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The crystal structure of the title compound, [Ni(H2O)6][Cu(C12H11N2O4)]2·12H2O, consists of CuII complex anions, NiII complex cations and solvent water mol­ecules. The CuII ion is located on a general position and coordinated by a Schiff base ligand with a square-planar CuN2O2 geometry. The NiII ion is located on an inversion center and coordinated by six water mol­ecules in an octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021179/xu2047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021179/xu2047Isup2.hkl
Contains datablock I

CCDC reference: 613860

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.045
  • wR factor = 0.103
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H4A .. H6B .. 2.08 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - C12 .. 5.03 su PLAT417_ALERT_2_C Short Inter D-H..H-D H2A .. H8A .. 2.11 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H5B .. H6B .. 2.10 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H5B .. H8B .. 2.12 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 5 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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Hexaaquanickel(II) bis[[N-(2-hydroxybenzylidene)alanylglycinato]cuprate(II)] dodecahydrate top
Crystal data top
[Ni(H2O)6][Cu(C12H11N2O4)]2·12H2OF(000) = 2096
Mr = 1004.53Dx = 1.559 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2514 reflections
a = 28.314 (9) Åθ = 2.2–25.4°
b = 11.792 (4) ŵ = 1.51 mm1
c = 14.407 (5) ÅT = 298 K
β = 117.17 (1)°Block, violet
V = 4279 (3) Å30.30 × 0.20 × 0.15 mm
Z = 4
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
3879 independent reflections
Radiation source: sealed tube2660 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.078
φ and ω scansθmax = 25.2°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 3321
Tmin = 0.70, Tmax = 0.79k = 1414
10637 measured reflectionsl = 1217
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.103H-atom parameters constrained
S = 0.93 w = 1/[σ2(Fo2) + (0.0438P)2]
where P = (Fo2 + 2Fc2)/3
3879 reflections(Δ/σ)max = 0.001
261 parametersΔρmax = 0.64 e Å3
0 restraintsΔρmin = 0.41 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
Cu10.272086 (17)0.42142 (4)0.38253 (4)0.03454 (16)
Ni20.50000.50000.50000.02849 (19)
N10.20203 (11)0.3668 (3)0.3491 (3)0.0353 (8)
N20.24099 (11)0.5648 (2)0.3676 (3)0.0333 (8)
O10.30323 (9)0.2782 (2)0.3993 (2)0.0394 (7)
O20.16653 (10)0.6624 (2)0.3427 (2)0.0454 (7)
O30.33732 (9)0.5118 (2)0.4169 (2)0.0397 (7)
O40.36518 (10)0.6898 (2)0.4256 (2)0.0455 (7)
O1W0.45528 (9)0.4382 (2)0.3511 (2)0.0390 (7)
H1A0.42730.40450.33520.058*
H1B0.46710.40760.31430.058*
O2W0.46402 (9)0.6535 (2)0.4415 (2)0.0395 (7)
H2A0.47510.70270.49040.059*
H2B0.43080.64770.41730.059*
O3W0.55901 (10)0.5448 (2)0.4639 (2)0.0440 (7)
H3A0.56450.56060.40670.066*
H3B0.59220.53580.51510.066*
O4W0.50000.3089 (3)0.25000.0472 (10)
H4A0.52630.27500.28300.071*
O5W0.02810 (13)0.5118 (2)0.4040 (3)0.0726 (10)
H5A0.03580.47540.46030.109*
H5B0.01520.57020.41570.109*
O6W0.08810 (10)0.6859 (2)0.3932 (2)0.0547 (8)
H6A0.11360.67810.37880.082*
H6B0.06840.63290.36330.082*
O7W0.11828 (10)0.7802 (2)0.1629 (2)0.0516 (8)
H7A0.13320.74310.21970.077*
H7B0.13870.78270.13370.077*
O8W0.52861 (11)0.8376 (2)0.5323 (3)0.0606 (9)
H8A0.54260.79500.50850.091*
H8B0.55380.84890.59380.091*
O9W0.56560 (11)0.6435 (3)0.2986 (2)0.0650 (9)
H9D0.54900.60340.24450.098*
H9E0.55150.70920.28870.098*
O10W0.50000.8428 (4)0.25000.0796 (15)
H10A0.51360.87520.30940.119*
C10.27866 (15)0.1798 (3)0.3906 (3)0.0352 (9)
C20.30783 (16)0.0799 (3)0.4056 (3)0.0422 (10)
H20.34360.08490.42230.051*
C30.28549 (18)0.0252 (3)0.3964 (3)0.0472 (11)
H30.30640.08950.40710.057*
C40.23236 (18)0.0374 (4)0.3715 (3)0.0515 (12)
H40.21700.10870.36420.062*
C50.20300 (17)0.0604 (3)0.3579 (3)0.0482 (11)
H50.16740.05370.34230.058*
C60.22447 (14)0.1686 (3)0.3665 (3)0.0361 (10)
C70.18934 (15)0.2631 (3)0.3488 (3)0.0404 (10)
H70.15470.24740.33630.048*
C80.16325 (14)0.4590 (3)0.3298 (3)0.0415 (11)
H80.15020.45160.38180.050*
C90.11613 (16)0.4506 (4)0.2241 (4)0.0638 (15)
H9A0.12790.45270.17130.096*
H9B0.09260.51320.21440.096*
H9C0.09780.38070.21900.096*
C100.19147 (14)0.5722 (3)0.3480 (3)0.0349 (9)
C110.27529 (13)0.6618 (3)0.3883 (3)0.0369 (9)
H11A0.27680.70400.44740.044*
H11B0.26190.71160.32810.044*
C120.33018 (14)0.6190 (3)0.4119 (3)0.0364 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0235 (3)0.0310 (3)0.0491 (3)0.0021 (2)0.0165 (2)0.0021 (2)
Ni20.0236 (4)0.0284 (4)0.0363 (4)0.0001 (3)0.0160 (3)0.0013 (3)
N10.0226 (16)0.0364 (18)0.049 (2)0.0033 (14)0.0180 (15)0.0048 (16)
N20.0251 (17)0.0265 (17)0.049 (2)0.0022 (13)0.0177 (15)0.0042 (15)
O10.0277 (14)0.0274 (14)0.066 (2)0.0019 (11)0.0242 (14)0.0026 (13)
O20.0372 (16)0.0387 (16)0.068 (2)0.0128 (13)0.0304 (15)0.0087 (15)
O30.0260 (14)0.0301 (15)0.062 (2)0.0008 (11)0.0191 (14)0.0039 (13)
O40.0315 (15)0.0384 (16)0.067 (2)0.0079 (13)0.0232 (14)0.0077 (14)
O1W0.0315 (14)0.0433 (16)0.0435 (18)0.0078 (12)0.0183 (13)0.0110 (13)
O2W0.0308 (14)0.0322 (14)0.0564 (19)0.0015 (12)0.0206 (14)0.0031 (13)
O3W0.0257 (14)0.0611 (18)0.0500 (19)0.0065 (13)0.0216 (14)0.0130 (15)
O4W0.040 (2)0.048 (2)0.060 (3)0.0000.028 (2)0.000
O5W0.084 (2)0.054 (2)0.089 (3)0.0024 (18)0.047 (2)0.0042 (19)
O6W0.0349 (16)0.0572 (19)0.077 (2)0.0063 (14)0.0304 (16)0.0114 (16)
O7W0.0437 (16)0.0541 (18)0.066 (2)0.0128 (14)0.0324 (16)0.0208 (16)
O8W0.0449 (17)0.0461 (18)0.086 (3)0.0082 (15)0.0257 (17)0.0100 (17)
O9W0.0557 (19)0.088 (2)0.055 (2)0.0064 (18)0.0286 (17)0.0052 (19)
O10W0.100 (4)0.069 (3)0.077 (4)0.0000.046 (3)0.000
C10.039 (2)0.030 (2)0.037 (2)0.0013 (17)0.0178 (19)0.0007 (18)
C20.041 (2)0.038 (2)0.051 (3)0.0039 (19)0.024 (2)0.002 (2)
C30.058 (3)0.032 (2)0.058 (3)0.008 (2)0.032 (2)0.003 (2)
C40.059 (3)0.034 (2)0.058 (3)0.003 (2)0.024 (3)0.007 (2)
C50.039 (2)0.048 (3)0.056 (3)0.004 (2)0.021 (2)0.010 (2)
C60.033 (2)0.034 (2)0.041 (3)0.0018 (17)0.0165 (19)0.0025 (18)
C70.029 (2)0.046 (3)0.048 (3)0.0028 (18)0.019 (2)0.008 (2)
C80.023 (2)0.044 (2)0.060 (3)0.0060 (17)0.021 (2)0.008 (2)
C90.032 (2)0.058 (3)0.081 (4)0.001 (2)0.008 (2)0.013 (3)
C100.028 (2)0.036 (2)0.041 (3)0.0066 (18)0.0154 (18)0.0061 (19)
C110.031 (2)0.032 (2)0.047 (3)0.0028 (17)0.0179 (19)0.0035 (19)
C120.025 (2)0.045 (2)0.038 (3)0.0006 (18)0.0128 (18)0.0070 (19)
Geometric parameters (Å, º) top
Cu1—O11.870 (2)O7W—H7A0.8513
Cu1—O31.989 (2)O7W—H7B0.8576
Cu1—N11.926 (3)O8W—H8A0.8082
Cu1—N21.873 (3)O8W—H8B0.8569
Ni2—O1W2.063 (3)O9W—H9D0.8467
Ni2—O1Wi2.063 (3)O9W—H9E0.8535
Ni2—O2W2.059 (2)O10W—H10A0.8519
Ni2—O2Wi2.059 (2)C1—C21.397 (5)
Ni2—O3Wi2.033 (2)C1—C61.416 (5)
Ni2—O3W2.033 (2)C2—C31.370 (5)
N1—C71.274 (5)C2—H20.9300
N1—C81.478 (4)C3—C41.385 (6)
N2—C101.301 (4)C3—H30.9300
N2—C111.440 (4)C4—C51.382 (6)
O1—C11.329 (4)C4—H40.9300
O2—C101.260 (4)C5—C61.395 (5)
O3—C121.278 (4)C5—H50.9300
O4—C121.240 (4)C6—C71.437 (5)
O1W—H1A0.8209C7—H70.9300
O1W—H1B0.8270C8—C91.501 (6)
O2W—H2A0.8545C8—C101.516 (5)
O2W—H2B0.8434C8—H80.9800
O3W—H3A0.9255C9—H9A0.9600
O3W—H3B0.8973C9—H9B0.9600
O4W—H4A0.7850C9—H9C0.9600
O5W—H5A0.8535C11—C121.517 (5)
O5W—H5B0.8333C11—H11A0.9700
O6W—H6A0.8436C11—H11B0.9700
O6W—H6B0.8173
O1—Cu1—N2179.22 (14)O1—C1—C6124.5 (3)
O1—Cu1—N195.82 (12)C2—C1—C6117.2 (3)
N2—Cu1—N184.07 (13)C3—C2—C1122.2 (4)
O1—Cu1—O397.02 (10)C3—C2—H2118.9
N2—Cu1—O383.07 (12)C1—C2—H2118.9
N1—Cu1—O3167.07 (11)C2—C3—C4121.2 (4)
O3Wi—Ni2—O3W180.00 (5)C2—C3—H3119.4
O3Wi—Ni2—O2W91.27 (10)C4—C3—H3119.4
O3W—Ni2—O2W88.73 (10)C5—C4—C3117.5 (4)
O3Wi—Ni2—O2Wi88.73 (10)C5—C4—H4121.2
O3W—Ni2—O2Wi91.27 (10)C3—C4—H4121.2
O2W—Ni2—O2Wi180.000 (1)C4—C5—C6122.8 (4)
O3Wi—Ni2—O1W89.33 (11)C4—C5—H5118.6
O3W—Ni2—O1W90.67 (11)C6—C5—H5118.6
O2W—Ni2—O1W86.03 (10)C5—C6—C1119.1 (4)
O2Wi—Ni2—O1W93.97 (10)C5—C6—C7117.1 (4)
O3Wi—Ni2—O1Wi90.67 (11)C1—C6—C7123.8 (3)
O3W—Ni2—O1Wi89.33 (11)N1—C7—C6124.9 (3)
O2W—Ni2—O1Wi93.97 (10)N1—C7—H7117.5
O2Wi—Ni2—O1Wi86.03 (10)C6—C7—H7117.5
O1W—Ni2—O1Wi180.000 (1)N1—C8—C9112.5 (4)
C7—N1—C8121.4 (3)N1—C8—C10109.1 (3)
C7—N1—Cu1125.4 (3)C9—C8—C10112.8 (3)
C8—N1—Cu1113.1 (2)N1—C8—H8107.4
C10—N2—C11123.3 (3)C9—C8—H8107.4
C10—N2—Cu1119.3 (3)C10—C8—H8107.4
C11—N2—Cu1117.1 (2)C8—C9—H9A109.5
C1—O1—Cu1125.5 (2)C8—C9—H9B109.5
C12—O3—Cu1114.3 (2)H9A—C9—H9B109.5
Ni2—O1W—H1A121.1C8—C9—H9C109.5
Ni2—O1W—H1B125.8H9A—C9—H9C109.5
H1A—O1W—H1B103.4H9B—C9—H9C109.5
Ni2—O2W—H2A109.5O2—C10—N2126.1 (3)
Ni2—O2W—H2B110.4O2—C10—C8119.8 (3)
H2A—O2W—H2B108.4N2—C10—C8114.1 (3)
Ni2—O3W—H3A140.6N2—C11—C12107.9 (3)
Ni2—O3W—H3B115.7N2—C11—H11A110.1
H3A—O3W—H3B102.5C12—C11—H11A110.1
H5A—O5W—H5B99.6N2—C11—H11B110.1
H6A—O6W—H6B104.0C12—C11—H11B110.1
H7A—O7W—H7B109.9H11A—C11—H11B108.4
H8A—O8W—H8B101.5O4—C12—O3124.2 (3)
H9D—O9W—H9E109.4O4—C12—C11118.3 (3)
O1—C1—C2118.3 (3)O3—C12—C11117.5 (3)
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···O7Wii0.821.962.732 (4)156
O1W—H1B···O4W0.831.972.781 (3)168
O2W—H2A···O8W0.852.092.754 (4)135
O2W—H2B···O40.841.982.735 (4)149
O3W—H3A···O9W0.921.852.733 (4)159
O3W—H3B···O3i0.901.862.722 (4)159
O4W—H4A···O6Wiii0.792.042.808 (3)167
O5W—H5A···O8Wiv0.851.992.759 (5)150
O5W—H5B···O8Wv0.832.032.814 (5)156
O6W—H6A···O20.841.812.648 (4)178
O6W—H6B···O5W0.822.072.714 (4)135
O7W—H7A···O20.851.852.697 (4)179
O7W—H7B···O1vi0.861.912.750 (4)166
O8W—H8B···O7Wvii0.862.232.748 (5)119
O9W—H9D···O1Wviii0.852.363.114 (4)149
O9W—H9E···O10W0.852.042.877 (5)165
O10W—H10A···O5Wix0.852.032.813 (5)153
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1/2, y1/2, z+1/2; (iii) x+1/2, y1/2, z; (iv) x1/2, y1/2, z; (v) x+1/2, y+3/2, z+1; (vi) x+1/2, y+1/2, z+1/2; (vii) x+1/2, y+3/2, z+1/2; (viii) x+1, y, z+1/2; (ix) x+1/2, y+1/2, z.
 

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