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The title compound, [Ni(C7H5O2)2], exhibits a mononuclear structure in which the central NiII atom is located on an inversion centre and is coordinated by four O atoms from two salicylaldehyde ligands in a distorted square-planar geometry. The complex was obtained by the reaction of salicylaldehyde and nickel(II) nitrate hexa­hydrate in ethanol, using 3-amino-1,2-propane­diol as a growth-directing reagent.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012931/ng2026sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012931/ng2026Isup2.hkl
Contains datablock I

CCDC reference: 1179630

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.046
  • wR factor = 0.100
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 - C7 .. 9.23 su
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.04 From the CIF: _diffrn_reflns_theta_full 27.04 From the CIF: _reflns_number_total 1224 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1338 Completeness (_total/calc) 91.48% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni1 - O2 .. 9.85 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 O1 -NI1 -O1 -C1 0.00 0.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 O2 -NI1 -O2 -C7 4.00 0.00 3.666 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 1 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 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Siemens, 1990); cell refinement: XSCANS; data reduction: SHELXTL-Plus (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus; software used to prepare material for publication: SHELXL97.

Bis(2-formylphenolato-κ2O,O')nickel(II) top
Crystal data top
[Ni(C7H5O2)2]F(000) = 308
Mr = 300.93Dx = 1.644 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 12.934 (3) Åθ = 6.5–15°
b = 5.827 (1) ŵ = 1.60 mm1
c = 8.108 (2) ÅT = 293 K
β = 95.67 (3)°Block, red
V = 608.1 (2) Å30.24 × 0.21 × 0.16 mm
Z = 2
Data collection top
Siemens R3m
diffractometer
856 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.033
Graphite monochromatorθmax = 27.0°, θmin = 3.2°
ω scansh = 167
Absorption correction: ψ scan
(Kopfmann & Huber, 1968)
k = 57
Tmin = 0.688, Tmax = 0.774l = 109
2151 measured reflections2 standard reflections every 200 reflections
1224 independent reflections intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.046H-atom parameters constrained
wR(F2) = 0.100 w = 1/[σ2(Fo2) + (0.0158P)2 + 1.3629P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.032
1224 reflectionsΔρmax = 0.51 e Å3
89 parametersΔρmin = 0.39 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.001
Special details top

Experimental. IR data (ν, cm-1): 3303 (s), 1619 (versus), 1529 (s), 1448 (s), 1329 (m), 1219 (m), 1145 (w), 1117 (w), 902 (w), 812 (s), 754 (s), 497 (w), 463 (w). CH elemental analysis, calculated for NiC14H10O4: C 55.88, H 3.35%; found: C 55.96, H 3.29%.

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
Ni10.50000.50000.50000.0271 (3)
O10.59652 (19)0.6554 (4)0.6382 (3)0.0350 (7)
O20.5863 (2)0.2513 (6)0.4748 (4)0.0498 (8)
C10.6926 (3)0.5964 (7)0.6854 (4)0.0262 (8)
C20.7539 (3)0.7484 (7)0.7893 (4)0.0308 (9)
H2A0.72380.88900.82360.080*
C30.8556 (3)0.6964 (7)0.8423 (5)0.0366 (10)
H3A0.89660.80470.90980.080*
C40.9002 (3)0.4889 (9)0.7996 (5)0.0422 (10)
H4A0.97020.45060.84050.080*
C50.8416 (3)0.3405 (7)0.6985 (5)0.0352 (9)
H5A0.87190.19960.66520.080*
C60.7382 (3)0.3889 (7)0.6413 (4)0.0267 (8)
C70.6810 (3)0.2239 (7)0.5388 (4)0.0281 (8)
H7A0.71560.08330.51630.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0302 (4)0.0197 (4)0.0305 (4)0.0036 (4)0.0010 (2)0.0069 (4)
O10.0361 (15)0.0270 (15)0.0399 (15)0.0058 (12)0.0058 (12)0.0146 (12)
O20.059 (2)0.0371 (18)0.0535 (19)0.0057 (16)0.0049 (15)0.0079 (15)
C10.0324 (19)0.0227 (18)0.0236 (18)0.0026 (17)0.0031 (15)0.0016 (15)
C20.043 (2)0.023 (2)0.0259 (18)0.0032 (18)0.0017 (16)0.0019 (16)
C30.043 (2)0.032 (2)0.033 (2)0.012 (2)0.0021 (17)0.0004 (18)
C40.0356 (19)0.045 (3)0.045 (2)0.001 (2)0.0029 (16)0.005 (2)
C50.039 (2)0.033 (2)0.033 (2)0.0038 (19)0.0014 (17)0.0009 (18)
C60.0337 (19)0.024 (2)0.0229 (17)0.0011 (17)0.0049 (15)0.0015 (16)
C70.034 (2)0.021 (2)0.0293 (19)0.0053 (16)0.0028 (16)0.0022 (15)
Geometric parameters (Å, º) top
Ni1—O1i1.832 (2)C2—H2A0.9600
Ni1—O11.832 (2)C3—C41.397 (6)
Ni1—O21.853 (3)C3—H3A0.9600
Ni1—O2i1.853 (3)C4—C51.368 (6)
O1—C11.310 (4)C4—H4A0.9601
O2—C71.292 (5)C5—C61.401 (5)
C1—C61.407 (6)C5—H5A0.9600
C1—C21.412 (5)C6—C71.428 (5)
C2—C31.377 (6)C7—H7A0.9600
O1i—Ni1—O1180.0C2—C3—H3A119.3
O1i—Ni1—O285.83 (12)C4—C3—H3A119.5
O1—Ni1—O294.17 (12)C5—C4—C3118.6 (4)
O1i—Ni1—O2i94.17 (12)C5—C4—H4A120.5
O1—Ni1—O2i85.83 (12)C3—C4—H4A120.9
O2—Ni1—O2i180.0C4—C5—C6121.7 (4)
C1—O1—Ni1128.2 (2)C4—C5—H5A119.5
C7—O2—Ni1127.6 (3)C6—C5—H5A118.8
O1—C1—C6124.1 (3)C5—C6—C1120.0 (4)
O1—C1—C2118.1 (4)C5—C6—C7118.7 (4)
C6—C1—C2117.8 (3)C1—C6—C7121.3 (3)
C3—C2—C1120.8 (4)O2—C7—C6124.5 (4)
C3—C2—H2A120.0O2—C7—H7A118.0
C1—C2—H2A119.2C6—C7—H7A117.4
C2—C3—C4121.2 (4)
O1i—Ni1—O1—C11 (100)C2—C3—C4—C52.3 (6)
O2—Ni1—O1—C13.1 (3)C3—C4—C5—C61.8 (6)
O2i—Ni1—O1—C1176.9 (3)C4—C5—C6—C11.1 (6)
O1i—Ni1—O2—C7179.0 (3)C4—C5—C6—C7178.7 (4)
O1—Ni1—O2—C71.0 (3)O1—C1—C6—C5179.7 (4)
O2i—Ni1—O2—C738 (100)C2—C1—C6—C50.8 (5)
Ni1—O1—C1—C63.1 (5)O1—C1—C6—C70.1 (5)
Ni1—O1—C1—C2178.0 (2)C2—C1—C6—C7179.0 (3)
O1—C1—C2—C3179.7 (3)Ni1—O2—C7—C61.3 (6)
C6—C1—C2—C31.4 (5)C5—C6—C7—O2178.1 (4)
C1—C2—C3—C42.1 (6)C1—C6—C7—O22.2 (6)
Symmetry code: (i) x+1, y+1, z+1.
 

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