Diaqua­bis(4-formyl­benzoato-κO)copper(II) dihydrate

Deng, Z.-P.; Gao, S.; Ng, S.W.

doi:10.1107/S1600536806040827

Diaquabis(4-formylbenzoato-κO)copper(II) dihydrate

In the title compound, [Cu(C₈H₅O₃)₂(H₂O)₂]·2H₂O, the Cu atom (site symmetry $\overline{1}$ ) is coordinated by two carboxylate O atoms and two water molecules in a square planar geometry. O—H

O hydrogen bonds link adjacent complex molecules via the uncoordinated water molecules into a three-dimensional network architecture.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040827/hb2163sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040827/hb2163Isup2.hkl Contains datablock I

CCDC reference: 627678

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.042
wR factor = 0.125
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.453     0.801
            Tmin(prime) and Tmax expected:      0.623     0.793
            RR(prime) =      0.720
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.71

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.22
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.21
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O1W  -H11     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Ra
              O1W  -H12     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H21     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O1W  -H11     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Ra
              O1W  -H12     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H21     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.86(3), Rep   1.860(10) ......       3.00 su-Ra
              H11  -O2W     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.83(3), Rep   1.840(10) ......       3.00 su-Ra
              H21  -O2      1.555   1.545

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C16 H18 Cu1 O10
            Atom count from _chemical_formula_moiety:C160 H104 Cu20 O642
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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.

(I) top

Crystal data top

[Cu(C₈H₅O₃)₂(H₂O)₂]·2H₂O	Z = 1
M_r = 433.84	F(000) = 223
Triclinic, P1	D_x = 1.630 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.308 (5) Å	Cell parameters from 4247 reflections
b = 7.344 (5) Å	θ = 3.2–27.5°
c = 9.973 (9) Å	µ = 1.29 mm⁻¹
α = 68.69 (6)°	T = 293 K
β = 83.64 (6)°	Prism, blue
γ = 62.63 (9)°	0.36 × 0.25 × 0.18 mm
V = 441.8 (7) Å³

Data collection top

Rigaku RAXIS-RAPID IP diffractometer	1990 independent reflections
Radiation source: fine-focus sealed tube	1789 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
ω scan	θ_max = 27.5°, θ_min = 3.2°
Absorption correction: multi-scan ABSCOR (Higashi, 1995)	h = −9→8
T_min = 0.453, T_max = 0.801	k = −9→9
4323 measured reflections	l = −12→12

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.042	Hydrogen site location: difmap and geom
wR(F²) = 0.125	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ²(F_o²) + (0.0794P)² + 0.1357P] where P = (F_o² + 2F_c²)/3
1990 reflections	(Δ/σ)_max = 0.001
140 parameters	Δρ_max = 0.80 e Å⁻³
6 restraints	Δρ_min = −0.36 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cu1	0.5000	0.5000	0.5000	0.0357 (2)
O1	0.4026 (3)	0.7493 (3)	0.3203 (2)	0.0428 (5)
O2	0.3421 (4)	0.9133 (3)	0.4763 (2)	0.0505 (5)
O3	0.1947 (4)	1.8780 (4)	−0.1124 (2)	0.0548 (6)
O1w	0.2221 (3)	0.5341 (3)	0.5424 (2)	0.0479 (5)
O2w	0.1411 (3)	0.1878 (3)	0.6201 (2)	0.0450 (5)
C1	0.3498 (4)	0.9195 (4)	0.3503 (3)	0.0365 (6)
C2	0.3051 (4)	1.1297 (4)	0.2266 (3)	0.0357 (6)
C3	0.2962 (4)	1.1375 (5)	0.0850 (3)	0.0384 (6)
C4	0.2686 (5)	1.3286 (5)	−0.0280 (3)	0.0423 (6)
C5	0.2492 (4)	1.5096 (4)	−0.0022 (3)	0.0376 (6)
C6	0.2559 (5)	1.5023 (5)	0.1398 (3)	0.0418 (6)
C7	0.2859 (5)	1.3119 (5)	0.2520 (3)	0.0419 (6)
C8	0.2180 (5)	1.7112 (5)	−0.1239 (3)	0.0453 (7)
H11	0.195 (5)	0.426 (3)	0.575 (3)	0.04 (1)*
H12	0.133 (5)	0.638 (4)	0.476 (3)	0.06 (1)*
H21	0.199 (6)	0.105 (5)	0.571 (3)	0.07 (1)*
H22	0.154 (6)	0.110 (5)	0.709 (1)	0.06 (1)*
H3	0.3084	1.0167	0.0672	0.046*
H4	0.2632	1.3354	−0.1225	0.051*
H6	0.2403	1.6243	0.1577	0.050*
H7	0.2935	1.3046	0.3464	0.050*
H8	0.2163	1.7097	−0.2166	0.054*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0460 (3)	0.0275 (3)	0.0279 (3)	−0.0175 (2)	−0.0031 (2)	−0.0009 (2)
O1	0.056 (1)	0.031 (1)	0.032 (1)	−0.018 (1)	−0.002 (1)	−0.001 (1)
O2	0.081 (2)	0.037 (1)	0.028 (1)	−0.028 (1)	−0.003 (1)	−0.002 (1)
O3	0.076 (2)	0.036 (1)	0.039 (1)	−0.026 (1)	0.002 (1)	0.002 (1)
O1w	0.047 (1)	0.036 (1)	0.050 (1)	−0.022 (1)	−0.004 (1)	0.003 (1)
O2w	0.057 (1)	0.032 (1)	0.034 (1)	−0.019 (1)	0.000 (1)	0.001 (1)
C1	0.039 (1)	0.031 (1)	0.032 (1)	−0.017 (1)	−0.003 (1)	0.000 (1)
C2	0.039 (1)	0.031 (1)	0.029 (1)	−0.015 (1)	−0.001 (1)	−0.001 (1)
C3	0.047 (1)	0.033 (1)	0.030 (1)	−0.017 (1)	0.000 (1)	−0.007 (1)
C4	0.053 (2)	0.040 (2)	0.025 (1)	−0.018 (1)	0.000 (1)	−0.004 (1)
C5	0.041 (1)	0.032 (1)	0.028 (1)	−0.015 (1)	0.000 (1)	0.000 (1)
C6	0.059 (2)	0.034 (1)	0.032 (1)	−0.024 (1)	0.000 (1)	−0.005 (1)
C7	0.060 (2)	0.037 (1)	0.025 (1)	−0.024 (1)	−0.002 (1)	−0.003 (1)
C8	0.053 (2)	0.040 (2)	0.031 (1)	−0.021 (1)	0.000 (1)	0.001 (1)

Geometric parameters (Å, º) top

Cu1—O1	1.942 (3)	C5—C6	1.403 (4)
Cu1—O1ⁱ	1.942 (3)	C5—C8	1.471 (4)
Cu1—O1w	1.945 (3)	C6—C7	1.376 (4)
Cu1—O1wⁱ	1.945 (3)	O1w—H11	0.85 (1)
C1—O1	1.266 (4)	O1w—H12	0.84 (1)
C1—O2	1.238 (4)	O2w—H21	0.85 (1)
O3—C8	1.204 (4)	O2w—H22	0.85 (1)
C1—C2	1.502 (4)	C3—H3	0.93
C2—C7	1.393 (4)	C4—H4	0.93
C2—C3	1.399 (4)	C6—H6	0.93
C3—C4	1.386 (4)	C7—H7	0.93
C4—C5	1.386 (4)	C8—H8	0.93

O1—Cu1—O1ⁱ	180	C7—C6—C5	118.9 (3)
O1—Cu1—O1w	92.4 (2)	C6—C7—C2	121.1 (3)
O1—Cu1—O1wⁱ	87.6 (2)	O3—C8—C5	124.7 (3)
O1ⁱ—Cu1—O1w	87.6 (2)	Cu1—O1w—H11	122 (2)
O1ⁱ—Cu1—O1wⁱ	92.4 (2)	Cu1—O1w—H12	112 (3)
O1wⁱ—Cu1—O1w	180	H11—O1w—H12	111 (2)
C1—O1—Cu1	107.3 (2)	H21—O2w—H22	110 (2)
O2—C1—O1	121.9 (2)	C4—C3—H3	120.6
O2—C1—C2	120.7 (3)	C2—C3—H3	120.6
O1—C1—C2	117.4 (2)	C3—C4—H4	119.5
C7—C2—C3	120.1 (2)	C5—C4—H4	119.5
C7—C2—C1	120.2 (3)	C7—C6—H6	120.5
C3—C2—C1	119.6 (3)	C5—C6—H6	120.5
C4—C3—C2	118.8 (3)	C6—C7—H7	119.5
C3—C4—C5	120.9 (3)	C2—C7—H7	119.5
C4—C5—C6	120.2 (3)	O3—C8—H8	117.6
C4—C5—C8	119.9 (3)	C5—C8—H8	117.6
C6—C5—C8	119.9 (3)

O1wⁱ—Cu1—O1—C1	−94.3 (2)	C2—C3—C4—C5	−0.3 (4)
O1w—Cu1—O1—C1	85.7 (2)	C3—C4—C5—C6	−0.4 (4)
Cu1—O1—C1—O2	−8.3 (3)	C3—C4—C5—C8	−179.4 (3)
Cu1—O1—C1—C2	169.2 (2)	C4—C5—C6—C7	1.2 (4)
O2—C1—C2—C7	10.0 (4)	C8—C5—C6—C7	−179.8 (3)
O1—C1—C2—C7	−167.5 (3)	C5—C6—C7—C2	−1.3 (5)
O2—C1—C2—C3	−174.2 (3)	C3—C2—C7—C6	0.7 (4)
O1—C1—C2—C3	8.4 (4)	C1—C2—C7—C6	176.5 (3)
C7—C2—C3—C4	0.2 (4)	C4—C5—C8—O3	178.2 (3)
C1—C2—C3—C4	−175.7 (3)	C6—C5—C8—O3	−0.9 (5)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H11···O2w	0.85 (1)	1.86 (1)	2.697 (4)	172 (3)
O1w—H12···O2wⁱⁱ	0.84 (1)	1.94 (2)	2.721 (6)	154 (3)
O2w—H21···O2ⁱⁱⁱ	0.85 (1)	1.84 (1)	2.681 (5)	175 (4)
O2w—H22···O3^iv	0.85 (1)	1.90 (1)	2.729 (4)	165 (3)

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

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Diaqua­bis(4-formyl­benzoato-κO)copper(II) dihydrate

Supporting information

Key indicators

checkCIF/PLATON results

Diaquabis(4-formylbenzoato-κO)copper(II) dihydrate