Download citation
Download citation
link to html
The title compound, [Ni(C8H5O3)2(C3H4N2)2(H2O)2], is isostructural with the manganese analogue. The Ni atom, which lies on a centre of inversion, is coordinated by two imidazole and two water ligands, as well as by the formyl­benzoate groups, in an all-trans octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034738/gd2008sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034738/gd2008Isup2.hkl
Contains datablock I

CCDC reference: 624526

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in main residue
  • R factor = 0.031
  • wR factor = 0.093
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.83 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.24 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT411_ALERT_2_C Short Inter H...H Contact H3 .. H3 .. 2.11 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 1 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: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

Diaquabis(4-formylbenzoato-κO)bis(1H-imidazole-κN3)nickel(II) top
Crystal data top
[Ni(C8H5O3)2(C3H4N2)2(H2O)2]Z = 1
Mr = 529.15F(000) = 274
Triclinic, P1Dx = 1.577 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.6143 (2) ÅCell parameters from 5152 reflections
b = 8.0757 (4) Åθ = 3.3–27.5°
c = 12.8208 (5) ŵ = 0.93 mm1
α = 73.995 (1)°T = 295 K
β = 86.114 (1)°Prism, green
γ = 87.038 (1)°0.35 × 0.26 × 0.18 mm
V = 557.14 (4) Å3
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
2542 independent reflections
Radiation source: fine-focus sealed tube2334 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 76
Tmin = 0.729, Tmax = 0.851k = 1010
5506 measured reflectionsl = 1516
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H atoms treated by a mixture of independent and constrained refinement
S = 1.21 w = 1/[σ2(Fo2) + (0.0555P)2 + 0.0472P]
where P = (Fo2 + 2Fc2)/3
2542 reflections(Δ/σ)max = 0.001
182 parametersΔρmax = 0.49 e Å3
3 restraintsΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.50000.50000.50000.02276 (12)
O10.7241 (2)0.47323 (17)0.63116 (10)0.0286 (3)
O20.4758 (3)0.5793 (2)0.74249 (12)0.0416 (4)
O31.1685 (6)0.1604 (5)1.1813 (2)0.0767 (12)0.689 (6)
O3A1.3700 (12)0.0707 (10)1.0979 (6)0.081 (3)0.311 (6)
O1W0.7955 (2)0.41274 (17)0.41889 (11)0.0292 (3)
H1A0.913 (3)0.477 (3)0.407 (2)0.043 (7)*
H1B0.726 (5)0.414 (4)0.3626 (16)0.068 (9)*
N10.5860 (3)0.75496 (19)0.43176 (12)0.0281 (3)
N20.5611 (4)1.0269 (2)0.33869 (16)0.0441 (4)
H2N0.499 (5)1.122 (2)0.302 (2)0.076 (10)*
C10.6538 (3)0.4907 (2)0.72391 (14)0.0271 (4)
C20.7970 (3)0.3938 (2)0.81926 (14)0.0287 (4)
C30.7213 (4)0.4041 (4)0.92230 (17)0.0503 (6)
H30.58260.46790.93140.060*
C40.8473 (5)0.3214 (4)1.01192 (18)0.0569 (7)
H40.79410.33001.08060.068*
C51.0528 (4)0.2260 (3)0.99891 (18)0.0432 (5)
C61.1278 (4)0.2120 (3)0.89689 (18)0.0424 (5)
H61.26540.14680.88830.051*
C71.0001 (4)0.2940 (3)0.80716 (16)0.0358 (4)
H71.05040.28210.73890.043*
C81.1956 (5)0.1417 (4)1.0935 (2)0.0624 (7)
H81.31920.06621.08220.075*0.689 (6)
H8A1.12720.14971.16010.075*0.311 (6)
C90.4578 (4)0.8743 (3)0.36526 (19)0.0431 (5)
H90.31330.85490.33990.052*
C100.7678 (4)1.0050 (3)0.3904 (2)0.0474 (5)
H100.87771.08860.38770.057*
C110.7816 (4)0.8377 (3)0.44631 (19)0.0440 (5)
H110.90690.78580.48890.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.02146 (17)0.02352 (18)0.02087 (17)0.00209 (11)0.00443 (11)0.00177 (12)
O10.0264 (6)0.0347 (7)0.0229 (6)0.0018 (5)0.0053 (5)0.0043 (5)
O20.0373 (7)0.0551 (9)0.0344 (7)0.0192 (7)0.0113 (6)0.0171 (7)
O30.087 (2)0.088 (2)0.0468 (18)0.0023 (18)0.0384 (16)0.0034 (15)
O3A0.059 (4)0.086 (5)0.078 (5)0.008 (3)0.041 (4)0.020 (4)
O1W0.0242 (6)0.0330 (7)0.0288 (7)0.0021 (5)0.0045 (5)0.0054 (5)
N10.0284 (7)0.0260 (8)0.0268 (7)0.0016 (6)0.0033 (6)0.0023 (6)
N20.0522 (11)0.0269 (9)0.0459 (10)0.0041 (8)0.0117 (9)0.0035 (8)
C10.0272 (8)0.0280 (9)0.0256 (8)0.0003 (7)0.0069 (7)0.0050 (7)
C20.0284 (8)0.0321 (9)0.0239 (8)0.0005 (7)0.0054 (7)0.0039 (7)
C30.0473 (12)0.0731 (17)0.0300 (10)0.0235 (12)0.0104 (10)0.0159 (11)
C40.0611 (15)0.0812 (19)0.0260 (10)0.0185 (14)0.0119 (10)0.0123 (11)
C50.0446 (11)0.0433 (12)0.0356 (11)0.0016 (9)0.0171 (9)0.0030 (9)
C60.0355 (10)0.0398 (11)0.0445 (12)0.0096 (9)0.0099 (9)0.0005 (9)
C70.0355 (10)0.0376 (11)0.0295 (9)0.0068 (8)0.0028 (8)0.0025 (8)
C80.0632 (17)0.0630 (17)0.0496 (16)0.0012 (13)0.0283 (13)0.0094 (13)
C90.0377 (10)0.0346 (11)0.0502 (12)0.0008 (8)0.0174 (10)0.0028 (9)
C100.0513 (12)0.0313 (11)0.0585 (14)0.0091 (9)0.0157 (11)0.0058 (10)
C110.0434 (11)0.0340 (11)0.0530 (13)0.0018 (9)0.0233 (10)0.0043 (10)
Geometric parameters (Å, º) top
Ni1—N12.071 (2)C2—C31.383 (3)
Ni1—N1i2.071 (2)C2—C71.387 (3)
Ni1—O1i2.125 (1)C3—C41.380 (3)
Ni1—O12.125 (1)C3—H30.9300
Ni1—O1W2.093 (1)C4—C51.380 (3)
Ni1—O1Wi2.093 (1)C4—H40.9300
O1—C11.270 (2)C5—C61.380 (3)
O2—C11.247 (2)C5—C81.483 (3)
O3—C81.175 (4)C6—C71.385 (3)
O3A—C81.105 (7)C6—H60.9300
O1W—H1A0.84 (1)C7—H70.9300
O1W—H1B0.84 (1)C8—H80.9300
N1—C91.316 (2)C8—H8A0.9300
N1—C111.364 (3)C9—H90.9300
N2—C91.337 (3)C10—C111.345 (3)
N2—C101.355 (3)C10—H100.9300
N2—H2N0.853 (10)C11—H110.9300
C1—C21.515 (2)
N1—Ni1—O192.51 (5)C4—C3—C2121.3 (2)
N1—Ni1—O1i87.49 (5)C4—C3—H3119.3
N1—Ni1—O1W91.77 (6)C2—C3—H3119.3
N1—Ni1—O1Wi88.23 (6)C3—C4—C5119.5 (2)
O1—Ni1—O1W86.61 (5)C3—C4—H4120.2
O1—Ni1—O1Wi93.39 (5)C5—C4—H4120.2
N1—Ni1—N1i180.0C6—C5—C4119.71 (18)
N1i—Ni1—O1i92.51 (5)C6—C5—C8119.9 (2)
N1i—Ni1—O187.49 (5)C4—C5—C8120.4 (2)
O1i—Ni1—O1180.000 (1)C5—C6—C7120.66 (19)
N1i—Ni1—O1W88.23 (6)C5—C6—H6119.7
O1i—Ni1—O1W93.39 (5)C7—C6—H6119.7
N1i—Ni1—O1Wi91.77 (6)C6—C7—C2119.91 (19)
O1i—Ni1—O1Wi86.61 (5)C6—C7—H7120.0
O1W—Ni1—O1Wi180.000 (1)C2—C7—H7120.0
C1—O1—Ni1124.71 (11)O3A—C8—C5130.6 (5)
Ni1—O1W—H1A114.6 (18)O3—C8—C5126.6 (3)
Ni1—O1W—H1B96 (2)O3—C8—H8116.7
H1A—O1W—H1B113 (3)C5—C8—H8116.7
C9—N1—C11104.70 (17)O3A—C8—H8A114.7
C9—N1—Ni1126.68 (14)C5—C8—H8A114.7
C11—N1—Ni1128.61 (13)N1—C9—N2111.56 (18)
C9—N2—C10107.33 (18)N1—C9—H9124.2
C9—N2—H2N125 (2)N2—C9—H9124.2
C10—N2—H2N127 (2)C11—C10—N2105.94 (19)
O2—C1—O1125.23 (16)C11—C10—H10127.0
O2—C1—C2117.84 (16)N2—C10—H10127.0
O1—C1—C2116.92 (15)C10—C11—N1110.47 (18)
C3—C2—C7118.81 (17)C10—C11—H11124.8
C3—C2—C1118.77 (17)N1—C11—H11124.8
C7—C2—C1122.42 (17)
N1—Ni1—O1—C195.58 (15)C2—C3—C4—C50.2 (4)
N1i—Ni1—O1—C184.42 (15)C3—C4—C5—C61.0 (4)
O1W—Ni1—O1—C1172.80 (15)C3—C4—C5—C8177.7 (3)
O1Wi—Ni1—O1—C17.20 (15)C4—C5—C6—C70.6 (4)
O1i—Ni1—N1—C923.13 (18)C8—C5—C6—C7178.2 (2)
O1—Ni1—N1—C9156.87 (18)C5—C6—C7—C21.1 (3)
O1W—Ni1—N1—C9116.44 (18)C3—C2—C7—C62.3 (3)
O1Wi—Ni1—N1—C963.56 (18)C1—C2—C7—C6178.19 (19)
O1i—Ni1—N1—C11158.23 (19)C6—C5—C8—O3A4.6 (8)
O1—Ni1—N1—C1121.77 (19)C4—C5—C8—O3A174.1 (7)
O1W—Ni1—N1—C1164.92 (19)C6—C5—C8—O3170.1 (3)
O1Wi—Ni1—N1—C11115.08 (19)C4—C5—C8—O38.7 (5)
Ni1—O1—C1—O225.9 (3)C11—N1—C9—N20.7 (3)
Ni1—O1—C1—C2153.26 (12)Ni1—N1—C9—N2178.17 (14)
O2—C1—C2—C31.6 (3)C10—N2—C9—N10.3 (3)
O1—C1—C2—C3177.6 (2)C9—N2—C10—C110.3 (3)
O2—C1—C2—C7178.90 (18)N2—C10—C11—N10.8 (3)
O1—C1—C2—C71.9 (3)C9—N1—C11—C100.9 (3)
C7—C2—C3—C41.9 (4)Ni1—N1—C11—C10177.94 (16)
C1—C2—C3—C4178.6 (2)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O1ii0.84 (1)2.10 (1)2.868 (2)153 (2)
O1W—H1B···O2i0.84 (1)1.81 (1)2.636 (2)169 (3)
N2—H2N···O2iii0.85 (1)2.33 (2)3.061 (2)144 (3)
N2—H2N···O3iv0.85 (1)2.45 (3)3.041 (3)127 (3)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+2, y+1, z+1; (iii) x+1, y+2, z+1; (iv) x1, y+1, z1.
 

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