catena-Poly[[[tetra­aqua­copper(II)]-μ-sulfato-κ²O:O′-[bis­(malonamide-κ²O,O′)copper(II)]-μ-sulfato-κ²O:O′] dihydrate]

In the title compound, {[Cu₂(SO₄)₂(C₃H₆N₂O₂)₂(H₂O)₄]·2H₂O}, two differently coordinated Cu atoms are bridged by the sulfate groups, forming a polymeric chain extending along the c axis. One Cu atom is coordinated by two malonamide mol­ecules and two sulfate groups, while the other is coordinated by four water mol­ecules and two sulfate groups. Both Cu atoms lie on centers of symmetry. An extensive three-dimensional hydrogen-bonding network involves the uncoordinated water mol­ecules and stabilizes the crystal packing.

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.039
• wR factor = 0.097
• Data-to-parameter ratio = 13.5

checkCIF/PLATON results

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Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

   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

   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

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

catena-Poly[[[tetraaquacopper(II)]-µ-sulfato-κ²O:O'- [bis(malonamide-κ²O,O')copper(II)]-µ-sulfato-κ²O:O'] dihydrate]

Crystal data

[Cu2(SO4)2(C3H6N2O2)2(H2O)4]·2H2O	Z = 1
Mr = 631.50	F(000) = 322
Triclinic, P1	Dx = 2.028 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.7953 (10) Å	Cell parameters from 3044 reflections
b = 7.1236 (11) Å	θ = 6.4–52.0°
c = 12.2249 (19) Å	µ = 2.35 mm^−1
α = 78.692 (3)°	T = 120 K
β = 77.817 (3)°	Prism, blue
γ = 64.214 (2)°	0.15 × 0.15 × 0.1 mm
V = 517.18 (14) Å^3

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	1996 independent reflections
Radiation source: normal-focus sealed tube	1813 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
φ and ω scans	θmax = 26.0°, θmin = 3.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1998)	h = −8→8
Tmin = 0.684, Tmax = 0.790	k = −8→8
4014 measured reflections	l = −14→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: mixed
wR(F^2) = 0.098	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.045P)^2 + 2.25P] where P = (Fo^2 + 2Fc^2)/3
1996 reflections	(Δ/σ)max < 0.001
148 parameters	Δρmax = 0.92 e Å^−3
0 restraints	Δρmin = −1.12 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.0000	0.0000	0.00867 (17)
Cu2	0.5000	0.0000	−0.5000	0.00968 (17)
S1	0.80296 (13)	−0.10775 (12)	−0.27311 (7)	0.0089 (2)
O1	0.7350 (4)	−0.0142 (4)	−0.1673 (2)	0.0144 (5)
O2	0.6801 (4)	0.0449 (4)	−0.3628 (2)	0.0127 (5)
O3	0.7612 (4)	−0.2990 (4)	−0.2587 (2)	0.0130 (5)
O4	1.0448 (4)	−0.1663 (4)	−0.3082 (2)	0.0129 (5)
O5	0.5661 (4)	−0.3007 (4)	0.0253 (2)	0.0117 (5)
O6	0.7546 (4)	−0.0391 (4)	0.0686 (2)	0.0117 (5)
O7	0.5465 (4)	−0.2790 (4)	−0.4181 (2)	0.0119 (5)
H7A	0.6161	−0.2935	−0.3675	0.018*
H7B	0.6227	−0.3730	−0.4578	0.018*
O8	0.2143 (4)	0.1182 (4)	−0.4022 (2)	0.0130 (5)
H8A	0.1096	0.2041	−0.4336	0.020*
H8B	0.1848	0.0247	−0.3619	0.020*
N1	0.6786 (5)	−0.6172 (5)	0.1273 (3)	0.0159 (6)
H1N1	0.7598	−0.7023	0.1810	0.019*
H2N1	0.6111	−0.6556	0.0854	0.019*
N2	1.0589 (5)	−0.2615 (5)	0.1450 (3)	0.0151 (6)
H1N2	1.1322	−0.3846	0.1850	0.018*
H2N2	1.1238	−0.1722	0.1173	0.018*
C1	0.6601 (5)	−0.4235 (5)	0.1063 (3)	0.0095 (6)
C2	0.7479 (5)	−0.3524 (5)	0.1857 (3)	0.0103 (7)
H2A	0.8565	−0.4773	0.2252	0.012*
H2B	0.6247	−0.2797	0.2432	0.012*
C3	0.8565 (5)	−0.2073 (5)	0.1280 (3)	0.0110 (7)
O1W	1.1794 (4)	−0.3421 (4)	−0.5112 (2)	0.0139 (5)
H1W1	1.1862	−0.3205	−0.4489	0.021*
H2W1	1.2466	−0.2851	−0.5592	0.021*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0093 (3)	0.0077 (3)	0.0106 (3)	−0.0042 (2)	−0.0042 (2)	0.0000 (2)
Cu2	0.0083 (3)	0.0093 (3)	0.0112 (3)	−0.0033 (2)	−0.0015 (2)	−0.0010 (2)
S1	0.0085 (4)	0.0103 (4)	0.0090 (4)	−0.0043 (3)	−0.0025 (3)	−0.0010 (3)
O1	0.0151 (12)	0.0205 (13)	0.0105 (12)	−0.0093 (10)	−0.0009 (9)	−0.0043 (10)
O2	0.0138 (12)	0.0106 (11)	0.0124 (12)	−0.0039 (9)	−0.0048 (9)	0.0021 (9)
O3	0.0165 (12)	0.0103 (11)	0.0161 (12)	−0.0081 (10)	−0.0063 (10)	0.0008 (9)
O4	0.0096 (12)	0.0144 (12)	0.0131 (12)	−0.0041 (10)	−0.0011 (9)	−0.0007 (9)
O5	0.0128 (12)	0.0117 (12)	0.0124 (12)	−0.0054 (9)	−0.0052 (9)	−0.0009 (9)
O6	0.0133 (12)	0.0103 (11)	0.0141 (12)	−0.0062 (9)	−0.0054 (9)	−0.0002 (9)
O7	0.0133 (12)	0.0104 (11)	0.0126 (12)	−0.0042 (9)	−0.0047 (9)	−0.0008 (9)
O8	0.0114 (12)	0.0131 (12)	0.0142 (12)	−0.0048 (9)	−0.0026 (10)	−0.0004 (9)
N1	0.0226 (16)	0.0121 (14)	0.0188 (15)	−0.0096 (12)	−0.0132 (13)	0.0028 (12)
N2	0.0117 (14)	0.0131 (14)	0.0216 (16)	−0.0059 (12)	−0.0076 (12)	0.0028 (12)
C1	0.0069 (15)	0.0108 (15)	0.0105 (15)	−0.0027 (12)	−0.0019 (12)	−0.0023 (12)
C2	0.0108 (15)	0.0097 (15)	0.0117 (15)	−0.0046 (13)	−0.0035 (13)	−0.0010 (12)
C3	0.0123 (16)	0.0103 (15)	0.0118 (16)	−0.0044 (13)	−0.0024 (13)	−0.0041 (12)
O1W	0.0164 (12)	0.0146 (12)	0.0129 (12)	−0.0084 (10)	−0.0015 (10)	−0.0020 (9)

Geometric parameters (Å, º)

Cu1—O1	2.304 (2)	O6—C3	1.262 (4)
Cu1—O1^i	2.304 (2)	O7—H7A	0.8201
Cu1—O5^i	1.962 (2)	O7—H7B	0.8200
Cu1—O5	1.962 (2)	O8—H8A	0.8201
Cu1—O6^i	1.969 (2)	O8—H8B	0.8200
Cu1—O6	1.969 (2)	N1—C1	1.308 (4)
Cu2—O2^ii	2.415 (2)	N1—H1N1	0.9000
Cu2—O2	2.415 (2)	N1—H2N1	0.9001
Cu2—O7^ii	1.964 (2)	N2—C3	1.308 (5)
Cu2—O7	1.964 (2)	N2—H1N2	0.9000
Cu2—O8	1.975 (2)	N2—H2N2	0.9000
Cu2—O8^ii	1.975 (2)	C1—C2	1.501 (5)
S1—O1	1.465 (3)	C2—C3	1.506 (4)
S1—O3	1.480 (2)	C2—H2A	0.9900
S1—O2	1.486 (2)	C2—H2B	0.9900
S1—O4	1.495 (2)	O1W—H1W1	0.8199
O5—C1	1.262 (4)	O1W—H2W1	0.8200
O5^i—Cu1—O5	180.0	O1—S1—O4	108.70 (14)
O5^i—Cu1—O1	84.37 (9)	O3—S1—O4	108.72 (14)
O1—Cu1—O5	95.63 (9)	O2—S1—O4	109.25 (14)
O6^i—Cu1—O1	95.51 (9)	S1—O1—Cu1	141.05 (15)
O1—Cu1—O6	84.49 (9)	S1—O2—Cu2	130.66 (14)
O5^i—Cu1—O6^i	93.11 (10)	C1—O5—Cu1	123.5 (2)
O5—Cu1—O6^i	86.89 (10)	C3—O6—Cu1	121.7 (2)
O5^i—Cu1—O6	86.89 (10)	Cu2—O7—H7A	105.5
O5—Cu1—O6	93.11 (10)	Cu2—O7—H7B	112.0
O6^i—Cu1—O6	180.00 (17)	H7A—O7—H7B	107.2
O5^i—Cu1—O1^i	95.63 (9)	Cu2—O8—H8A	116.3
O5—Cu1—O1^i	84.37 (9)	Cu2—O8—H8B	110.9
O6^i—Cu1—O1^i	84.49 (9)	H8A—O8—H8B	111.8
O6—Cu1—O1^i	95.51 (9)	C1—N1—H1N1	117.8
O1—Cu1—O1^i	180.00 (18)	C1—N1—H2N1	117.1
O7^ii—Cu2—O7	180.00 (13)	H1N1—N1—H2N1	125.1
O7^ii—Cu2—O2	92.37 (9)	C3—N2—H1N2	121.0
O2—Cu2—O7	87.63 (9)	C3—N2—H2N2	119.0
O8—Cu2—O2^ii	90.61 (9)	H1N2—N2—H2N2	120.0
O8^ii—Cu2—O2^ii	89.39 (9)	O5—C1—N1	121.3 (3)
O2—Cu2—O8	89.39 (9)	O5—C1—C2	121.9 (3)
O8^ii—Cu2—O2	90.61 (9)	N1—C1—C2	116.8 (3)
O7^ii—Cu2—O8	91.09 (10)	C1—C2—C3	113.4 (3)
O7—Cu2—O8	88.91 (10)	C1—C2—H2A	108.9
O7^ii—Cu2—O8^ii	88.91 (10)	C3—C2—H2A	108.9
O7—Cu2—O8^ii	91.09 (10)	C1—C2—H2B	108.9
O8—Cu2—O8^ii	180.0	C3—C2—H2B	108.9
O7^ii—Cu2—O2^ii	87.63 (9)	H2A—C2—H2B	107.7
O7—Cu2—O2^ii	92.37 (9)	O6—C3—N2	121.8 (3)
O2^ii—Cu2—O2	180.0	O6—C3—C2	121.4 (3)
O1—S1—O3	110.95 (14)	N2—C3—C2	116.8 (3)
O1—S1—O2	110.31 (14)	H1W1—O1W—H2W1	108.5
O3—S1—O2	108.88 (14)
O3—S1—O1—Cu1	−23.8 (3)	O6—Cu1—O5—C1	29.9 (3)
O2—S1—O1—Cu1	96.9 (3)	O1—Cu1—O5—C1	114.6 (2)
O4—S1—O1—Cu1	−143.3 (2)	O1^i—Cu1—O5—C1	−65.4 (2)
O5^i—Cu1—O1—S1	−136.4 (3)	O5^i—Cu1—O6—C3	165.0 (3)
O5—Cu1—O1—S1	43.6 (3)	O5—Cu1—O6—C3	−15.0 (3)
O6^i—Cu1—O1—S1	−43.8 (3)	O1—Cu1—O6—C3	−110.4 (3)
O6—Cu1—O1—S1	136.2 (3)	O1^i—Cu1—O6—C3	69.6 (3)
O1—S1—O2—Cu2	−134.93 (17)	Cu1—O5—C1—N1	172.2 (2)
O3—S1—O2—Cu2	−13.0 (2)	Cu1—O5—C1—C2	−5.3 (4)
O4—S1—O2—Cu2	105.65 (18)	O5—C1—C2—C3	−39.6 (4)
O7^ii—Cu2—O2—S1	−170.30 (18)	N1—C1—C2—C3	142.8 (3)
O7—Cu2—O2—S1	9.70 (18)	Cu1—O6—C3—N2	158.7 (3)
O8—Cu2—O2—S1	98.64 (18)	Cu1—O6—C3—C2	−23.1 (4)
O8^ii—Cu2—O2—S1	−81.36 (18)	C1—C2—C3—O6	56.3 (4)
O6^i—Cu1—O5—C1	−150.1 (3)	C1—C2—C3—N2	−125.4 (3)

Symmetry codes: (i) −x+1, −y, −z; (ii) −x+1, −y, −z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···O3	0.82	1.80	2.618 (3)	175
O7—H7B···O1W^iii	0.82	1.95	2.714 (3)	156
O8—H8A···O1W^ii	0.82	1.97	2.765 (3)	162
O8—H8B···O4^iv	0.82	1.92	2.704 (3)	159
N1—H1N1···O4^v	0.90	2.07	2.949 (4)	166
N1—H2N1···O5^vi	0.90	2.14	3.029 (4)	171
N2—H1N2···O3^v	0.90	2.12	2.985 (4)	162
N2—H2N2···O1^vii	0.90	2.18	2.943 (4)	143
O1W—H1W1···O4	0.82	2.05	2.798 (3)	151
O1W—H2W1···O2^viii	0.82	2.00	2.761 (3)	155

Symmetry codes: (ii) −x+1, −y, −z−1; (iii) −x+2, −y−1, −z−1; (iv) x−1, y, z; (v) −x+2, −y−1, −z; (vi) −x+1, −y−1, −z; (vii) −x+2, −y, −z; (viii) −x+2, −y, −z−1.