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In the title compound, [Cd(H2O)6][Cu(C12H11N2O4)]2·12H2O, the Cd2+ ion lies on an inversion center and the coordination by six aqua ligands is slightly distorted octa­hedral. The CuII atom has a square-planar coordination with two N and two O atoms of the tetra­dentate Schiff base ligand L3−, which was derived from alanylglycine and salicylaldehyde. The [Cd(H2O)6]2+ cations and [CuL] anions each form columns along the c axis; these are well segregated from each other.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602229X/ob2027sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680602229X/ob2027Isup2.hkl
Contains datablock I

CCDC reference: 613789

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.041
  • wR factor = 0.096
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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.

Hexaaquacadmium(II) bis{[N-(2-oxidobenzylidene)alanylglycinato]cuprate(II)} dodecahydrate top
Crystal data top
[Cd(H2O)6][Cu(C12H11N2O4)]2·12H2OF(000) = 2176
Mr = 1058.22Dx = 1.605 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2532 reflections
a = 28.635 (5) Åθ = 2.2–22.0°
b = 11.815 (2) ŵ = 1.53 mm1
c = 14.584 (3) ÅT = 298 K
β = 117.458 (3)°Block, violet
V = 4378.2 (13) Å30.30 × 0.20 × 0.15 mm
Z = 4
Data collection top
Bruker SMART APEX CCD
diffractometer
3893 independent reflections
Radiation source: sealed tube2766 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.065
φ and ω scansθmax = 25.1°, θmin = 1.9°
Absorption correction: multi-scan
(SHELXTL; Bruker, 2000)
h = 3234
Tmin = 0.70, Tmax = 0.79k = 1314
10785 measured reflectionsl = 1712
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0328P)2]
where P = (Fo2 + 2Fc2)/3
3893 reflections(Δ/σ)max < 0.001
261 parametersΔρmax = 0.79 e Å3
0 restraintsΔρmin = 0.56 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
Cu0.72880 (2)0.42398 (4)0.61928 (5)0.03845 (17)
Cd0.50000.50000.50000.03851 (15)
C10.72121 (17)0.1831 (3)0.6100 (4)0.0390 (11)
C20.69253 (19)0.0844 (4)0.5960 (4)0.0450 (12)
H20.65730.08970.58080.054*
C30.7144 (2)0.0217 (4)0.6038 (4)0.0538 (14)
H30.69390.08590.59420.065*
C40.7666 (2)0.0329 (4)0.6258 (4)0.0572 (15)
H40.78160.10400.63180.069*
C50.79542 (19)0.0627 (4)0.6385 (4)0.0521 (13)
H50.83030.05550.65180.063*
C60.77477 (17)0.1709 (4)0.6326 (3)0.0394 (12)
C70.80961 (17)0.2654 (4)0.6491 (4)0.0448 (12)
H70.84350.24930.65950.054*
C80.83646 (17)0.4600 (4)0.6678 (4)0.0418 (12)
H80.84900.45190.61590.050*
C90.88370 (18)0.4514 (4)0.7739 (4)0.0629 (16)
H9A0.87190.44780.82570.094*
H9B0.90570.51660.78580.094*
H9C0.90330.38420.77730.094*
C100.80885 (17)0.5735 (4)0.6509 (4)0.0377 (11)
C110.72636 (16)0.6646 (4)0.6133 (4)0.0423 (12)
H11A0.72470.70670.55480.051*
H11B0.74020.71410.67320.051*
C120.67171 (17)0.6223 (4)0.5905 (4)0.0393 (11)
N10.79790 (13)0.3690 (3)0.6507 (3)0.0376 (9)
N20.75980 (14)0.5668 (3)0.6330 (3)0.0392 (9)
O10.69782 (11)0.2811 (2)0.6041 (3)0.0464 (9)
O20.83367 (11)0.6633 (2)0.6549 (3)0.0492 (9)
O30.66478 (11)0.5154 (2)0.5866 (3)0.0438 (8)
O40.63717 (12)0.6933 (2)0.5760 (3)0.0512 (9)
O1W0.56452 (12)0.4519 (3)0.4613 (3)0.0630 (10)
H1A0.58980.42350.51460.095*
H1B0.55300.40320.41300.095*
O2W0.44992 (12)0.5641 (2)0.3340 (2)0.0491 (8)
H2A0.45620.63380.33060.074*
H2B0.41750.55540.31700.074*
O3W0.45982 (11)0.3320 (2)0.4351 (3)0.0491 (9)
H3A0.47100.28260.48290.074*
H3B0.42680.33970.41160.074*
O4W0.56683 (13)0.3468 (3)0.2997 (3)0.0669 (10)
H4A0.56280.28780.26330.100*
H4B0.56020.40520.26180.100*
O5W0.50000.6942 (3)0.25000.0559 (13)
H5A0.52580.66620.30270.067*
O6W0.46974 (13)0.8411 (3)0.4632 (3)0.0631 (10)
H6A0.47650.84250.52640.076*
H6B0.44400.79680.42990.095*
O7W0.50000.8450 (5)0.75000.0849 (18)
H7A0.48110.89950.71380.102*
O8W0.38055 (11)0.7233 (3)0.3348 (3)0.0548 (9)
H8A0.36180.74720.27360.082*
H8B0.36080.69390.35740.082*
O9W0.41219 (12)0.1809 (3)0.6080 (3)0.0598 (10)
H9D0.40670.21890.65150.090*
H9E0.38680.19070.54780.090*
O10W0.47214 (14)0.0103 (3)0.5947 (3)0.0749 (12)
H10A0.48650.04350.56240.112*
H10B0.44610.04920.58980.090*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0246 (3)0.0348 (3)0.0528 (4)0.0022 (2)0.0151 (3)0.0017 (3)
Cd0.0299 (3)0.0389 (3)0.0456 (3)0.0001 (2)0.0165 (2)0.0003 (3)
C10.039 (3)0.037 (3)0.040 (3)0.002 (2)0.018 (2)0.002 (2)
C20.044 (3)0.039 (3)0.056 (3)0.007 (2)0.027 (3)0.004 (3)
C30.065 (4)0.040 (3)0.058 (3)0.012 (3)0.030 (3)0.004 (3)
C40.059 (4)0.041 (3)0.066 (4)0.008 (2)0.024 (3)0.002 (3)
C50.042 (3)0.046 (3)0.066 (4)0.002 (2)0.023 (3)0.010 (3)
C60.036 (3)0.036 (3)0.041 (3)0.001 (2)0.013 (2)0.006 (2)
C70.029 (3)0.048 (3)0.052 (3)0.003 (2)0.014 (2)0.006 (3)
C80.030 (3)0.045 (3)0.051 (3)0.008 (2)0.019 (2)0.007 (2)
C90.031 (3)0.060 (3)0.077 (4)0.001 (2)0.008 (3)0.008 (3)
C100.031 (3)0.043 (3)0.041 (3)0.002 (2)0.018 (2)0.006 (2)
C110.031 (3)0.041 (3)0.052 (3)0.001 (2)0.016 (2)0.004 (3)
C120.028 (3)0.046 (3)0.040 (3)0.001 (2)0.012 (2)0.006 (2)
N10.022 (2)0.042 (2)0.045 (2)0.0025 (17)0.0123 (18)0.004 (2)
N20.028 (2)0.034 (2)0.053 (3)0.0000 (17)0.0159 (19)0.0021 (19)
O10.0290 (18)0.0363 (17)0.073 (2)0.0012 (14)0.0230 (18)0.0023 (18)
O20.0373 (19)0.0408 (18)0.072 (2)0.0122 (16)0.0278 (19)0.0093 (18)
O30.0268 (17)0.0365 (18)0.065 (2)0.0018 (14)0.0184 (16)0.0048 (17)
O40.0325 (19)0.0459 (19)0.072 (3)0.0078 (16)0.0218 (18)0.0085 (19)
O1W0.0306 (19)0.091 (3)0.065 (2)0.0051 (18)0.0206 (19)0.029 (2)
O2W0.0414 (19)0.0478 (18)0.054 (2)0.0050 (16)0.0186 (17)0.0104 (18)
O3W0.0370 (19)0.0392 (17)0.067 (2)0.0002 (15)0.0206 (18)0.0075 (18)
O4W0.063 (2)0.080 (3)0.058 (2)0.011 (2)0.029 (2)0.007 (2)
O5W0.056 (3)0.050 (3)0.067 (3)0.0000.033 (3)0.000
O6W0.050 (2)0.056 (2)0.078 (3)0.0024 (18)0.024 (2)0.000 (2)
O7W0.089 (4)0.066 (3)0.094 (5)0.0000.037 (4)0.000
O8W0.0372 (19)0.060 (2)0.068 (2)0.0079 (17)0.0244 (19)0.017 (2)
O9W0.043 (2)0.066 (2)0.074 (3)0.0107 (17)0.030 (2)0.011 (2)
O10W0.076 (3)0.062 (2)0.102 (3)0.009 (2)0.054 (3)0.004 (2)
Geometric parameters (Å, º) top
Cu—O11.872 (3)C9—H9B0.9600
Cu—N21.874 (3)C9—H9C0.9600
Cu—N11.926 (3)C10—O21.264 (5)
Cu—O31.987 (3)C10—N21.307 (5)
Cd—O1W2.240 (3)C11—N21.443 (5)
Cd—O1Wi2.240 (3)C11—C121.526 (5)
Cd—O3Wi2.270 (3)C11—H11A0.9700
Cd—O3W2.270 (3)C11—H11B0.9700
Cd—O2Wi2.300 (3)C12—O41.239 (5)
Cd—O2W2.300 (3)C12—O31.276 (5)
C1—O11.321 (5)O1W—H1A0.8500
C1—C21.387 (6)O1W—H1B0.8501
C1—C61.420 (6)O2W—H2A0.8499
C2—C31.382 (6)O2W—H2B0.8499
C2—H20.9300O3W—H3A0.8499
C3—C41.382 (7)O3W—H3B0.8501
C3—H30.9300O4W—H4A0.8501
C4—C51.359 (6)O4W—H4B0.8500
C4—H40.9300O5W—H5A0.8500
C5—C61.395 (6)O6W—H6A0.8501
C5—H50.9300O6W—H6B0.8499
C6—C71.442 (6)O7W—H7A0.8499
C7—N11.272 (5)O8W—H8A0.8500
C7—H70.9300O8W—H8B0.8501
C8—N11.477 (5)O9W—H9D0.8501
C8—C101.517 (6)O9W—H9E0.8500
C8—C91.518 (6)O10W—H10A0.8499
C8—H80.9800O10W—H10B0.8501
C9—H9A0.9600
O1—Cu—N2179.37 (16)C10—C8—C9112.2 (4)
O1—Cu—N195.91 (14)N1—C8—H8108.0
N2—Cu—N183.93 (15)C10—C8—H8108.0
O1—Cu—O397.30 (12)C9—C8—H8108.0
N2—Cu—O382.85 (13)C8—C9—H9A109.5
N1—Cu—O3166.70 (13)C8—C9—H9B109.5
O1W—Cd—O1Wi180.000 (1)H9A—C9—H9B109.5
O1W—Cd—O3Wi90.48 (11)C8—C9—H9C109.5
O1Wi—Cd—O3Wi89.52 (11)H9A—C9—H9C109.5
O1W—Cd—O3W89.52 (11)H9B—C9—H9C109.5
O1Wi—Cd—O3W90.48 (11)O2—C10—N2126.1 (4)
O3Wi—Cd—O3W180.0O2—C10—C8119.7 (4)
O1W—Cd—O2Wi89.75 (12)N2—C10—C8114.2 (4)
O1Wi—Cd—O2Wi90.25 (12)N2—C11—C12107.5 (3)
O3Wi—Cd—O2Wi84.19 (11)N2—C11—H11A110.2
O3W—Cd—O2Wi95.81 (11)C12—C11—H11A110.2
O1W—Cd—O2W90.25 (12)N2—C11—H11B110.2
O1Wi—Cd—O2W89.75 (12)C12—C11—H11B110.2
O3Wi—Cd—O2W95.81 (11)H11A—C11—H11B108.5
O3W—Cd—O2W84.19 (11)O4—C12—O3124.6 (4)
O2Wi—Cd—O2W180.000 (1)O4—C12—C11118.3 (4)
O1—C1—C2118.7 (4)O3—C12—C11117.2 (4)
O1—C1—C6124.5 (4)C7—N1—C8121.4 (4)
C2—C1—C6116.8 (4)C7—N1—Cu124.8 (3)
C3—C2—C1122.4 (4)C8—N1—Cu113.6 (3)
C3—C2—H2118.8C10—N2—C11123.0 (4)
C1—C2—H2118.8C10—N2—Cu119.2 (3)
C2—C3—C4120.4 (5)C11—N2—Cu117.5 (3)
C2—C3—H3119.8C1—O1—Cu125.8 (3)
C4—C3—H3119.8C12—O3—Cu114.8 (3)
C5—C4—C3118.4 (5)Cd—O1W—H1A108.8
C5—C4—H4120.8Cd—O1W—H1B109.2
C3—C4—H4120.8H1A—O1W—H1B109.5
C4—C5—C6122.7 (5)Cd—O2W—H2A109.5
C4—C5—H5118.7Cd—O2W—H2B109.5
C6—C5—H5118.7H2A—O2W—H2B109.5
C5—C6—C1119.3 (4)Cd—O3W—H3A109.3
C5—C6—C7117.3 (4)Cd—O3W—H3B109.3
C1—C6—C7123.4 (4)H3A—O3W—H3B109.5
N1—C7—C6125.5 (4)H4A—O4W—H4B109.5
N1—C7—H7117.3H6A—O6W—H6B109.5
C6—C7—H7117.3H8A—O8W—H8B109.5
N1—C8—C10108.8 (3)H9D—O9W—H9E109.5
N1—C8—C9111.6 (4)H10A—O10W—H10B109.5
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···O30.852.192.703 (4)118
O1W—H1B···O4W0.851.982.692 (5)140
O2W—H2A···O5W0.852.202.746 (4)122
O2W—H2B···O8W0.852.322.740 (4)111
O3W—H3A···O6Wi0.852.102.774 (4)136
O3W—H3B···O4i0.851.962.723 (4)149
O4W—H4A···O7Wi0.852.332.836 (6)119
O4W—H4A···O7Wii0.852.332.836 (6)119
O4W—H4B···O2Wiii0.852.283.124 (5)175
O5W—H5A···O9Wi0.852.452.826 (4)108
O6W—H6A···O10Wiv0.852.252.750 (5)118
O6W—H6B···O8W0.851.912.749 (5)168
O7W—H7A···O10Wiv0.852.102.813 (5)142
O8W—H8A···O2v0.851.862.689 (5)163
O8W—H8B···O1i0.852.022.771 (4)147
O9W—H9D···O2vi0.852.212.643 (4)111
O9W—H9E···O4i0.852.112.812 (5)139
O10W—H10A···O6Wi0.852.002.803 (5)157
O10W—H10B···O9W0.851.922.711 (4)155
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z1/2; (iii) x+1, y, z+1/2; (iv) x, y+1, z; (v) x1/2, y+3/2, z1/2; (vi) x1/2, y1/2, z.
 

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