Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title complex, [Ni(C9H7O5)2(H2O)4], a neutral mononuclear mol­ecule, consists of an NiII ion, a 3-carboxy­phenoxy­acetate (3-CPOAH-) ligand and four coordinated water mol­ecules. The NiII atom, located on a symmetry center, has octahedral coordination involving two oxo­acetate O atoms of two 3-CPOAH- ligands and four water mol­ecules. Intermolecular hydrogen bonds form a supramolecular network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803027442/br6128sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803027442/br6128Isup2.hkl
Contains datablock I

CCDC reference: 222737

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.034
  • wR factor = 0.084
  • Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
Author Response: ... the "_diffrn_reflns_theta_full" is 27.49

PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O1W      =       5.18 su
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.21
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C18 H22 Ni O14
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Tetraaqua[(3-carboxyphenoxy)acetato]nickel(II) top
Crystal data top
[Ni(C9H7O5)2(H2O)4]Z = 1
Mr = 521.07F(000) = 270
Triclinic, P1Dx = 1.682 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 4.9412 (10) ÅCell parameters from 5791 reflections
b = 5.7963 (12) Åθ = 3.4–27.5°
c = 18.362 (4) ŵ = 1.02 mm1
α = 96.94 (3)°T = 293 K
β = 94.82 (3)°Prism, green
γ = 97.91 (3)°0.32 × 0.30 × 0.30 mm
V = 514.36 (18) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2294 independent reflections
Radiation source: fine-focus sealed tube2076 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.4°
ω scansh = 56
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 77
Tmin = 0.721, Tmax = 0.735l = 2322
3641 measured reflections
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0498P)2 + 0.1735P]
where P = (Fo2 + 2Fc2)/3
2294 reflections(Δ/σ)max < 0.001
159 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.40 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
Ni11.50001.00000.50000.02405 (12)
O1W1.2304 (3)0.7002 (2)0.49699 (8)0.0322 (3)
H11A1.26280.63920.53420.048*
O2W1.7319 (3)0.8164 (2)0.42990 (8)0.0313 (3)
H12A1.65020.68310.41630.047*
O11.2548 (3)1.0770 (2)0.41237 (8)0.0318 (3)
O21.5293 (3)1.3674 (2)0.37313 (8)0.0329 (3)
O30.8983 (3)1.0266 (3)0.29526 (8)0.0343 (3)
O40.6974 (4)1.4407 (3)0.07318 (10)0.0536 (5)
O50.2958 (4)1.2462 (4)0.01941 (10)0.0586 (5)
H100.31331.35070.00700.088*
C11.3135 (4)1.2225 (3)0.36852 (10)0.0253 (4)
C21.1051 (4)1.2272 (3)0.30301 (11)0.0302 (4)
H2A1.02141.36900.31020.036*
H2B1.19711.22870.25840.036*
C30.7030 (4)1.0007 (4)0.23570 (11)0.0309 (4)
C40.4999 (5)0.8061 (4)0.22945 (13)0.0388 (5)
H40.50250.70130.26400.047*
C50.2924 (5)0.7685 (4)0.17125 (14)0.0461 (6)
H50.15520.63930.16750.055*
C60.2881 (5)0.9216 (4)0.11891 (13)0.0417 (5)
H60.14910.89590.08010.050*
C70.4925 (4)1.1126 (4)0.12507 (11)0.0347 (4)
C80.7013 (4)1.1546 (4)0.18354 (11)0.0337 (4)
H80.83751.28450.18740.040*
C90.4992 (4)1.2794 (4)0.06947 (12)0.0388 (5)
H12B1.820 (6)0.877 (5)0.4068 (16)0.052 (9)*
H11B1.084 (7)0.718 (6)0.4918 (18)0.064 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.02022 (17)0.02399 (18)0.02660 (19)0.00224 (11)0.00345 (12)0.00844 (12)
O1W0.0247 (7)0.0296 (7)0.0408 (9)0.0026 (5)0.0050 (6)0.0120 (6)
O2W0.0290 (7)0.0290 (7)0.0346 (8)0.0034 (5)0.0043 (6)0.0067 (6)
O10.0256 (7)0.0373 (7)0.0314 (7)0.0034 (5)0.0056 (5)0.0155 (6)
O20.0308 (7)0.0322 (7)0.0328 (8)0.0053 (5)0.0025 (6)0.0085 (6)
O30.0285 (7)0.0417 (8)0.0303 (7)0.0054 (6)0.0073 (5)0.0150 (6)
O40.0461 (9)0.0661 (11)0.0452 (10)0.0081 (8)0.0139 (8)0.0256 (8)
O50.0494 (10)0.0783 (13)0.0444 (10)0.0061 (9)0.0207 (8)0.0290 (9)
C10.0247 (8)0.0273 (8)0.0238 (9)0.0039 (7)0.0006 (7)0.0049 (7)
C20.0264 (9)0.0341 (10)0.0298 (10)0.0008 (7)0.0029 (7)0.0133 (8)
C30.0253 (9)0.0404 (10)0.0255 (10)0.0018 (8)0.0029 (7)0.0063 (8)
C40.0373 (11)0.0407 (11)0.0358 (11)0.0026 (9)0.0047 (9)0.0105 (9)
C50.0402 (12)0.0471 (13)0.0437 (13)0.0119 (10)0.0102 (10)0.0075 (10)
C60.0349 (11)0.0524 (13)0.0330 (11)0.0010 (9)0.0102 (9)0.0039 (9)
C70.0314 (10)0.0467 (12)0.0253 (10)0.0046 (8)0.0020 (8)0.0072 (8)
C80.0284 (9)0.0418 (11)0.0292 (10)0.0010 (8)0.0029 (8)0.0098 (8)
C90.0339 (11)0.0535 (13)0.0282 (11)0.0045 (9)0.0041 (8)0.0096 (9)
Geometric parameters (Å, º) top
Ni1—O1W2.0311 (15)O5—H100.8200
Ni1—O1Wi2.0311 (15)C1—C21.522 (2)
Ni1—O1i2.0617 (14)C2—H2A0.9700
Ni1—O12.0617 (14)C2—H2B0.9700
Ni1—O2Wi2.0870 (16)C3—C81.386 (3)
Ni1—O2W2.0870 (16)C3—C41.389 (3)
O1W—H11A0.8200C4—C51.392 (3)
O1W—H11B0.74 (3)C4—H40.9300
O2W—H12A0.8200C5—C61.386 (3)
O2W—H12B0.72 (3)C5—H50.9300
O1—C11.257 (2)C6—C71.379 (3)
O2—C11.254 (2)C6—H60.9300
O3—C31.376 (2)C7—C81.399 (3)
O3—C21.423 (2)C7—C91.488 (3)
O4—C91.249 (3)C8—H80.9300
O5—C91.281 (3)
O1W—Ni1—O1Wi180.00 (9)O3—C2—C1110.16 (15)
O1W—Ni1—O1i92.72 (6)O3—C2—H2A109.6
O1Wi—Ni1—O1i87.28 (6)C1—C2—H2A109.6
O1W—Ni1—O187.28 (6)O3—C2—H2B109.6
O1Wi—Ni1—O192.72 (6)C1—C2—H2B109.6
O1i—Ni1—O1180.000 (1)H2A—C2—H2B108.1
O1W—Ni1—O2Wi90.77 (6)O3—C3—C8123.84 (18)
O1Wi—Ni1—O2Wi89.23 (6)O3—C3—C4116.08 (18)
O1i—Ni1—O2Wi92.05 (6)C8—C3—C4120.08 (18)
O1—Ni1—O2Wi87.95 (6)C3—C4—C5119.7 (2)
O1W—Ni1—O2W89.23 (6)C3—C4—H4120.1
O1Wi—Ni1—O2W90.77 (6)C5—C4—H4120.1
O1i—Ni1—O2W87.95 (6)C6—C5—C4120.7 (2)
O1—Ni1—O2W92.05 (6)C6—C5—H5119.7
O2Wi—Ni1—O2W180.00 (7)C4—C5—H5119.7
Ni1—O1W—H11A109.5C7—C6—C5119.13 (19)
Ni1—O1W—H11B114 (3)C7—C6—H6120.4
H11A—O1W—H11B111.6C5—C6—H6120.4
Ni1—O2W—H12A109.5C6—C7—C8121.0 (2)
Ni1—O2W—H12B121 (2)C6—C7—C9121.05 (18)
H12A—O2W—H12B121.7C8—C7—C9117.93 (19)
C1—O1—Ni1128.35 (12)C3—C8—C7119.32 (19)
C3—O3—C2116.68 (15)C3—C8—H8120.3
C9—O5—H10109.5C7—C8—H8120.3
O2—C1—O1126.43 (17)O4—C9—O5123.6 (2)
O2—C1—C2115.63 (16)O4—C9—C7119.79 (18)
O1—C1—C2117.94 (16)O5—C9—C7116.6 (2)
O1W—Ni1—O1—C1162.87 (17)C3—C4—C5—C60.8 (4)
O1Wi—Ni1—O1—C117.13 (17)C4—C5—C6—C70.0 (4)
O2Wi—Ni1—O1—C1106.26 (17)C5—C6—C7—C80.6 (4)
O2W—Ni1—O1—C173.74 (17)C5—C6—C7—C9178.9 (2)
Ni1—O1—C1—O26.7 (3)O3—C3—C8—C7179.84 (19)
Ni1—O1—C1—C2173.47 (13)C4—C3—C8—C70.4 (3)
C3—O3—C2—C1176.67 (16)C6—C7—C8—C30.4 (3)
O2—C1—C2—O3168.14 (17)C9—C7—C8—C3179.13 (19)
O1—C1—C2—O312.0 (3)C6—C7—C9—O4174.6 (2)
C2—O3—C3—C81.2 (3)C8—C7—C9—O44.9 (3)
C2—O3—C3—C4179.02 (19)C6—C7—C9—O55.1 (3)
O3—C3—C4—C5179.2 (2)C8—C7—C9—O5175.3 (2)
C8—C3—C4—C51.0 (4)
Symmetry code: (i) x+3, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11A···O2i0.821.922.670 (2)152
O2W—H12A···O2ii0.821.902.704 (2)167
O5—H10···O4iii0.821.822.631 (3)171
O2W—H12B···O1iv0.72 (3)2.29 (3)2.871 (2)140 (3)
O2W—H12B···O3iv0.72 (3)2.36 (3)3.011 (2)152 (3)
O1W—H11B···O2Wv0.74 (3)2.18 (3)2.861 (2)153 (3)
Symmetry codes: (i) x+3, y+2, z+1; (ii) x, y1, z; (iii) x+1, y+3, z; (iv) x+1, y, z; (v) x1, y, z.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds