catena-Poly­[[[di­aqua­(imidazole)­cadmium(II)]-μ-3-carboxyl­ato­phenoxy­acetato] trihydrate]

In the title compound, [Cd(C₉H₆O₅)(C₃H₄N₂)(H₂O)₂]·3H₂O, the carboxyl­ato­phenoxy­acetate dianion links the water- and imidazole-coordinated Cd atoms into a zigzag chain that runs along the c axis of the monoclinic unit cell; the chelation by the carboxyl­ate arms leads to a seven-coordinate pentagonal–bipyramidal geometry for the Cd atom. The chains are linked into a three-dimensional network by hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• Disorder in solvent or counterion
• R factor = 0.024
• wR factor = 0.063
• Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.75
PLAT417_ALERT_2_B Short Inter D-H..H-D       H4W1   ..  H5W1    ..       2.01 Ang.
PLAT737_ALERT_1_B D...A   Calc   2.810(10), Rep    2.809(2) ......       5.00 su-Rat
              O3W  -O4      1.555   3.666
PLAT737_ALERT_1_B D...A   Calc   2.840(10), Rep    2.839(2) ......       5.00 su-Rat
              O3W  -O5      1.555   4.576
PLAT737_ALERT_1_B D...A   Calc   2.822(17), Rep    2.823(3) ......       5.67 su-Rat
              N2   -O3W     1.555   3.566

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.478     0.801
            Tmin' and Tmax expected:      0.623     0.793
            RR' =      0.760
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.16
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3W1   ..  H4W2    ..       2.14 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         13
PLAT737_ALERT_1_C D...A   Calc    2.777(9), Rep    2.775(3) ......       3.00 su-Rat
              O4W  -O3W     1.555   2.556

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku, 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[[diaqua(imidazole)cadmium(II)]-µ-3-carboxylatophenoxyacetato] trihydrate]

Crystal data

[Cd(C9H6O5)(C3H4N2)(H2O)2]·3H2O	F(000) = 936
Mr = 464.70	Dx = 1.746 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 15434 reflections
a = 8.574 (2) Å	θ = 3.0–27.5°
b = 11.467 (2) Å	µ = 1.29 mm^−1
c = 18.374 (3) Å	T = 295 K
β = 101.88 (3)°	Block, colorless
V = 1767.9 (6) Å^3	0.36 × 0.25 × 0.18 mm
Z = 4

Data collection

Rigaki R-AXIS RAPID IP diffractometer	3995 independent reflections
Radiation source: fine-focus sealed tube	3607 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→9
Tmin = 0.478, Tmax = 0.801	k = −14→14
16669 measured reflections	l = −23→23

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.063	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0394P)^2 + 0.5011P] where P = (Fo^2 + 2Fc^2)/3
3995 reflections	(Δ/σ)max = 0.001
237 parameters	Δρmax = 0.67 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.46649 (2)	0.58361 (1)	0.64668 (1)	0.03011 (6)
O1	0.5231 (2)	0.7900 (1)	0.6438 (1)	0.0423 (3)
O2	0.5552 (2)	0.6852 (1)	0.5486 (1)	0.0370 (3)
O3	0.7954 (2)	0.9455 (1)	0.3878 (1)	0.0540 (5)
O4	0.8890 (2)	0.8888 (1)	0.2652 (1)	0.0450 (4)
O5	0.9147 (2)	1.0709 (1)	0.2335 (1)	0.0419 (4)
O1w	0.7272 (2)	0.5770 (2)	0.7043 (1)	0.0567 (5)
O2w	0.5260 (3)	0.4120 (1)	0.5880 (1)	0.0549 (5)
O3w	0.1465 (2)	0.3097 (1)	0.650 (1)	0.0500 (4)
O4w	0.5884 (3)	0.8880 (2)	0.7780 (1)	0.0983 (9)
O5w	0.8634 (4)	0.7632 (3)	0.7895 (2)	0.067 (1)	0.747 (7)
O5w'	0.974 (2)	0.7088 (9)	0.7973 (5)	0.077 (4)	0.253 (7)
N1	0.2123 (2)	0.6040 (2)	0.5866 (1)	0.0396 (4)
N2	0.0056 (2)	0.6425 (2)	0.4983 (1)	0.0475 (4)
C1	0.0807 (3)	0.6189 (2)	0.6174 (1)	0.0464 (5)
C2	−0.0465 (3)	0.6423 (2)	0.5638 (2)	0.0524 (6)
C3	0.1611 (3)	0.6186 (2)	0.5143 (1)	0.0420 (5)
C4	0.5689 (2)	0.7803 (2)	0.5832 (1)	0.0307 (4)
C5	0.6455 (2)	0.8823 (2)	0.5533 (1)	0.0306 (4)
C6	0.6776 (3)	0.9855 (2)	0.5935 (1)	0.0423 (5)
C7	0.7516 (3)	1.0766 (2)	0.5648 (1)	0.0475 (6)
C8	0.7929 (3)	1.0670 (2)	0.4959 (1)	0.0397 (5)
C9	0.7602 (2)	0.9649 (2)	0.4563 (1)	0.0354 (4)
C10	0.6870 (2)	0.8723 (2)	0.4849 (1)	0.0339 (4)
C11	0.8541 (3)	1.0392 (2)	0.3513 (1)	0.0397 (4)
C12	0.8871 (2)	0.9944 (2)	0.2785 (1)	0.0351 (4)
H1w1	0.7778	0.6301	0.7288	0.068*
H1w2	0.7796	0.5173	0.7088	0.068*
H2w1	0.5459	0.3583	0.6181	0.066*
H2w2	0.4911	0.3823	0.5465	0.066*
H3w1	0.1486	0.2442	0.6688	0.060*
H3w2	0.2330	0.3420	0.6669	0.060*
H4w1	0.5656	0.8635	0.7345	0.118*
H4w2	0.5251	0.8594	0.8014	0.118*
H5w1	0.7903	0.8091	0.7730	0.081*	0.747 (7)
H5w2	0.9313	0.7802	0.7655	0.081*	0.747 (7)
H5w3	1.0335	0.7323	0.7700	0.092*	0.253 (7)
H5w4	1.0267	0.6542	0.8216	0.092*	0.253 (7)
H2n	−0.0514	0.6556	0.4548	0.066 (9)*
H1	0.0801	0.6136	0.6678	0.056*
H2	−0.1500	0.6557	0.5699	0.063*
H3	0.2251	0.6130	0.4792	0.050*
H6	0.6493	0.9931	0.6394	0.051*
H7	0.7740	1.1452	0.5920	0.057*
H8	0.8421	1.1287	0.4768	0.048*
H10	0.6660	0.8035	0.4579	0.041*
H11a	0.9513	1.0696	0.3821	0.048*
H11b	0.7761	1.1016	0.3420	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03079 (9)	0.03483 (9)	0.02574 (9)	−0.00194 (5)	0.00822 (6)	0.00106 (5)
O1	0.059 (1)	0.043 (1)	0.030 (1)	−0.007 (1)	0.023 (1)	−0.001 (1)
O2	0.047 (1)	0.036 (1)	0.030 (1)	−0.007 (1)	0.015 (1)	−0.002 (1)
O3	0.094 (1)	0.038 (1)	0.042 (1)	−0.013 (1)	0.042 (1)	−0.007 (1)
O4	0.066 (1)	0.041 (1)	0.033 (1)	0.001 (1)	0.022 (1)	0.001 (1)
O5	0.052 (1)	0.045 (1)	0.033 (1)	0.000 (1)	0.019 (1)	0.007 (1)
O1w	0.041 (1)	0.049 (1)	0.070 (1)	0.003 (1)	−0.011 (1)	−0.011 (1)
O2w	0.086 (1)	0.045 (1)	0.033 (1)	0.007 (1)	0.010 (1)	−0.008 (1)
O3w	0.055 (1)	0.040 (1)	0.051 (1)	−0.005 (1)	0.002 (1)	0.008 (1)
O4w	0.120 (2)	0.112 (2)	0.076 (2)	−0.070 (2)	0.049 (2)	−0.047 (1)
O5w	0.067 (2)	0.061 (2)	0.072 (2)	−0.019 (2)	0.009 (2)	−0.007 (1)
O5w'	0.079 (8)	0.060 (6)	0.087 (6)	−0.022 (5)	0.007 (5)	0.017 (4)
N1	0.033 (1)	0.046 (1)	0.040 (1)	0.000 (1)	0.009 (1)	0.004 (1)
N2	0.040 (1)	0.049 (1)	0.049 (1)	0.001 (1)	−0.002 (1)	0.007 (1)
C1	0.039 (1)	0.058 (1)	0.044 (1)	0.003 (1)	0.015 (1)	0.001 (1)
C2	0.035 (1)	0.057 (2)	0.066 (2)	0.009 (1)	0.012 (1)	0.002 (1)
C3	0.038 (1)	0.048 (1)	0.041 (1)	−0.004 (1)	0.008 (1)	0.005 (1)
C4	0.032 (1)	0.034 (1)	0.027 (1)	0.001 (1)	0.008 (1)	0.002 (1)
C5	0.033 (1)	0.033 (1)	0.027 (1)	0.001 (1)	0.009 (1)	0.001 (1)
C6	0.057 (1)	0.041 (1)	0.033 (1)	−0.004 (1)	0.020 (1)	−0.004 (1)
C7	0.069 (2)	0.037 (1)	0.041 (1)	−0.010 (1)	0.021 (1)	−0.009 (1)
C8	0.051 (1)	0.035 (1)	0.039 (1)	−0.006 (1)	0.021 (1)	−0.002 (1)
C9	0.045 (1)	0.036 (1)	0.029 (1)	0.002 (1)	0.016 (1)	0.001 (1)
C10	0.044 (1)	0.031 (1)	0.029 (1)	0.000 (1)	0.012 (1)	−0.003 (1)
C11	0.052 (1)	0.040 (1)	0.033 (1)	0.000 (1)	0.020 (1)	0.002 (1)
C12	0.034 (1)	0.043 (1)	0.030 (1)	0.001 (1)	0.010 (1)	0.003 (1)

Geometric parameters (Å, º)

Cd1—O1	2.418 (2)	C9—C10	1.390 (3)
Cd1—O2	2.398 (1)	C11—C12	1.513 (3)
Cd1—O4^i	2.424 (2)	O1w—H1w1	0.82
Cd1—O5^i	2.484 (2)	O1w—H1w2	0.81
Cd1—O1w	2.270 (2)	O2w—H2w1	0.82
Cd1—O2w	2.350 (2)	O2w—H2w2	0.83
Cd1—N1	2.244 (2)	O3w—H3w1	0.82
O1—C4	1.259 (2)	O3w—H3w2	0.83
O2—C4	1.256 (2)	O4w—H4w1	0.83
O3—C9	1.373 (2)	O4w—H4w2	0.83
O3—C11	1.413 (3)	O5w—H5w1	0.83
O4—C12	1.236 (3)	O5w—H5w2	0.82
O5—C12	1.260 (2)	O5w'—H5w3	0.83
N1—C3	1.321 (3)	O5w'—H5w4	0.84
N1—C1	1.373 (3)	N2—H2n	0.86
N2—C3	1.333 (3)	C1—H1	0.93
N2—C2	1.368 (3)	C2—H2	0.93
C1—C2	1.338 (3)	C3—H3	0.93
C4—C5	1.500 (3)	C6—H6	0.93
C5—C10	1.380 (3)	C7—H7	0.93
C5—C6	1.391 (3)	C8—H8	0.93
C6—C7	1.382 (3)	C10—H10	0.93
C7—C8	1.386 (3)	C11—H11a	0.97
C8—C9	1.377 (3)	C11—H11b	0.97
O1—Cd1—O2	53.98 (5)	C9—C8—C7	119.2 (2)
O1—Cd1—O4^i	89.16 (5)	O3—C9—C8	124.3 (2)
O1—Cd1—O5^i	140.81 (5)	O3—C9—C10	115.1 (2)
O1—Cd1—O1w	81.97 (6)	C8—C9—C10	120.6 (2)
O1—Cd1—O2w	138.24 (6)	C5—C10—C9	120.1 (2)
O1—Cd1—N1	93.80 (6)	O3—C11—C12	108.1 (2)
O2—Cd1—O4^i	143.11 (5)	O4—C12—O5	122.7 (2)
O2—Cd1—O5^i	162.83 (5)	O4—C12—C11	121.3 (2)
O2—Cd1—O1w	86.15 (7)	O5—C12—C11	116.0 (2)
O2—Cd1—O2w	85.97 (6)	Cd1—O1w—H1w1	125.9
O2—Cd1—N1	90.32 (6)	Cd1—O1w—H1w2	123.1
O4^i—Cd1—O5^i	53.00 (5)	H1w1—O1w—H1w2	110.4
O4^i—Cd1—O1w	90.63 (8)	Cd1—O2w—H2w1	110.7
O4^i—Cd1—O2w	130.29 (6)	Cd1—O2w—H2w2	133.7
O4^i—Cd1—N1	90.60 (7)	H2w1—O2w—H2w2	107.2
O5^i—Cd1—O1w	88.01 (7)	H3w1—O3w—H3w2	108.1
O5^i—Cd1—O2w	77.38 (6)	H4w1—O4w—H4w2	108.5
O5^i—Cd1—N1	96.11 (6)	H5w1—O5w—H5w2	102.7
O1w—Cd1—O2w	84.25 (7)	H5w3—O5w'—H5w4	103.6
O1w—Cd1—N1	175.58 (7)	C3—N2—H2n	126.3
O2w—Cd1—N1	98.17 (7)	C2—N2—H2n	126.3
C4—O1—Cd1	92.0 (1)	C2—C1—H1	125.2
C4—O2—Cd1	93.0 (1)	N1—C1—H1	125.2
C9—O3—C11	118.6 (2)	C1—C2—H2	126.8
C12—O4—Cd1^ii	93.8 (1)	N2—C2—H2	126.8
C12—O5—Cd1^ii	90.4 (1)	N1—C3—H3	124.5
C3—N1—C1	105.5 (2)	N2—C3—H3	124.5
C3—N1—Cd1	126.6 (2)	C7—C6—H6	120.1
C1—N1—Cd1	127.4 (2)	C5—C6—H6	120.1
C3—N2—C2	107.4 (2)	C6—C7—H7	119.6
C2—C1—N1	109.7 (2)	C8—C7—H7	119.6
C1—C2—N2	106.5 (2)	C9—C8—H8	120.4
N1—C3—N2	111.0 (2)	C7—C8—H8	120.4
O2—C4—O1	120.7 (2)	C5—C10—H10	119.9
O2—C4—C5	119.6 (2)	C9—C10—H10	119.9
O1—C4—C5	119.7 (2)	O3—C11—H11a	110.1
C10—C5—C6	119.6 (2)	C12—C11—H11a	110.1
C10—C5—C4	118.9 (2)	O3—C11—H11b	110.1
C6—C5—C4	121.5 (2)	C12—C11—H11b	110.1
C7—C6—C5	119.8 (2)	H11a—C11—H11b	108.4
C6—C7—C8	120.7 (2)
N1—Cd1—O1—C4	−91.1 (1)	C2—N2—C3—N1	−0.5 (3)
O1w—Cd1—O1—C4	87.6 (1)	Cd1—O2—C4—O1	−6.3 (2)
O2w—Cd1—O1—C4	15.6 (2)	Cd1—O2—C4—C5	171.6 (2)
O2—Cd1—O1—C4	−3.5 (1)	Cd1—O1—C4—O2	6.3 (2)
O4^i—Cd1—O1—C4	178.3 (1)	Cd1—O1—C4—C5	−171.7 (2)
O5^i—Cd1—O1—C4	164.4 (1)	O2—C4—C5—C10	5.6 (3)
N1—Cd1—O2—C4	98.0 (1)	O1—C4—C5—C10	−176.5 (2)
O1w—Cd1—O2—C4	−79.4 (1)	O2—C4—C5—C6	−173.4 (2)
O2w—Cd1—O2—C4	−163.9 (1)	O1—C4—C5—C6	4.5 (3)
O1—Cd1—O2—C4	3.5 (1)	C10—C5—C6—C7	−0.5 (3)
O4^i—Cd1—O2—C4	6.5 (2)	C4—C5—C6—C7	178.5 (2)
O5^i—Cd1—O2—C4	−149.8 (2)	C5—C6—C7—C8	0.7 (4)
O2w—Cd1—N1—C3	−61.4 (2)	C6—C7—C8—C9	−0.4 (4)
O2—Cd1—N1—C3	24.6 (2)	C11—O3—C9—C8	−6.8 (3)
O1—Cd1—N1—C3	78.5 (2)	C11—O3—C9—C10	173.3 (2)
O4^i—Cd1—N1—C3	167.7 (2)	C7—C8—C9—O3	180.0 (2)
O5^i—Cd1—N1—C3	−139.5 (2)	C7—C8—C9—C10	−0.2 (4)
O2w—Cd1—N1—C1	127.8 (2)	C6—C5—C10—C9	−0.1 (3)
O2—Cd1—N1—C1	−146.2 (2)	C4—C5—C10—C9	−179.1 (2)
O1—Cd1—N1—C1	−92.3 (2)	O3—C9—C10—C5	−179.7 (2)
O4^i—Cd1—N1—C1	−3.1 (2)	C8—C9—C10—C5	0.4 (3)
O5^i—Cd1—N1—C1	49.7 (2)	C9—O3—C11—C12	178.6 (2)
C3—N1—C1—C2	−0.1 (3)	Cd1^ii—O4—C12—O5	2.4 (2)
Cd1—N1—C1—C2	172.3 (2)	Cd1^ii—O4—C12—C11	−176.3 (2)
N1—C1—C2—N2	−0.2 (3)	Cd1^ii—O5—C12—O4	−2.4 (2)
C3—N2—C2—C1	0.4 (3)	Cd1^ii—O5—C12—C11	176.5 (2)
C1—N1—C3—N2	0.4 (3)	O3—C11—C12—O4	−12.6 (3)
Cd1—N1—C3—N2	−172.1 (1)	O3—C11—C12—O5	168.6 (2)

Symmetry codes: (i) x−1/2, −y+3/2, z+1/2; (ii) x+1/2, −y+3/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O5w	0.82	1.94	2.760 (3)	171
O1w—H1w2···O4w^iii	0.81	1.85	2.662 (3)	176
O2w—H2w1···O5w^iii	0.82	2.03	2.828 (3)	163
O2w—H2w2···O2^iv	0.83	1.88	2.703 (2)	171
O3w—H3w1···O4^iv	0.82	2.02	2.809 (2)	161
O3w—H3w2···O5^i	0.83	2.03	2.839 (2)	163
O4w—H4w2···O3w^v	0.83	1.96	2.775 (3)	172
O4w—H4w1···O1	0.83	1.84	2.663 (3)	172
O5w—H5w1···O4w	0.83	1.97	2.729 (5)	152
O5w—H5w2···O5^vi	0.82	2.16	2.784 (3)	133
O5w′—H5w3···O5^vi	0.83	2.30	2.799 (8)	119
N2—H2n···O3w^vii	0.86	1.97	2.823 (3)	170

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