323 independent reflections
Radiation source: fine-focus sealed tube3258 reflections with I > 2σ(I)
graphiteRint = 0.032
φ and ω scansθmax = 27.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2001)h = −19→9
Tmin = 0.784, Tmax = 0.883k = −12→9
10598 measured reflectionsl = −15→17
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.118H-atom parameters constrained
S = 1.06w = 1/[σ2(Fo2) + (0.0604P)2 + 0.1133P] where P = (Fo2 + 2Fc2)/3
4323 reflections(Δ/σ)max = 0.001
280 parametersΔρmax = 0.42 e Å−3
0 restraintsΔρmin = −0.35 e Å−3
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.
xyzUiso*/Ueq
Zn10.57700 (2)0.01105 (3)0.90514 (2)0.03018 (13)
O10.64675 (16)−0.0504 (2)0.79378 (15)0.0433 (6)
O20.59198 (15)0.1048 (2)0.68741 (14)0.0422 (6)
O30.54356 (14)−0.0097 (2)0.14753 (16)0.0420 (6)
O40.63139 (15)0.0708 (2)0.02993 (14)0.0395 (5)
O50.64514 (15)0.1116 (2)0.51057 (14)0.0408 (6)
H5A0.61860.13400.56090.061*
O60.61219 (13)−0.0839 (2)0.31663 (14)0.0339 (5)
H6A0.5752−0.08220.27290.051*
C10.6393 (2)0.0014 (3)0.7071 (2)0.0326 (7)
C20.69136 (19)−0.0645 (3)0.62605 (19)0.0284 (6)
C30.73883 (19)−0.1821 (3)0.6437 (2)0.0307 (6)
H3A0.7375−0.22210.70670.037*
C40.78967 (18)−0.2444 (3)0.5691 (2)0.0296 (6)
C50.8370 (2)−0.3682 (3)0.5858 (2)0.0374 (7)
H5B0.8364−0.40840.64870.045*
C60.8832 (2)−0.4300 (3)0.5123 (3)0.0443 (8)
H6B0.9127−0.51270.52460.053*
C70.8861 (2)−0.3681 (4)0.4173 (3)0.0488 (9)
H7A0.9177−0.41040.36680.059*
C80.8431 (2)−0.2469 (3)0.3988 (2)0.0383 (7)
H8A0.8473−0.20610.33620.046*
C90.79223 (18)−0.1818 (3)0.47289 (19)0.0285 (6)
C100.74391 (18)−0.0585 (3)0.45474 (19)0.0257 (6)
C110.6935 (2)−0.0044 (3)0.5296 (2)0.0280 (6)
C120.74652 (19)0.0145 (3)0.35614 (19)0.0253 (6)
C130.81783 (19)0.1036 (3)0.3325 (2)0.0294 (6)
C140.8882 (2)0.1224 (4)0.3978 (2)0.0453 (8)
H14A0.88910.07530.45830.054*
C150.9553 (2)0.2087 (4)0.3735 (3)0.0583 (10)
H15A1.00150.21910.41730.070*
C160.9551 (2)0.2816 (4)0.2834 (3)0.0589 (11)
H16A1.00050.34150.26820.071*
C170.8890 (2)0.2652 (4)0.2181 (2)0.0480 (9)
H17A0.89010.31290.15790.058*
C180.81814 (19)0.1762 (3)0.2405 (2)0.0312 (7)
C190.7502 (2)0.1528 (3)0.1732 (2)0.0304 (7)
H19A0.75160.19710.11170.036*
C200.68185 (18)0.0671 (3)0.19490 (18)0.0238 (6)
C210.6144 (2)0.0419 (3)0.1182 (2)0.0284 (6)
C220.67968 (18)−0.0008 (3)0.28986 (19)0.0236 (6)
O1W0.56864 (16)−0.2006 (2)0.95518 (16)0.0462 (6)
H1WA0.5280−0.22350.99440.069*
H1WB0.6059−0.25940.93500.069*
O2W0.56514 (17)0.2292 (2)0.87072 (16)0.0518 (7)
H2WA0.60610.26870.90230.078*
H2WB0.58090.22830.81020.078*
U11U22U33U12U13U23
Zn10.0311 (2)0.0431 (2)0.01629 (17)−0.00210 (16)−0.00209 (13)−0.00114 (13)
O10.0522 (15)0.0580 (13)0.0198 (10)0.0129 (12)0.0082 (10)0.0063 (10)
O20.0533 (15)0.0479 (13)0.0254 (11)0.0149 (11)0.0027 (10)0.0015 (9)
O30.0338 (12)0.0618 (15)0.0303 (12)−0.0129 (11)−0.0120 (10)0.0151 (10)
O40.0500 (14)0.0508 (13)0.0177 (10)−0.0138 (11)−0.0080 (9)0.0024 (9)
O50.0615 (15)0.0406 (12)0.0202 (10)0.0186 (11)0.0043 (10)0.0032 (9)
O60.0325 (11)0.0461 (12)0.0232 (10)−0.0123 (10)−0.0070 (9)0.0098 (9)
C10.0366 (17)0.0391 (17)0.0221 (14)0.0005 (14)0.0012 (13)0.0020 (12)
C20.0308 (15)0.0349 (15)0.0196 (13)0.0001 (13)−0.0016 (12)0.0017 (11)
C30.0348 (16)0.0376 (16)0.0198 (13)−0.0018 (14)−0.0028 (12)0.0074 (12)
C40.0263 (15)0.0331 (15)0.0293 (15)−0.0024 (12)−0.0048 (12)0.0026 (12)
C50.0334 (17)0.0378 (17)0.0411 (18)−0.0003 (14)−0.0046 (14)0.0100 (14)
C60.040 (2)0.0373 (18)0.055 (2)0.0081 (16)−0.0019 (17)0.0038 (16)
C70.046 (2)0.053 (2)0.048 (2)0.0129 (17)0.0067 (17)−0.0114 (16)
C80.0387 (18)0.0488 (19)0.0274 (16)0.0058 (15)−0.0008 (14)−0.0037 (13)
C90.0259 (15)0.0354 (16)0.0241 (14)−0.0025 (12)−0.0057 (12)−0.0002 (12)
C100.0286 (15)0.0311 (14)0.0174 (13)−0.0010 (12)−0.0056 (11)0.0035 (11)
C110.0324 (15)0.0315 (15)0.0201 (13)0.0029 (13)−0.0030 (12)0.0001 (11)
C120.0310 (15)0.0287 (14)0.0162 (12)0.0006 (12)−0.0008 (11)0.0011 (11)
C130.0305 (15)0.0348 (16)0.0230 (14)−0.0043 (13)−0.0038 (12)−0.0027 (12)
C140.041 (2)0.063 (2)0.0315 (17)−0.0153 (17)−0.0100 (15)0.0038 (15)
C150.043 (2)0.083 (3)0.048 (2)−0.026 (2)−0.0156 (18)−0.002 (2)
C160.042 (2)0.077 (3)0.059 (2)−0.032 (2)−0.0020 (19)0.004 (2)
C170.050 (2)0.057 (2)0.0376 (18)−0.0211 (18)0.0020 (16)0.0081 (15)
C180.0313 (16)0.0357 (16)0.0264 (14)−0.0056 (13)0.0012 (12)−0.0003 (12)
C190.0388 (17)0.0325 (15)0.0198 (13)−0.0013 (13)−0.0003 (12)0.0049 (11)
C200.0267 (14)0.0269 (13)0.0178 (12)−0.0006 (12)−0.0030 (11)−0.0003 (11)
C210.0373 (17)0.0278 (14)0.0199 (13)−0.0029 (13)−0.0048 (12)0.0023 (11)
C220.0287 (14)0.0243 (13)0.0179 (12)−0.0006 (12)0.0008 (11)−0.0001 (10)
O1W0.0625 (16)0.0376 (12)0.0384 (13)0.0087 (11)0.0125 (11)0.0014 (10)
O2W0.0822 (19)0.0437 (13)0.0294 (12)−0.0184 (13)−0.0089 (12)0.0003 (10)
Zn1—O11.937 (2)C7—H7A0.9300
Zn1—O4i1.9616 (19)C8—C91.415 (4)
Zn1—O3ii1.993 (2)C8—H8A0.9300
Zn1—O1W2.142 (2)C9—C101.419 (4)
Zn1—O2W2.150 (2)C10—C111.375 (4)
O1—C11.273 (3)C10—C121.500 (3)
O2—C11.259 (3)C12—C221.372 (4)
O3—C211.265 (4)C12—C131.431 (4)
O3—Zn1ii1.993 (2)C13—C141.410 (4)
O4—C211.247 (3)C13—C181.420 (4)
O4—Zn1iii1.9616 (19)C14—C151.367 (5)
O5—C111.364 (3)C14—H14A0.9300
O5—H5A0.8200C15—C161.399 (5)
O6—C221.361 (3)C15—H15A0.9300
O6—H6A0.8200C16—C171.355 (5)
C1—C21.495 (4)C16—H16A0.9300
C2—C31.366 (4)C17—C181.421 (4)
C2—C111.419 (4)C17—H17A0.9300
C3—C41.407 (4)C18—C191.403 (4)
C3—H3A0.9300C19—C201.371 (4)
C4—C51.412 (4)C19—H19A0.9300
C4—C91.427 (4)C20—C221.433 (3)
C5—C61.355 (4)C20—C211.486 (4)
C5—H5B0.9300O1W—H1WA0.8502
C6—C71.409 (5)O1W—H1WB0.8499
C6—H6B0.9300O2W—H2WA0.8500
C7—C81.362 (5)O2W—H2WB0.8500
O1—Zn1—O4i120.75 (10)C9—C10—C12121.7 (2)
O1—Zn1—O3ii104.14 (10)O5—C11—C10118.8 (2)
O4i—Zn1—O3ii134.89 (10)O5—C11—C2119.3 (2)
O1—Zn1—O1W89.35 (9)C10—C11—C2122.0 (3)
O4i—Zn1—O1W91.94 (9)C22—C12—C13120.0 (2)
O3ii—Zn1—O1W92.80 (9)C22—C12—C10120.2 (2)
O1—Zn1—O2W100.18 (9)C13—C12—C10119.8 (2)
O4i—Zn1—O2W86.36 (9)C14—C13—C18118.5 (3)
O3ii—Zn1—O2W81.39 (9)C14—C13—C12122.2 (3)
O1W—Zn1—O2W169.80 (9)C18—C13—C12119.3 (3)
C1—O1—Zn1122.6 (2)C15—C14—C13120.9 (3)
C21—O3—Zn1ii134.52 (19)C15—C14—H14A119.5
C21—O4—Zn1iii131.2 (2)C13—C14—H14A119.5
C11—O5—H5A109.5C14—C15—C16120.5 (3)
C22—O6—H6A109.5C14—C15—H15A119.7
O2—C1—O1123.5 (3)C16—C15—H15A119.7
O2—C1—C2119.5 (3)C17—C16—C15120.3 (3)
O1—C1—C2117.0 (3)C17—C16—H16A119.9
C3—C2—C11118.7 (3)C15—C16—H16A119.9
C3—C2—C1120.8 (2)C16—C17—C18120.9 (3)
C11—C2—C1120.5 (3)C16—C17—H17A119.6
C2—C3—C4121.8 (3)C18—C17—H17A119.6
C2—C3—H3A119.1C19—C18—C13118.7 (3)
C4—C3—H3A119.1C19—C18—C17122.5 (3)
C3—C4—C5122.2 (3)C13—C18—C17118.8 (3)
C3—C4—C9118.9 (3)C20—C19—C18122.4 (2)
C5—C4—C9118.9 (3)C20—C19—H19A118.8
C6—C5—C4121.7 (3)C18—C19—H19A118.8
C6—C5—H5B119.2C19—C20—C22118.7 (2)
C4—C5—H5B119.2C19—C20—C21119.4 (2)
C5—C6—C7119.6 (3)C22—C20—C21121.9 (2)
C5—C6—H6B120.2O4—C21—O3124.5 (3)
C7—C6—H6B120.2O4—C21—C20118.4 (3)
C8—C7—C6120.6 (3)O3—C21—C20117.0 (2)
C8—C7—H7A119.7O6—C22—C12117.9 (2)
C6—C7—H7A119.7O6—C22—C20121.3 (2)
C7—C8—C9121.2 (3)C12—C22—C20120.8 (2)
C7—C8—H8A119.4Zn1—O1W—H1WA119.0
C9—C8—H8A119.4Zn1—O1W—H1WB119.1
C8—C9—C10122.6 (3)H1WA—O1W—H1WB121.9
C8—C9—C4117.9 (3)Zn1—O2W—H2WA105.2
C10—C9—C4119.4 (2)Zn1—O2W—H2WB99.9
C11—C10—C9119.1 (2)H2WA—O2W—H2WB105.6
C11—C10—C12119.1 (2)
O4i—Zn1—O1—C1−126.7 (2)C9—C10—C12—C22102.1 (3)
O3ii—Zn1—O1—C148.7 (3)C11—C10—C12—C13100.1 (3)
O1W—Zn1—O1—C1141.4 (3)C9—C10—C12—C13−79.7 (3)
O2W—Zn1—O1—C1−34.9 (3)C22—C12—C13—C14−179.7 (3)
Zn1—O1—C1—O26.6 (5)C10—C12—C13—C142.1 (4)
Zn1—O1—C1—C2−174.6 (2)C22—C12—C13—C180.4 (4)
O2—C1—C2—C3−175.7 (3)C10—C12—C13—C18−177.7 (3)
O1—C1—C2—C35.3 (4)C18—C13—C14—C150.2 (5)
O2—C1—C2—C115.4 (4)C12—C13—C14—C15−179.7 (3)
O1—C1—C2—C11−173.6 (3)C13—C14—C15—C160.6 (6)
C11—C2—C3—C40.2 (4)C14—C15—C16—C17−1.3 (6)
C1—C2—C3—C4−178.7 (3)C15—C16—C17—C181.2 (6)
C2—C3—C4—C5−178.1 (3)C14—C13—C18—C19177.0 (3)
C2—C3—C4—C90.7 (4)C12—C13—C18—C19−3.1 (4)
C3—C4—C5—C6177.6 (3)C14—C13—C18—C17−0.3 (4)
C9—C4—C5—C6−1.3 (5)C12—C13—C18—C17179.6 (3)
C4—C5—C6—C71.5 (5)C16—C17—C18—C19−177.6 (3)
C5—C6—C7—C80.1 (5)C16—C17—C18—C13−0.4 (5)
C6—C7—C8—C9−2.0 (5)C13—C18—C19—C202.8 (4)
C7—C8—C9—C10−177.4 (3)C17—C18—C19—C20−180.0 (3)
C7—C8—C9—C42.2 (5)C18—C19—C20—C220.2 (4)
C3—C4—C9—C8−179.4 (3)C18—C19—C20—C21−177.1 (3)
C5—C4—C9—C8−0.6 (4)Zn1iii—O4—C21—O3−17.4 (5)
C3—C4—C9—C100.2 (4)Zn1iii—O4—C21—C20161.5 (2)
C5—C4—C9—C10179.0 (3)Zn1ii—O3—C21—O4−24.1 (5)
C8—C9—C10—C11177.6 (3)Zn1ii—O3—C21—C20157.0 (2)
C4—C9—C10—C11−1.9 (4)C19—C20—C21—O417.1 (4)
C8—C9—C10—C12−2.5 (4)C22—C20—C21—O4−160.1 (3)
C4—C9—C10—C12177.9 (3)C19—C20—C21—O3−163.9 (3)
C9—C10—C11—O5−178.0 (3)C22—C20—C21—O318.9 (4)
C12—C10—C11—O52.2 (4)C13—C12—C22—O6−178.4 (2)
C9—C10—C11—C22.9 (4)C10—C12—C22—O6−0.2 (4)
C12—C10—C11—C2−176.9 (3)C13—C12—C22—C202.6 (4)
C3—C2—C11—O5178.8 (3)C10—C12—C22—C20−179.2 (2)
C1—C2—C11—O5−2.3 (4)C19—C20—C22—O6178.1 (2)
C3—C2—C11—C10−2.0 (4)C21—C20—C22—O6−4.7 (4)
C1—C2—C11—C10176.9 (3)C19—C20—C22—C12−3.0 (4)
C11—C10—C12—C22−78.1 (3)C21—C20—C22—C12174.2 (3)
D—H···AD—HH···AD···AD—H···A
O2W—H2WB···O20.852.042.770 (3)144
O2W—H2WA···O5iv0.851.952.719 (3)150
O5—H5A···O20.821.772.517 (3)150
O1W—H1WB···O6v0.852.192.863 (3)136
O6—H6A···O30.821.892.607 (3)146
O1W—H1WA···O2Wvi0.852.323.137 (3)162
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O2W—H2WB⋯O20.852.042.770 (3)144
O2W—H2WA⋯O5i0.851.952.719 (3)150
O5—H5A⋯O20.821.772.517 (3)150
O1W—H1WB⋯O6ii0.852.192.863 (3)136
O6—H6A⋯O30.821.892.607 (3)146
O1W—H1WA⋯O2Wiii0.852.323.137 (3)162

Symmetry codes: (i) ; (ii) ; (iii) .

  2 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Syntheses, structures, photoluminescence, and theoretical studies of d(10) metal complexes of 2,2'-dihydroxy-[1,1']binaphthalenyl-3,3'-dicarboxylate.

Authors:  Shao-Liang Zheng; Jin-Hua Yang; Xiao-Lan Yu; Xiao-Ming Chen; Wing-Tak Wong
Journal:  Inorg Chem       Date:  2004-01-26       Impact factor: 5.165
  2 in total

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