catena-Poly[[di­aqua­cadmium(II)]-μ₂-3-(4-carboxyl­atophen­yl)propionato]

In the title compound, [Cd(C₁₀H₈O₄)(H₂O)₂)]_n, the Cd^II cation is coordinated in a distorted trigonal–prismatic fashion. 3-(4-Carb­oxy­phen­yl)propionate (cpp) ligands connect the Cd^II cations into zigzag [Cd(cpp)(H₂O)₂)]_n coordination polymer chains, which are oriented parallel to [101]. The chains aggregate into supra­molecular layers oriented parallel to (10) by means of O—H...O hydrogen bonding between bound water mol­ecules and ligating cpp carboxyl­ate O atoms. The layers stack in an ABAB pattern along [100] via other O—H...O hydrogen-bonding mechanisms also involving the bound water mol­ecules. The crystal studied was an inversion twin.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.025
• wR factor = 0.065
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.450
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.86 Note
PLAT213_ALERT_2_C Atom O4              has ADP max/min Ratio .....        3.3 oblate
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............      0.011 Ang.
PLAT482_ALERT_4_C Small D-H..A Angle Rep for O5       ..O2       .      93.80 Degree
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........          . Check
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........          . Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.67A   From O5              0.46 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.76A   From O6              0.44 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.72A   From O5              0.44 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.47A   From O6              0.41 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H5B              -0.36 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H6A              -0.38 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         14 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT111_ALERT_2_G ADDSYM Detects New (Pseudo) Centre of Symmetry .         88 %Fit
PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cd1      --O5       .        5.2 s.u.
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1       (II)      .       2.09 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         63 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          6 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  15 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  14 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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Computing details

Data collection: COSMO (Bruker, 2009); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

catena-Poly[[diaquacadmium(II)]-µ₂-3-(4-carboxylatophenyl)propionato]

Crystal data

[Cd(C10H8O4)(H2O)2)]	F(000) = 672
Mr = 340.60	Dx = 2.032 Mg m^−3
Monoclinic, Cc	Cu Kα radiation, λ = 1.54178 Å
a = 11.91424 (16) Å	Cell parameters from 6487 reflections
b = 5.27697 (7) Å	θ = 5.0–72.1°
c = 18.0006 (3) Å	µ = 15.89 mm^−1
β = 100.2906 (7)°	T = 173 K
V = 1113.51 (3) Å^3	Plate, colourless
Z = 4	0.17 × 0.15 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer	2127 independent reflections
Radiation source: sealed tube	2032 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.034
Detector resolution: 8.36 pixels mm^-1	θmax = 72.2°, θmin = 5.0°
ω and φ scans	h = −14→14
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	k = −6→6
Tmin = 0.497, Tmax = 0.754	l = −22→21
7603 measured reflections

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.025	w = 1/[σ^2(Fo^2) + (0.0313P)^2 + 4.2565P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.065	(Δ/σ)max < 0.001
S = 1.09	Δρmax = 0.63 e Å^−3
2127 reflections	Δρmin = −0.48 e Å^−3
139 parameters	Absolute structure: Refined as an inversion twin
63 restraints	Absolute structure parameter: 0.45 (3)
Primary atom site location: dual

Special details

Experimental. Data was collected using a BRUKER CCD (charge coupled device) based diffractometer equipped with an Oxford low-temperature apparatus operating at 173 K. A suitable crystal was chosen and mounted on a nylon loop using Paratone oil. Data were measured using omega and phi scans of 1.0° per frame for 30 s. The total number of images were based on results from the program COSMO where redundancy was expected to be 4 and completeness to 0.83Å to 100%. Cell parameters were retrieved using APEX II software and refined using SAINT on all observed reflections.Data reduction was performed using the SAINT software which corrects for Lp. Scaling and absorption corrections were applied using SADABS6 multi-scan technique, supplied by George Sheldrick. The structure was solved by the direct method using the SHELXT program and refined by least squares method on F2, SHELXL, incorporated in OLEX2.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.5908 (3)	1.12031 (6)	0.6165 (2)	0.01947 (14)
O1	0.7708 (10)	0.943 (3)	0.6755 (7)	0.036 (3)
O2	0.6147 (12)	0.830 (3)	0.7140 (9)	0.029 (3)
O4	0.9084 (8)	−0.445 (3)	1.0590 (7)	0.030 (2)
O6	0.6909 (9)	1.4162 (19)	0.5733 (6)	0.0289 (8)
H6A	0.748862	1.495109	0.610632	0.043*
H6B	0.649566	1.569403	0.554435	0.043*
O3	1.0656 (11)	−0.334 (2)	1.0209 (8)	0.022 (3)
O5	0.4894 (8)	1.433 (2)	0.6558 (6)	0.0289 (8)
H5A	0.416242	1.387459	0.652929	0.043*
H5B	0.484777	1.566549	0.624244	0.043*
C9	0.8830 (8)	−0.1225 (14)	0.9731 (5)	0.0245 (13)
H9A	0.847794	−0.010297	1.006576	0.029*
H9B	0.820939	−0.212517	0.939340	0.029*
C1	0.7208 (13)	0.799 (3)	0.7186 (8)	0.0320 (17)
C2	0.7729 (5)	0.5954 (12)	0.7742 (4)	0.0319 (13)
C7	0.7093 (4)	0.4494 (14)	0.8159 (4)	0.0339 (13)
H7	0.629328	0.475108	0.810536	0.041*
C6	0.7627 (5)	0.2659 (14)	0.8653 (4)	0.0316 (12)
H6	0.719234	0.166173	0.893751	0.038*
C5	0.8797 (5)	0.2284 (12)	0.8731 (4)	0.0285 (11)
C4	0.9433 (4)	0.3743 (10)	0.8314 (4)	0.0290 (11)
H4	1.023238	0.348644	0.836746	0.035*
C3	0.8899 (5)	0.5578 (10)	0.7820 (3)	0.0305 (11)
H3	0.933335	0.657580	0.753531	0.037*
C8	0.9502 (7)	0.0358 (18)	0.9261 (5)	0.0270 (12)
H8A	0.988763	−0.079726	0.895392	0.032*
H8B	1.010205	0.128652	0.960705	0.032*
C10	0.9590 (12)	−0.313 (2)	1.0202 (7)	0.0218 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.01434 (19)	0.01525 (19)	0.0281 (2)	0.0000 (4)	0.00181 (13)	0.0005 (4)
O1	0.026 (5)	0.037 (6)	0.041 (7)	0.013 (6)	−0.008 (4)	−0.010 (7)
O2	0.029 (7)	0.020 (5)	0.038 (7)	0.011 (5)	0.008 (5)	0.002 (6)
O4	0.007 (4)	0.032 (6)	0.052 (7)	−0.007 (5)	0.005 (4)	−0.006 (7)
O6	0.0179 (13)	0.0186 (17)	0.052 (2)	0.003 (3)	0.0123 (13)	0.016 (4)
O3	0.019 (6)	0.021 (5)	0.021 (6)	−0.003 (4)	−0.009 (4)	0.007 (5)
O5	0.0179 (13)	0.0186 (17)	0.052 (2)	0.003 (3)	0.0123 (13)	0.016 (4)
C9	0.025 (3)	0.017 (2)	0.026 (3)	0.009 (2)	−0.010 (2)	−0.002 (2)
C1	0.033 (3)	0.029 (3)	0.030 (3)	0.005 (3)	−0.006 (3)	−0.006 (3)
C2	0.033 (2)	0.029 (2)	0.030 (2)	0.007 (2)	−0.004 (2)	−0.002 (2)
C7	0.036 (3)	0.030 (2)	0.032 (2)	0.005 (2)	−0.005 (2)	0.001 (2)
C6	0.035 (3)	0.026 (2)	0.029 (2)	0.006 (2)	−0.007 (2)	0.0025 (19)
C5	0.032 (2)	0.0232 (19)	0.0263 (19)	0.007 (2)	−0.006 (2)	0.0050 (17)
C4	0.029 (2)	0.028 (2)	0.028 (2)	0.006 (2)	0.000 (2)	0.0090 (19)
C3	0.030 (2)	0.031 (2)	0.029 (2)	0.006 (2)	0.002 (2)	0.008 (2)
C8	0.028 (2)	0.021 (2)	0.027 (2)	0.008 (2)	−0.008 (2)	0.004 (2)
C10	0.021 (3)	0.014 (3)	0.026 (3)	0.008 (3)	−0.010 (3)	−0.009 (3)

Geometric parameters (Å, º)

Cd1—O1	2.405 (13)	C9—C8	1.515 (12)
Cd1—O2	2.309 (16)	C9—C10	1.509 (12)
Cd1—O4^i	2.418 (12)	C1—C2	1.525 (11)
Cd1—O6	2.190 (11)	C2—C7	1.3900
Cd1—O3^i	2.269 (13)	C2—C3	1.3900
Cd1—O5	2.235 (12)	C7—H7	0.9500
Cd1—C10^i	2.670 (11)	C7—C6	1.3900
O1—C1	1.30 (2)	C6—H6	0.9500
O2—C1	1.26 (2)	C6—C5	1.3900
O4—C10	1.22 (2)	C5—C4	1.3900
O6—H6A	0.9673	C5—C8	1.537 (7)
O6—H6B	0.9755	C4—H4	0.9500
O3—C10	1.27 (2)	C4—C3	1.3900
O5—H5A	0.8979	C3—H3	0.9500
O5—H5B	0.8986	C8—H8A	0.9900
C9—H9A	0.9900	C8—H8B	0.9900
C9—H9B	0.9900
O1—Cd1—O4^i	134.65 (17)	C10—C9—H9B	109.5
O1—Cd1—C10^i	115.2 (5)	C10—C9—C8	110.9 (8)
O2—Cd1—O1	55.1 (6)	O1—C1—C2	128.8 (13)
O2—Cd1—O4^i	92.9 (5)	O2—C1—O1	116.4 (13)
O2—Cd1—C10^i	94.0 (5)	O2—C1—C2	114.8 (14)
O4^i—Cd1—C10^i	27.2 (5)	C7—C2—C1	123.2 (8)
O6—Cd1—O1	86.2 (5)	C7—C2—C3	120.0
O6—Cd1—O2	137.9 (5)	C3—C2—C1	116.8 (8)
O6—Cd1—O4^i	128.7 (5)	C2—C7—H7	120.0
O6—Cd1—O3^i	102.2 (5)	C6—C7—C2	120.0
O6—Cd1—O5	86.83 (15)	C6—C7—H7	120.0
O6—Cd1—C10^i	119.8 (4)	C7—C6—H6	120.0
O3^i—Cd1—O1	93.6 (5)	C7—C6—C5	120.0
O3^i—Cd1—O2	96.73 (15)	C5—C6—H6	120.0
O3^i—Cd1—O4^i	55.5 (5)	C6—C5—C8	125.7 (4)
O3^i—Cd1—C10^i	28.4 (5)	C4—C5—C6	120.0
O5—Cd1—O1	129.6 (5)	C4—C5—C8	114.3 (4)
O5—Cd1—O2	104.5 (4)	C5—C4—H4	120.0
O5—Cd1—O4^i	85.6 (4)	C5—C4—C3	120.0
O5—Cd1—O3^i	136.6 (4)	C3—C4—H4	120.0
O5—Cd1—C10^i	111.5 (5)	C2—C3—H3	120.0
C1—O1—Cd1	91.3 (9)	C4—C3—C2	120.0
C1—O2—Cd1	96.9 (11)	C4—C3—H3	120.0
C10—O4—Cd1^ii	88.0 (7)	C9—C8—C5	115.3 (6)
Cd1—O6—H6A	115.2	C9—C8—H8A	108.5
Cd1—O6—H6B	116.2	C9—C8—H8B	108.5
H6A—O6—H6B	98.0	C5—C8—H8A	108.5
C10—O3—Cd1^ii	93.6 (10)	C5—C8—H8B	108.5
Cd1—O5—H5A	110.9	H8A—C8—H8B	107.5
Cd1—O5—H5B	110.7	O4—C10—Cd1^ii	64.8 (7)
H5A—O5—H5B	103.0	O4—C10—O3	122.6 (12)
H9A—C9—H9B	108.0	O4—C10—C9	113.2 (12)
C8—C9—H9A	109.5	O3—C10—Cd1^ii	58.0 (8)
C8—C9—H9B	109.5	O3—C10—C9	124.2 (13)
C10—C9—H9A	109.5	C9—C10—Cd1^ii	173.8 (9)
Cd1—O1—C1—O2	−4.7 (16)	C2—C7—C6—C5	0.0
Cd1—O1—C1—C2	174.9 (14)	C7—C2—C3—C4	0.0
Cd1—O2—C1—O1	4.9 (17)	C7—C6—C5—C4	0.0
Cd1—O2—C1—C2	−174.7 (10)	C7—C6—C5—C8	179.1 (7)
Cd1^ii—O4—C10—O3	5.6 (15)	C6—C5—C4—C3	0.0
Cd1^ii—O4—C10—C9	−173.6 (9)	C6—C5—C8—C9	−0.1 (10)
Cd1^ii—O3—C10—O4	−5.9 (16)	C5—C4—C3—C2	0.0
Cd1^ii—O3—C10—C9	173.1 (11)	C4—C5—C8—C9	179.0 (6)
O1—C1—C2—C7	−178.3 (13)	C3—C2—C7—C6	0.0
O1—C1—C2—C3	1 (2)	C8—C9—C10—O4	−180.0 (11)
O2—C1—C2—C7	1.3 (18)	C8—C9—C10—O3	0.9 (17)
O2—C1—C2—C3	−179.0 (12)	C8—C5—C4—C3	−179.2 (7)
C1—C2—C7—C6	179.7 (9)	C10—C9—C8—C5	177.3 (8)
C1—C2—C3—C4	−179.7 (9)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H6A···O4^iii	0.97	2.28	2.653 (15)	102
O6—H6B···O3^iv	0.98	1.76	2.735 (18)	176
O5—H5A···O1^v	0.90	1.87	2.692 (16)	151
O5—H5B···O2^vi	0.90	2.46	2.67 (2)	94
C3—H3···O1

Symmetry codes: (iii) x, −y+1, z−1/2; (iv) x−1/2, −y+3/2, z−1/2; (v) x−1/2, y+1/2, z; (vi) x, y+1, z.