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In the title complex, [Ni(C10H7NO4)(H2O)3]·H2O, a mononuclear nickel(II) compound, the NiII atom is six-coordinated in an octa­hedral geometry by the imine N, the phenolate O and a carboxyl O atom from the tridentate Schiff base ligand, and by three O atoms from three coordinated water mol­ecules. In the crystal structure, the mol­ecules are linked through inter­molecular O—H...O hydrogen bonds, forming a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030698/ez2018sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030698/ez2018Isup2.hkl
Contains datablock I

CCDC reference: 620959

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.092
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

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Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H5A .. H8A .. 1.15 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Triaqua[N-(5-formysalicylidene)glycinato(2-)-κ3O,N,O']nickel(II) monohydrate top
Crystal data top
[Ni(C10H7NO4)(H2O)3]·H2OF(000) = 1392
Mr = 335.92Dx = 1.684 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 834 reflections
a = 11.158 (4) Åθ = 3.3–26.6°
b = 7.674 (3) ŵ = 1.50 mm1
c = 30.950 (12) ÅT = 293 K
V = 2650.3 (18) Å3Block, green
Z = 80.15 × 0.10 × 0.08 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2886 independent reflections
Radiation source: fine-focus sealed tube2241 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
φ and ω scansθmax = 27.0°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1412
Tmin = 0.806, Tmax = 0.889k = 99
12108 measured reflectionsl = 3539
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0494P)2]
where P = (Fo2 + 2Fc2)/3
2886 reflections(Δ/σ)max = 0.002
213 parametersΔρmax = 0.43 e Å3
12 restraintsΔρmin = 0.37 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
Ni10.44377 (3)0.07437 (4)0.323284 (10)0.02386 (12)
N10.58027 (18)0.0460 (3)0.36467 (7)0.0255 (5)
O10.35615 (15)0.2257 (2)0.36581 (6)0.0318 (4)
O20.3782 (2)0.4080 (3)0.56583 (7)0.0630 (7)
O30.55797 (15)0.0752 (2)0.28476 (6)0.0313 (4)
O40.73976 (16)0.1914 (3)0.28256 (6)0.0376 (5)
O50.36678 (19)0.1535 (3)0.34426 (8)0.0465 (6)
O60.30500 (19)0.0830 (3)0.28062 (7)0.0401 (5)
O70.51648 (17)0.3003 (3)0.29450 (6)0.0326 (4)
O80.5237 (3)0.5860 (3)0.35183 (9)0.0593 (7)
C10.5797 (2)0.0860 (3)0.40467 (8)0.0296 (6)
H10.64550.05150.42100.036*
C20.4860 (2)0.1800 (3)0.42682 (8)0.0295 (6)
C30.5015 (3)0.2085 (4)0.47092 (8)0.0356 (6)
H30.56860.16140.48440.043*
C40.4216 (3)0.3036 (4)0.49553 (9)0.0380 (7)
C50.3227 (3)0.3775 (4)0.47493 (9)0.0405 (7)
H50.26900.44490.49070.049*
C60.3039 (2)0.3518 (4)0.43197 (9)0.0373 (7)
H60.23770.40390.41900.045*
C70.3814 (2)0.2487 (3)0.40612 (8)0.0282 (6)
C80.4431 (3)0.3292 (4)0.54141 (10)0.0488 (8)
H80.51260.28100.55290.059*
C90.6830 (2)0.0485 (3)0.34697 (8)0.0300 (6)
H9A0.70090.14780.36520.036*
H9B0.75260.02720.34680.036*
C100.6578 (2)0.1107 (3)0.30149 (8)0.0273 (6)
H5A0.409 (2)0.247 (3)0.3456 (11)0.045 (9)*
H5B0.2970 (15)0.184 (4)0.3481 (10)0.045 (9)*
H6A0.303 (3)0.161 (3)0.2608 (8)0.050 (10)*
H6B0.282 (4)0.010 (3)0.2681 (10)0.091 (15)*
H7A0.491 (3)0.342 (5)0.2709 (8)0.065 (11)*
H7B0.5902 (15)0.291 (4)0.2917 (9)0.044 (9)*
H8A0.446 (2)0.615 (9)0.352 (2)0.20 (3)*
H8B0.534 (6)0.553 (10)0.3781 (10)0.23 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.01866 (19)0.02883 (19)0.02410 (19)0.00108 (13)0.00130 (12)0.00110 (13)
N10.0205 (10)0.0291 (11)0.0270 (11)0.0015 (9)0.0001 (8)0.0038 (9)
O10.0253 (10)0.0425 (10)0.0276 (9)0.0095 (8)0.0030 (7)0.0045 (8)
O20.0616 (16)0.0918 (18)0.0357 (12)0.0088 (14)0.0070 (11)0.0192 (13)
O30.0247 (10)0.0414 (11)0.0279 (9)0.0059 (8)0.0024 (7)0.0056 (8)
O40.0254 (10)0.0485 (12)0.0388 (10)0.0081 (9)0.0016 (8)0.0136 (9)
O50.0250 (12)0.0361 (12)0.0784 (17)0.0031 (9)0.0105 (11)0.0128 (11)
O60.0394 (12)0.0424 (12)0.0386 (11)0.0023 (10)0.0154 (9)0.0024 (10)
O70.0256 (11)0.0381 (11)0.0341 (11)0.0017 (9)0.0006 (8)0.0070 (9)
O80.0621 (18)0.0513 (15)0.0646 (18)0.0076 (13)0.0088 (13)0.0011 (12)
C10.0244 (13)0.0339 (14)0.0306 (14)0.0022 (11)0.0060 (11)0.0000 (11)
C20.0293 (14)0.0324 (14)0.0267 (13)0.0015 (11)0.0003 (11)0.0021 (11)
C30.0369 (15)0.0412 (15)0.0286 (14)0.0017 (13)0.0033 (12)0.0006 (12)
C40.0423 (17)0.0434 (16)0.0285 (14)0.0027 (14)0.0032 (12)0.0050 (13)
C50.0359 (16)0.0466 (16)0.0391 (16)0.0043 (14)0.0084 (13)0.0125 (13)
C60.0293 (15)0.0468 (16)0.0358 (16)0.0100 (13)0.0003 (12)0.0058 (13)
C70.0263 (14)0.0294 (13)0.0288 (14)0.0025 (11)0.0001 (11)0.0025 (11)
C80.051 (2)0.060 (2)0.0352 (17)0.0008 (17)0.0027 (14)0.0053 (15)
C90.0200 (13)0.0356 (14)0.0344 (14)0.0025 (11)0.0023 (10)0.0059 (11)
C100.0245 (14)0.0277 (13)0.0297 (14)0.0014 (11)0.0013 (10)0.0020 (11)
Geometric parameters (Å, º) top
Ni1—N12.002 (2)O8—H8A0.89 (2)
Ni1—O12.0092 (18)O8—H8B0.86 (2)
Ni1—O62.036 (2)C1—C21.444 (4)
Ni1—O52.054 (2)C1—H10.9300
Ni1—O32.0889 (18)C2—C31.393 (3)
Ni1—O72.112 (2)C2—C71.432 (4)
N1—C11.275 (3)C3—C41.381 (4)
N1—C91.463 (3)C3—H30.9300
O1—C71.291 (3)C4—C51.395 (4)
O2—C81.209 (4)C4—C81.453 (4)
O3—C101.258 (3)C5—C61.360 (4)
O4—C101.251 (3)C5—H50.9300
O5—H5A0.857 (17)C6—C71.419 (4)
O5—H5B0.823 (17)C6—H60.9300
O6—H6A0.857 (17)C8—H80.9300
O6—H6B0.851 (18)C9—C101.513 (4)
O7—H7A0.846 (17)C9—H9A0.9700
O7—H7B0.831 (17)C9—H9B0.9700
N1—Ni1—O190.79 (8)C2—C1—H1117.1
N1—Ni1—O6175.62 (9)C3—C2—C7118.8 (2)
O1—Ni1—O692.06 (8)C3—C2—C1117.0 (2)
N1—Ni1—O591.34 (9)C7—C2—C1124.2 (2)
O1—Ni1—O594.68 (9)C4—C3—C2122.9 (3)
O6—Ni1—O585.11 (10)C4—C3—H3118.6
N1—Ni1—O380.87 (8)C2—C3—H3118.6
O1—Ni1—O3171.27 (7)C3—C4—C5118.3 (3)
O6—Ni1—O396.42 (8)C3—C4—C8120.2 (3)
O5—Ni1—O388.14 (9)C5—C4—C8121.5 (3)
N1—Ni1—O793.83 (8)C6—C5—C4120.6 (3)
O1—Ni1—O789.35 (8)C6—C5—H5119.7
O6—Ni1—O789.53 (9)C4—C5—H5119.7
O5—Ni1—O7173.40 (9)C5—C6—C7122.5 (3)
O3—Ni1—O788.63 (8)C5—C6—H6118.7
C1—N1—C9119.1 (2)C7—C6—H6118.7
C1—N1—Ni1126.25 (18)O1—C7—C6119.2 (2)
C9—N1—Ni1114.22 (15)O1—C7—C2124.0 (2)
C7—O1—Ni1127.30 (16)C6—C7—C2116.7 (2)
C10—O3—Ni1115.09 (16)O2—C8—C4125.4 (3)
Ni1—O5—H5A119.9 (19)O2—C8—H8117.3
Ni1—O5—H5B133 (2)C4—C8—H8117.3
H5A—O5—H5B106 (2)N1—C9—C10111.1 (2)
Ni1—O6—H6A121 (2)N1—C9—H9A109.4
Ni1—O6—H6B120 (3)C10—C9—H9A109.4
H6A—O6—H6B104 (2)N1—C9—H9B109.4
Ni1—O7—H7A123 (2)C10—C9—H9B109.4
Ni1—O7—H7B111 (2)H9A—C9—H9B108.0
H7A—O7—H7B107 (2)O4—C10—O3124.2 (2)
H8A—O8—H8B101 (3)O4—C10—C9117.2 (2)
N1—C1—C2125.8 (2)O3—C10—C9118.6 (2)
N1—C1—H1117.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O8—H8A···O5i0.89 (2)2.00 (5)2.668 (4)131 (6)
O7—H7B···O4ii0.83 (2)1.92 (2)2.745 (3)170 (3)
O5—H5A···O8iii0.86 (2)1.82 (2)2.668 (4)168 (3)
O8—H8B···O2iv0.86 (2)2.02 (4)2.774 (4)146 (7)
O5—H5B···O1v0.82 (2)1.92 (2)2.737 (3)170 (3)
O6—H6A···O4vi0.86 (2)1.82 (2)2.659 (3)166 (3)
O6—H6B···O4vii0.85 (2)2.15 (2)2.965 (3)160 (3)
O7—H7A···O3vi0.85 (2)1.92 (2)2.760 (3)175 (3)
Symmetry codes: (i) x, y+1, z; (ii) x+3/2, y+1/2, z; (iii) x, y1, z; (iv) x+1, y+1, z+1; (v) x+1/2, y1/2, z; (vi) x+1, y+1/2, z+1/2; (vii) x1/2, y, z+1/2.
 

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