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The title copper complex, [Cu(DL-DAP)2(H2O)2]·2H2O or [Cu(C3H7N2O2)2(H2O)2]·2H2O, prepared from the non-protein amino acid DL-2,3-di­amino­propionic acid (DL-HDAP), has a center of symmetry and a distorted octahedral coordination, with four N atoms in equatorial positions and two water mol­ecules in apical sites. The water mol­ecule of crystallization is hydrogen bonded to the deprotonated carboxyl­ate group of the ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100013500/qd0038sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100013500/qd0038Isup2.hkl
Contains datablock I

CCDC reference: 140658

Computing details top

Data collection: CAD-4-PC (Enraf–Nonius, 1992); cell refinement: CAD-4-PC; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: DIRDIF96 (Beurskens et al., 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Cu(C3H7N2O2)2(H2O)2]·2H2OZ = 1
Mr = 341.82F(000) = 179
Triclinic, P1Dx = 1.746 Mg m3
a = 6.507 (1) ÅMo Kα radiation, λ = 0.71073 Å
b = 7.448 (2) ÅCell parameters from 25 reflections
c = 7.735 (2) Åθ = 11.0–13.7°
α = 109.25 (4)°µ = 1.72 mm1
β = 95.11 (4)°T = 180 K
γ = 109.52 (5)°Prism, violet
V = 325.10 (13) Å30.2 × 0.2 × 0.1 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.019
non–profiled ω/2θ scansθmax = 26.9°, θmin = 2.9°
Absorption correction: ψ scan
(North et al., 1968)
h = 87
Tmin = 0.712, Tmax = 0.842k = 09
1527 measured reflectionsl = 99
1417 independent reflections2 standard reflections every 60 min
1265 reflections with I > 2σ(I) intensity decay: 26%
Refinement top
Refinement on F24 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.039 w = 1/[σ2(Fo2) + (0.068P)2 + 0.2597P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.106(Δ/σ)max < 0.001
S = 1.05Δρmax = 1.15 e Å3
1417 reflectionsΔρmin = 1.18 e Å3
133 parameters
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10000.01351 (19)
N10.2830 (4)0.1141 (5)0.0823 (4)0.0165 (5)
N20.1296 (4)0.1150 (5)0.1651 (4)0.0162 (5)
O10.6085 (4)0.3693 (4)0.1976 (3)0.0225 (5)
O20.3838 (4)0.2611 (4)0.4779 (3)0.0229 (5)
O30.1020 (4)0.3411 (4)0.2924 (3)0.0216 (5)
O40.6475 (4)0.2698 (4)0.2599 (4)0.0261 (6)
C10.0559 (5)0.2483 (6)0.2210 (5)0.0236 (7)
C20.2234 (5)0.1474 (5)0.2540 (5)0.0223 (7)
C30.4239 (5)0.2736 (5)0.3114 (4)0.0167 (6)
H10.205 (8)0.029 (7)0.258 (6)0.027 (12)*
H20.199 (6)0.187 (6)0.110 (5)0.017 (9)*
H30.005 (6)0.260 (6)0.336 (5)0.014 (9)*
H40.142 (10)0.397 (10)0.094 (8)0.066 (17)*
H50.140 (8)0.002 (8)0.369 (7)0.038 (12)*
H60.326 (10)0.023 (9)0.125 (8)0.052 (16)*
H70.368 (8)0.214 (8)0.003 (7)0.032 (12)*
H80.185 (8)0.429 (7)0.270 (8)0.057 (17)*
H90.177 (7)0.334 (7)0.373 (5)0.029 (12)*
H100.599 (7)0.285 (7)0.351 (5)0.028 (11)*
H110.776 (5)0.321 (7)0.288 (7)0.041 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0092 (3)0.0185 (3)0.0175 (3)0.0052 (2)0.00514 (19)0.0121 (2)
N10.0118 (12)0.0210 (14)0.0180 (13)0.0042 (11)0.0028 (10)0.0113 (12)
N20.0119 (12)0.0195 (13)0.0192 (13)0.0055 (11)0.0044 (11)0.0102 (12)
O10.0161 (11)0.0278 (13)0.0259 (12)0.0042 (9)0.0035 (9)0.0176 (10)
O20.0212 (11)0.0285 (12)0.0223 (11)0.0076 (10)0.0068 (9)0.0152 (10)
O30.0154 (11)0.0226 (12)0.0263 (13)0.0034 (9)0.0024 (10)0.0132 (10)
O40.0183 (12)0.0328 (14)0.0216 (12)0.0087 (11)0.0030 (10)0.0052 (11)
C10.0168 (15)0.0333 (19)0.0319 (18)0.0104 (14)0.0099 (13)0.0242 (16)
C20.0192 (16)0.0300 (18)0.0245 (16)0.0099 (14)0.0061 (13)0.0179 (15)
C30.0139 (14)0.0196 (15)0.0235 (15)0.0075 (12)0.0076 (12)0.0146 (13)
Geometric parameters (Å, º) top
Cu1—N12.009 (3)O1—C31.246 (4)
Cu1—N1i2.009 (3)O2—C31.257 (4)
Cu1—N2i2.022 (3)O3—H80.78 (3)
Cu1—N22.022 (3)O3—H90.78 (3)
Cu1—O3i2.613 (3)O4—H100.78 (3)
Cu1—O32.613 (3)O4—H110.77 (3)
N1—C21.472 (4)C1—C21.513 (5)
N1—H60.80 (6)C1—H30.98 (4)
N1—H70.79 (5)C1—H41.13 (6)
N2—C11.485 (4)C2—C31.530 (4)
N2—H10.77 (5)C2—H51.09 (5)
N2—H20.84 (4)
N1—Cu1—N1i180.0Cu1—N2—H2113 (3)
N1—Cu1—N2i95.64 (11)H1—N2—H2111 (4)
N1i—Cu1—N2i84.36 (11)H8—O3—H9103 (5)
N1—Cu1—N284.36 (11)H10—O4—H11109 (5)
N1i—Cu1—N295.64 (11)N2—C1—C2107.3 (3)
N1—Cu1—O392.66 (12)N2—C1—H3109 (2)
N2i—Cu1—N2180.0C2—C1—H3111 (2)
N2—Cu1—O390.75 (11)N2—C1—H4106 (3)
O3i—Cu1—O3180.0C2—C1—H4106 (3)
C2—N1—Cu1108.12 (19)H3—C1—H4116 (4)
C2—N1—H6100 (4)N1—C2—C1106.9 (3)
Cu1—N1—H6108 (4)N1—C2—C3114.0 (3)
C2—N1—H7115 (3)C1—C2—C3111.7 (3)
Cu1—N1—H7109 (3)N1—C2—H5108 (2)
H6—N1—H7117 (5)C1—C2—H5108 (3)
C1—N2—Cu1108.73 (19)C3—C2—H5108 (2)
C1—N2—H1105 (3)O1—C3—O2126.3 (3)
Cu1—N2—H1111 (3)O1—C3—C2119.4 (3)
C1—N2—H2108 (3)O2—C3—C2114.3 (3)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H1···O2ii0.77 (5)2.27 (5)3.033 (5)168 (4)
N2—H2···O1iii0.84 (4)2.34 (4)2.991 (4)134 (3)
N1—H6···O4iv0.80 (6)2.16 (6)2.941 (4)166 (6)
N1—H7···O40.79 (5)2.40 (5)2.999 (4)134 (4)
O3—H8···O1v0.78 (3)1.93 (3)2.704 (3)175 (6)
O3—H9···O2vi0.78 (3)2.02 (3)2.779 (4)165 (5)
O4—H10···O2vi0.78 (3)2.02 (3)2.774 (4)162 (4)
O4—H11···O3vii0.77 (3)2.08 (3)2.797 (3)157 (5)
Symmetry codes: (ii) x, y, z1; (iii) x1, y, z; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y, z+1; (vii) x+1, y, z.
 

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