A two-dimensional cadmium(II)–imino­diacetate polymer

The title compound, poly[[aqua­tri-μ₃-imino­diacetato-tricadmium(II)] trihydrate], {[Cd₃(C₄H₅NO₄)₃(H₂O)]·3H₂O}_n, consists of a polymeric Cd^II–imino­diacetate network and uncoordinated water mol­ecules. One Cd atom located on a general position is surrounded by three imino­diacetate (IDA) dianions, while a second Cd atom located on a mirror plane is coordinated by three IDA dianions and one water mol­ecule. Both Cd^II atoms possess distorted octa­hedral coordination geometries. The imino­diacetate dianion bridges neighbouring Cd^II atoms to form polymeric sheets.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.007 Å
• H-atom completeness 92%
• Disorder in solvent or counterion
• R factor = 0.033
• wR factor = 0.061
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



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 ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .       O2WA
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .       O2WB
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd2
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C12 H23 Cd3 N3 O16
            Atom count from the _atom_site data:  C12 H21 Cd3 N3 O16
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C12 H23 Cd3 N3 O16
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         92.00     84.00    8.00
           Cd        12.00     12.00    0.00
           N         12.00     12.00    0.00
           O         64.00     64.00    0.00

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

   8 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 123
              O,O-bidentate fashion to atom Cd1 to complete a CdO~4~N2~ octahedral
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

poly[[aquatri-µ₃-iminodiacetato-cadmium(III)] trihydrate]

Crystal data

[Cd3(C4H5NO4)3(H2O)]·3H2O	F(000) = 1552
Mr = 802.54	Dx = 2.357 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 9866 reflections
a = 15.8286 (11) Å	θ = 3.0–24.0°
b = 21.2483 (16) Å	µ = 2.88 mm^−1
c = 6.7247 (9) Å	T = 295 K
V = 2261.7 (4) Å^3	Prism, colourless
Z = 4	0.32 × 0.30 × 0.22 mm

Data collection

Rigaku R-AXIS RAPID diffractometer	2051 independent reflections
Radiation source: fine-focus sealed tube	2012 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 10.00 pixels mm^-1	θmax = 25.0°, θmin = 1.9°
ω scans	h = −18→17
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −24→25
Tmin = 0.410, Tmax = 0.525	l = −7→7
11022 measured reflections

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)] = 0.033	Hydrogen site location: difmap and geom
wR(F^2) = 0.061	H-atom parameters constrained
S = 1.27	w = 1/[σ^2(Fo^2) + (0.0119P)^2 + 6.6406P] where P = (Fo^2 + 2Fc^2)/3
2051 reflections	(Δ/σ)max = 0.001
166 parameters	Δρmax = 0.67 e Å^−3
0 restraints	Δρmin = −0.53 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	Occ. (<1)
Cd1	0.76850 (2)	0.588818 (15)	0.69963 (5)	0.03077 (11)
Cd2	0.70140 (3)	0.7500	0.11197 (7)	0.03166 (13)
N1	0.6255 (2)	0.57427 (16)	0.6655 (5)	0.0293 (8)
H1	0.5993	0.6028	0.7520	0.050*
N2	0.8408 (3)	0.7500	1.2237 (7)	0.0276 (11)
H2	0.8371	0.7500	1.3636	0.050*
O1	0.7175 (2)	0.66130 (16)	0.4586 (5)	0.0436 (9)
O2	0.6158 (2)	0.67501 (15)	0.2388 (5)	0.0427 (8)
O3	0.7293 (2)	0.50758 (15)	0.9160 (5)	0.0402 (8)
O4	0.6285 (2)	0.44090 (16)	0.9933 (5)	0.0443 (9)
O5	0.7701 (2)	0.67141 (14)	0.9368 (5)	0.0387 (8)
O6	0.8827 (2)	0.61228 (15)	0.9172 (5)	0.0420 (8)
O7	0.6309 (4)	0.7500	−0.1994 (8)	0.0621 (16)
H7A	0.5782	0.7500	−0.1789	0.050*
H7B	0.6550	0.7500	−0.3257	0.050*
O1W	0.5106 (2)	0.63954 (19)	−0.0606 (6)	0.0615 (11)
H1A	0.5367	0.6512	0.0636	0.050*
H1B	0.4827	0.6044	−0.0764	0.050*
O2WA	0.4632 (10)	0.7500	−0.256 (2)	0.084 (4)	0.50
O2WB	0.4087 (10)	0.7500	−0.161 (2)	0.082 (4)	0.50
C1	0.6486 (3)	0.6465 (2)	0.3829 (7)	0.0328 (10)
C2	0.5994 (3)	0.5908 (2)	0.4633 (7)	0.0357 (11)
H2A	0.5396	0.6009	0.4631	0.043*
H2B	0.6079	0.5549	0.3766	0.043*
C3	0.6002 (3)	0.5112 (2)	0.7291 (7)	0.0346 (11)
H3A	0.6017	0.4830	0.6156	0.042*
H3B	0.5426	0.5126	0.7777	0.042*
C4	0.6571 (3)	0.4857 (2)	0.8906 (7)	0.0333 (10)
C5	0.8435 (3)	0.6569 (2)	0.9943 (7)	0.0305 (10)
C6	0.8838 (3)	0.6915 (2)	1.1654 (7)	0.0351 (11)
H6A	0.8856	0.6637	1.2796	0.042*
H6B	0.9417	0.7015	1.1297	0.042*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02817 (18)	0.03337 (19)	0.0308 (2)	−0.00499 (14)	−0.00198 (14)	0.00027 (14)
Cd2	0.0286 (3)	0.0282 (2)	0.0382 (3)	0.000	0.0013 (2)	0.000
N1	0.031 (2)	0.0243 (18)	0.032 (2)	−0.0010 (15)	0.0027 (16)	0.0078 (16)
N2	0.035 (3)	0.028 (3)	0.020 (3)	0.000	−0.007 (2)	0.000
O1	0.041 (2)	0.046 (2)	0.044 (2)	−0.0154 (16)	−0.0095 (16)	0.0143 (17)
O2	0.0386 (19)	0.0467 (19)	0.043 (2)	−0.0088 (16)	−0.0092 (16)	0.0210 (17)
O3	0.0363 (19)	0.0432 (19)	0.041 (2)	−0.0042 (16)	−0.0078 (15)	0.0122 (16)
O4	0.043 (2)	0.0445 (19)	0.045 (2)	−0.0095 (16)	−0.0053 (17)	0.0232 (17)
O5	0.0392 (19)	0.0362 (18)	0.041 (2)	0.0046 (15)	−0.0086 (15)	−0.0109 (15)
O6	0.043 (2)	0.0350 (18)	0.048 (2)	0.0047 (15)	0.0016 (16)	−0.0122 (16)
O7	0.059 (4)	0.086 (4)	0.040 (3)	0.000	−0.012 (3)	0.000
O1W	0.058 (2)	0.073 (3)	0.054 (3)	−0.019 (2)	0.003 (2)	−0.020 (2)
O2WA	0.086 (11)	0.084 (10)	0.083 (11)	0.000	−0.028 (9)	0.000
O2WB	0.078 (11)	0.106 (11)	0.063 (10)	0.000	−0.009 (8)	0.000
C1	0.033 (3)	0.031 (2)	0.034 (3)	0.001 (2)	0.006 (2)	0.003 (2)
C2	0.030 (2)	0.038 (3)	0.039 (3)	−0.004 (2)	−0.007 (2)	0.008 (2)
C3	0.031 (2)	0.031 (2)	0.042 (3)	−0.004 (2)	−0.001 (2)	0.006 (2)
C4	0.036 (3)	0.031 (2)	0.032 (3)	0.001 (2)	0.001 (2)	0.002 (2)
C5	0.033 (3)	0.029 (2)	0.029 (2)	−0.003 (2)	0.000 (2)	0.003 (2)
C6	0.034 (3)	0.032 (2)	0.039 (3)	0.006 (2)	−0.013 (2)	−0.006 (2)

Geometric parameters (Å, º)

Cd1—N1	2.296 (4)	O1—C1	1.244 (5)
Cd1—O1	2.377 (3)	O2—C1	1.256 (5)
Cd1—O4^i	2.232 (3)	O3—C4	1.246 (5)
Cd1—O5	2.371 (3)	O4—C4	1.261 (5)
Cd1—O6	2.378 (3)	O5—C5	1.263 (5)
Cd2—N2^ii	2.331 (5)	O6—C5	1.246 (5)
Cd2—O2	2.259 (3)	O7—H7A	0.8451
Cd1—O3	2.341 (3)	O7—H7B	0.9312
Cd2—O2^iii	2.259 (3)	O1W—H1A	0.9637
Cd2—O5^ii	2.315 (3)	O1W—H1B	0.8747
Cd2—O5^iv	2.315 (3)	C1—C2	1.515 (6)
Cd2—O7	2.373 (5)	C2—H2A	0.9700
N1—C3	1.462 (5)	C2—H2B	0.9700
N1—C2	1.465 (6)	C3—C4	1.512 (6)
N1—H1	0.9373	C3—H3A	0.9700
N2—C6^iii	1.470 (5)	C3—H3B	0.9700
N2—C6	1.470 (5)	C5—C6	1.508 (6)
N2—Cd2^v	2.331 (5)	C6—H6A	0.9700
N2—H2	0.9423	C6—H6B	0.9700
O4^i—Cd1—N1	128.32 (13)	C6^iii—N2—H2	107.2
O4^i—Cd1—O3	111.78 (13)	C6—N2—H2	107.2
N1—Cd1—O3	72.65 (11)	Cd2^v—N2—H2	105.3
O4^i—Cd1—O5	128.29 (11)	C1—O1—Cd1	114.4 (3)
N1—Cd1—O5	100.20 (12)	C1—O2—Cd2	112.5 (3)
O3—Cd1—O5	97.50 (12)	C4—O3—Cd1	115.6 (3)
O4^i—Cd1—O1	90.45 (13)	C4—O4—Cd1^vi	106.9 (3)
N1—Cd1—O1	71.59 (11)	C5—O5—Cd2^v	116.9 (3)
O3—Cd1—O1	144.24 (11)	C5—O5—Cd1	92.0 (3)
O5—Cd1—O1	89.00 (12)	Cd2^v—O5—Cd1	150.61 (15)
O4^i—Cd1—O6	83.48 (12)	C5—O6—Cd1	92.1 (3)
N1—Cd1—O6	147.03 (13)	Cd2—O7—H7A	108.7
O3—Cd1—O6	88.48 (11)	Cd2—O7—H7B	127.8
O5—Cd1—O6	54.78 (11)	H7A—O7—H7B	123.5
O1—Cd1—O6	122.80 (11)	H1A—O1W—H1B	122.8
O4^i—Cd1—C5	106.50 (13)	O1—C1—O2	123.8 (4)
N1—Cd1—C5	124.98 (13)	O1—C1—C2	120.1 (4)
O3—Cd1—C5	93.13 (12)	O2—C1—C2	116.0 (4)
O5—Cd1—C5	27.59 (12)	N1—C2—C1	111.9 (4)
O1—Cd1—C5	107.45 (12)	N1—C2—H2A	109.2
O6—Cd1—C5	27.19 (12)	C1—C2—H2A	109.2
O2—Cd2—O2^iii	89.71 (18)	N1—C2—H2B	109.2
O2—Cd2—O5^ii	88.00 (12)	C1—C2—H2B	109.2
O2^iii—Cd2—O5^ii	169.33 (11)	H2A—C2—H2B	107.9
O2—Cd2—O5^iv	169.33 (11)	N1—C3—C4	112.0 (4)
O2^iii—Cd2—O5^iv	88.00 (12)	N1—C3—H3A	109.2
O5^ii—Cd2—O5^iv	92.34 (17)	C4—C3—H3A	109.2
O2—Cd2—N2^ii	116.50 (11)	N1—C3—H3B	109.2
O2^iii—Cd2—N2^ii	116.50 (11)	C4—C3—H3B	109.2
O5^ii—Cd2—N2^ii	73.72 (11)	H3A—C3—H3B	107.9
O5^iv—Cd2—N2^ii	73.72 (11)	O3—C4—O4	122.5 (4)
O2—Cd2—O7	92.92 (14)	O3—C4—C3	120.8 (4)
O2^iii—Cd2—O7	92.92 (13)	O4—C4—C3	116.8 (4)
O5^ii—Cd2—O7	76.80 (13)	O6—C5—O5	121.1 (4)
O5^iv—Cd2—O7	76.80 (13)	O6—C5—C6	118.5 (4)
N2^ii—Cd2—O7	136.9 (2)	O5—C5—C6	120.3 (4)
C3—N1—C2	114.5 (4)	O6—C5—Cd1	60.7 (2)
C3—N1—Cd1	111.4 (3)	O5—C5—Cd1	60.4 (2)
C2—N1—Cd1	109.8 (3)	C6—C5—Cd1	176.8 (3)
C3—N1—H1	106.9	N2—C6—C5	114.8 (4)
C2—N1—H1	107.2	N2—C6—H6A	108.6
Cd1—N1—H1	106.7	C5—C6—H6A	108.6
C6^iii—N2—C6	115.4 (5)	N2—C6—H6B	108.6
C6^iii—N2—Cd2^v	110.6 (3)	C5—C6—H6B	108.6
C6—N2—Cd2^v	110.6 (3)	H6A—C6—H6B	107.5
O4^i—Cd1—N1—C3	81.9 (3)	N1—Cd1—O6—C5	−45.9 (4)
O3—Cd1—N1—C3	−22.5 (3)	O3—Cd1—O6—C5	−99.9 (3)
O5—Cd1—N1—C3	−117.3 (3)	O5—Cd1—O6—C5	0.4 (2)
O1—Cd1—N1—C3	157.2 (3)	O1—Cd1—O6—C5	61.7 (3)
O6—Cd1—N1—C3	−80.3 (4)	Cd1—O1—C1—O2	−172.3 (4)
C5—Cd1—N1—C3	−104.0 (3)	Cd1—O1—C1—C2	7.4 (6)
O4^i—Cd1—N1—C2	−46.0 (3)	Cd2—O2—C1—O1	5.8 (6)
O3—Cd1—N1—C2	−150.4 (3)	Cd2—O2—C1—C2	−173.8 (3)
O5—Cd1—N1—C2	114.9 (3)	C3—N1—C2—C1	−162.5 (4)
O1—Cd1—N1—C2	29.4 (3)	Cd1—N1—C2—C1	−36.4 (4)
O6—Cd1—N1—C2	151.8 (3)	O1—C1—C2—N1	19.9 (6)
C5—Cd1—N1—C2	128.2 (3)	O2—C1—C2—N1	−160.5 (4)
O4^i—Cd1—O1—C1	110.0 (3)	C2—N1—C3—C4	155.3 (4)
N1—Cd1—O1—C1	−20.7 (3)	Cd1—N1—C3—C4	30.0 (5)
O3—Cd1—O1—C1	−20.3 (4)	Cd1—O3—C4—O4	178.4 (4)
O5—Cd1—O1—C1	−121.8 (3)	Cd1—O3—C4—C3	−0.1 (6)
O6—Cd1—O1—C1	−167.5 (3)	Cd1^vi—O4—C4—O3	−2.4 (6)
C5—Cd1—O1—C1	−142.6 (3)	Cd1^vi—O4—C4—C3	176.1 (3)
O2^iii—Cd2—O2—C1	−108.9 (3)	N1—C3—C4—O3	−20.7 (6)
O5^ii—Cd2—O2—C1	81.5 (3)	N1—C3—C4—O4	160.8 (4)
O5^iv—Cd2—O2—C1	173.5 (6)	Cd1—O6—C5—O5	−0.8 (4)
N2^ii—Cd2—O2—C1	10.8 (4)	Cd1—O6—C5—C6	176.4 (4)
O7—Cd2—O2—C1	158.2 (3)	Cd2^v—O5—C5—O6	175.1 (3)
O4^i—Cd1—O3—C4	−112.4 (3)	Cd1—O5—C5—O6	0.8 (4)
N1—Cd1—O3—C4	12.7 (3)	Cd2^v—O5—C5—C6	−2.0 (5)
O5—Cd1—O3—C4	111.1 (3)	Cd1—O5—C5—C6	−176.4 (4)
O1—Cd1—O3—C4	12.3 (4)	Cd2^v—O5—C5—Cd1	174.4 (3)
O6—Cd1—O3—C4	165.2 (3)	O4^i—Cd1—C5—O6	−33.3 (3)
C5—Cd1—O3—C4	138.4 (3)	N1—Cd1—C5—O6	151.5 (2)
O4^i—Cd1—O5—C5	−43.2 (3)	O3—Cd1—C5—O6	80.5 (3)
N1—Cd1—O5—C5	156.0 (3)	O5—Cd1—C5—O6	−179.2 (4)
O3—Cd1—O5—C5	82.4 (3)	O1—Cd1—C5—O6	−129.1 (3)
O1—Cd1—O5—C5	−132.9 (3)	O4^i—Cd1—C5—O5	146.0 (3)
O6—Cd1—O5—C5	−0.4 (2)	N1—Cd1—C5—O5	−29.3 (3)
O4^i—Cd1—O5—Cd2^v	147.1 (3)	O3—Cd1—C5—O5	−100.2 (3)
N1—Cd1—O5—Cd2^v	−13.7 (3)	O1—Cd1—C5—O5	50.1 (3)
O3—Cd1—O5—Cd2^v	−87.4 (3)	O6—Cd1—C5—O5	179.2 (4)
O1—Cd1—O5—Cd2^v	57.4 (3)	C6^iii—N2—C6—C5	−106.0 (5)
O6—Cd1—O5—Cd2^v	−170.1 (4)	Cd2^v—N2—C6—C5	20.6 (5)
C5—Cd1—O5—Cd2^v	−169.7 (5)	O6—C5—C6—N2	169.5 (4)
O4^i—Cd1—O6—C5	148.0 (3)	O5—C5—C6—N2	−13.3 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1W^v	0.94	2.04	2.937 (5)	159
O1W—H1A···O2	0.96	1.79	2.719 (5)	160
O1W—H1B···O4^vii	0.87	2.08	2.824 (5)	142
N2—H2···O2WB^viii	0.94	2.30	3.131 (15)	147
O7—H7A···O2WA	0.85	1.89	2.682 (17)	155

Symmetry codes: (v) x, y, z+1; (vii) −x+1, −y+1, −z+1; (viii) x+1/2, −y+3/2, −z+3/2.