catena-Poly[[[(acetato-κ2O,O′)aqua­cadmium(II)]-μ-l-threoninato-κ3N,O:O′] monohydrate]

Abila Jeba Queen, M.; Bright, K.C.; Mary Delphine, S.

doi:10.1107/S2414314618017704

catena-Poly[[[(acetato-κ²O,O′)aquacadmium(II)]-μ-L-threoninato-κ³N,O:O′] monohydrate]

M. Abila Jeba Queen, K. C. Bright and S. Mary Delphine

The title compound, {[Cd(C₂H₃O₂)(C₄H₈NO₃)(H₂O)]·H₂O}_n, was synthesized from the reaction between L-threonine and cadmium acetate dihydrate. The complex consists of the Cd^II metal ion bonded to bidentate threonine and acetate anions, and one water molecule. The carboxylate group of L-threonine bridges two metal cations related by the crystallographic screw axis parallel to [010], to form a one-dimensional polymeric structure in the crystal. The asymmetric unit is completed by one lattice water molecule, which is involved in hydrogen bonds.

Keywords: crystal structure; L-threonine; cadmium acetate; hydrogen bonding.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314618017704/bh4041sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314618017704/bh4041Isup2.hkl Contains datablock I

CCDC reference: 1885062

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.021
wR factor = 0.048
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.93 Note
PLAT222_ALERT_3_C Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range       10.0 Ratio
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
PLAT245_ALERT_2_C U(iso) H1B       Smaller than U(eq) N1        by      0.013 Ang   2
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          9 Note
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio
PLAT791_ALERT_4_G Model has Chirality at C2          (Chiral SPGR)          S Verify
PLAT791_ALERT_4_G Model has Chirality at C3          (Chiral SPGR)          R Verify
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1       (II)      .       2.07 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          7 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note

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

   2 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
   6 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2 and SAINT (Bruker, 2004); data reduction: SAINT and XPREP (Bruker, 2004); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).

catena-Poly[[[(acetato-κ²O,O')aquacadmium(II)]-µ-L-threoninato-κ³N,O:O'] monohydrate] top

Crystal data top

[Cd(C₂H₃O₂)(C₄H₈NO₃)(H₂O)]·H₂O	F(000) = 324
M_r = 325.59	D_x = 1.972 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71073 Å
a = 5.8199 (12) Å	Cell parameters from 2960 reflections
b = 8.8017 (16) Å	θ = 3.0–30.4°
c = 10.710 (2) Å	µ = 2.01 mm⁻¹
β = 91.916 (6)°	T = 293 K
V = 548.30 (18) Å³	Block, colourless
Z = 2	0.20 × 0.15 × 0.10 mm

Data collection top

Bruker Kappa APEXII CCD diffractometer	2373 independent reflections
Radiation source: fine-focus sealed tube	2215 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.027
ω and φ scan	θ_max = 27.0°, θ_min = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −4→7
T_min = 0.593, T_max = 0.746	k = −10→11
4756 measured reflections	l = −13→13

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.048	w = 1/[σ²(F_o²) + (0.0151P)²] where P = (F_o² + 2F_c²)/3
S = 1.06	(Δ/σ)_max < 0.001
2373 reflections	Δρ_max = 0.29 e Å⁻³
162 parameters	Δρ_min = −0.43 e Å⁻³
7 restraints	Absolute structure: Flack x determined using 960 quotients [(I⁺)-(I^-)]/[(I⁺)+(I^-)] (Parsons et al., 2013)
Primary atom site location: dual	Absolute structure parameter: −0.02 (2)

Special details top

Refinement. The atomic positions of H atoms bonded to C atoms and hydroxyl atom O5 were calculated, and these H atoms were refined as riding to their parent atoms, with an isotropic displacement parameter calculated as U_iso = 1.2–1.5U_eq(carrier atom). Water and amine H atoms were located in difference maps and refined freely. For these H atoms, N—H and O—H bond lengths were restrained to 0.90 (2) Å.

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

	x	y	z	U_iso*/U_eq
C1	0.1873 (8)	0.6187 (5)	−0.0589 (4)	0.0198 (10)
C2	0.3744 (8)	0.4946 (5)	−0.0609 (4)	0.0195 (10)
H2	0.5147	0.5378	−0.0222	0.023*
C3	0.4290 (8)	0.4515 (5)	−0.1958 (5)	0.0259 (13)
H3	0.4545	0.5438	−0.2446	0.031*
C4	0.6394 (9)	0.3493 (7)	−0.2005 (5)	0.0341 (13)
H4A	0.6058	0.2529	−0.1633	0.051*
H4B	0.7657	0.3962	−0.1552	0.051*
H4C	0.6794	0.3344	−0.2859	0.051*
C5	0.3471 (10)	0.3480 (7)	0.3548 (5)	0.0285 (12)
C6	0.5144 (12)	0.2946 (8)	0.4545 (6)	0.0476 (16)
H6A	0.4398	0.2238	0.5080	0.071*
H6B	0.5688	0.3799	0.5028	0.071*
H6C	0.6420	0.2457	0.4166	0.071*
N1	0.3104 (7)	0.3621 (4)	0.0142 (4)	0.0198 (9)
O1	0.1723 (8)	0.2697 (5)	0.3282 (4)	0.0481 (12)
O2	0.3858 (7)	0.4672 (5)	0.2946 (4)	0.0353 (10)
O3	0.0128 (6)	0.5995 (4)	0.0047 (4)	0.0272 (8)
O4	0.2300 (6)	0.7358 (4)	−0.1214 (3)	0.0265 (8)
O5	0.2331 (6)	0.3716 (3)	−0.2470 (3)	0.0285 (9)
H5	0.1896	0.4121	−0.3125	0.043*
O6	−0.1803 (7)	0.5625 (5)	0.2746 (4)	0.0394 (10)
O7	−0.0219 (9)	0.0255 (6)	0.4365 (4)	0.0514 (12)
Cd1	0.04345 (4)	0.41168 (6)	0.15898 (3)	0.02231 (10)
H1A	0.432 (6)	0.316 (6)	0.048 (4)	0.022 (14)*
H1B	0.253 (8)	0.286 (4)	−0.031 (4)	0.007 (12)*
H6D	−0.189 (11)	0.663 (3)	0.264 (6)	0.05 (2)*
H6E	−0.326 (6)	0.537 (8)	0.278 (6)	0.06 (2)*
H7A	0.052 (16)	0.110 (7)	0.416 (8)	0.10 (3)*
H7B	−0.009 (18)	0.045 (10)	0.517 (3)	0.09 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.023 (2)	0.015 (2)	0.021 (2)	0.0010 (19)	−0.0055 (19)	−0.0012 (19)
C2	0.018 (2)	0.017 (2)	0.023 (2)	−0.0004 (19)	−0.0003 (19)	0.002 (2)
C3	0.025 (2)	0.029 (4)	0.024 (2)	−0.0021 (18)	−0.0003 (18)	0.0040 (19)
C4	0.028 (3)	0.048 (3)	0.027 (3)	0.009 (2)	0.003 (2)	−0.006 (2)
C5	0.034 (3)	0.034 (3)	0.018 (3)	0.006 (2)	0.001 (2)	−0.001 (3)
C6	0.049 (4)	0.053 (4)	0.039 (3)	0.001 (3)	−0.015 (3)	0.004 (3)
N1	0.023 (2)	0.012 (2)	0.024 (2)	0.0013 (15)	−0.0024 (17)	0.0017 (16)
O1	0.044 (2)	0.053 (3)	0.046 (2)	−0.020 (2)	−0.017 (2)	0.025 (2)
O2	0.036 (2)	0.033 (2)	0.036 (2)	−0.0059 (17)	−0.006 (2)	0.0043 (19)
O3	0.0255 (17)	0.0204 (17)	0.0359 (19)	0.0047 (16)	0.0052 (15)	0.0076 (16)
O4	0.0274 (18)	0.0158 (17)	0.036 (2)	0.0014 (14)	−0.0011 (16)	0.0077 (15)
O5	0.0328 (17)	0.025 (3)	0.0270 (17)	0.0011 (14)	−0.0069 (14)	−0.0011 (13)
O6	0.034 (2)	0.027 (2)	0.058 (3)	−0.0007 (18)	0.017 (2)	−0.006 (2)
O7	0.069 (3)	0.043 (3)	0.041 (3)	−0.021 (2)	−0.014 (2)	0.006 (2)
Cd1	0.02215 (14)	0.02029 (16)	0.02456 (16)	−0.0006 (2)	0.00159 (10)	0.0020 (2)

Geometric parameters (Å, º) top

C1—O3	1.252 (6)	C6—H6B	0.9600
C1—O4	1.259 (6)	C6—H6C	0.9600
C1—C2	1.543 (6)	N1—Cd1	2.274 (4)
C2—N1	1.472 (6)	N1—H1A	0.89 (3)
C2—C3	1.537 (7)	N1—H1B	0.89 (3)
C2—H2	0.9800	O1—Cd1	2.306 (4)
C3—O5	1.432 (6)	O2—Cd1	2.475 (4)
C3—C4	1.521 (7)	O3—Cd1	2.340 (3)
C3—H3	0.9800	O4—Cd1ⁱ	2.247 (3)
C4—H4A	0.9600	O5—H5	0.8200
C4—H4B	0.9600	O6—Cd1	2.258 (4)
C4—H4C	0.9600	O6—H6D	0.89 (3)
C5—O1	1.254 (7)	O6—H6E	0.88 (3)
C5—O2	1.255 (6)	O7—H7A	0.89 (3)
C5—C6	1.497 (8)	O7—H7B	0.88 (3)
C5—Cd1	2.755 (6)	Cd1—O4ⁱⁱ	2.247 (3)
C6—H6A	0.9600

O3—C1—O4	125.3 (4)	Cd1—N1—H1A	111 (3)
O3—C1—C2	119.9 (4)	C2—N1—H1B	113 (3)
O4—C1—C2	114.8 (4)	Cd1—N1—H1B	105 (3)
N1—C2—C3	112.4 (4)	H1A—N1—H1B	99 (4)
N1—C2—C1	111.2 (4)	C5—O1—Cd1	96.9 (3)
C3—C2—C1	110.9 (4)	C5—O2—Cd1	88.9 (4)
N1—C2—H2	107.4	C1—O3—Cd1	115.8 (3)
C3—C2—H2	107.4	C1—O4—Cd1ⁱ	120.6 (3)
C1—C2—H2	107.4	C3—O5—H5	109.5
O5—C3—C4	109.2 (4)	Cd1—O6—H6D	123 (4)
O5—C3—C2	107.1 (4)	Cd1—O6—H6E	117 (5)
C4—C3—C2	111.6 (4)	H6D—O6—H6E	102 (6)
O5—C3—H3	109.6	H7A—O7—H7B	93 (8)
C4—C3—H3	109.6	O4ⁱⁱ—Cd1—O6	94.90 (13)
C2—C3—H3	109.6	O4ⁱⁱ—Cd1—N1	103.98 (13)
C3—C4—H4A	109.5	O6—Cd1—N1	155.03 (14)
C3—C4—H4B	109.5	O4ⁱⁱ—Cd1—O1	88.69 (14)
H4A—C4—H4B	109.5	O6—Cd1—O1	93.77 (18)
C3—C4—H4C	109.5	N1—Cd1—O1	102.74 (15)
H4A—C4—H4C	109.5	O4ⁱⁱ—Cd1—O3	108.86 (13)
H4B—C4—H4C	109.5	O6—Cd1—O3	86.58 (15)
O1—C5—O2	120.1 (5)	N1—Cd1—O3	72.03 (13)
O1—C5—C6	119.5 (5)	O1—Cd1—O3	162.36 (14)
O2—C5—C6	120.4 (6)	O4ⁱⁱ—Cd1—O2	142.44 (13)
O1—C5—Cd1	56.2 (3)	O6—Cd1—O2	91.69 (16)
O2—C5—Cd1	64.0 (3)	N1—Cd1—O2	83.30 (14)
C6—C5—Cd1	173.0 (4)	O1—Cd1—O2	53.95 (14)
C5—C6—H6A	109.5	O3—Cd1—O2	108.42 (13)
C5—C6—H6B	109.5	O4ⁱⁱ—Cd1—C5	115.40 (16)
H6A—C6—H6B	109.5	O6—Cd1—C5	93.96 (18)
C5—C6—H6C	109.5	N1—Cd1—C5	92.56 (15)
H6A—C6—H6C	109.5	O1—Cd1—C5	26.87 (15)
H6B—C6—H6C	109.5	O3—Cd1—C5	135.49 (16)
C2—N1—Cd1	114.3 (3)	O2—Cd1—C5	27.10 (14)
C2—N1—H1A	112 (3)

O3—C1—C2—N1	1.9 (6)	C1—C2—N1—Cd1	−21.0 (5)
O4—C1—C2—N1	−179.9 (4)	O2—C5—O1—Cd1	3.6 (5)
O3—C1—C2—C3	127.8 (5)	C6—C5—O1—Cd1	−173.5 (5)
O4—C1—C2—C3	−54.1 (5)	O1—C5—O2—Cd1	−3.3 (5)
N1—C2—C3—O5	55.2 (5)	C6—C5—O2—Cd1	173.8 (5)
C1—C2—C3—O5	−70.0 (5)	O4—C1—O3—Cd1	−160.1 (4)
N1—C2—C3—C4	−64.3 (5)	C2—C1—O3—Cd1	17.8 (5)
C1—C2—C3—C4	170.5 (4)	O3—C1—O4—Cd1ⁱ	−12.8 (7)
C3—C2—N1—Cd1	−146.0 (3)	C2—C1—O4—Cd1ⁱ	169.2 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5···O7ⁱ	0.82	1.90	2.701 (6)	164
N1—H1A···O4ⁱⁱⁱ	0.89 (3)	2.21 (3)	3.083 (5)	170 (5)
N1—H1B···O3ⁱⁱ	0.89 (3)	2.28 (4)	2.983 (5)	136 (4)
O6—H6D···O5ⁱ	0.89 (3)	1.86 (3)	2.753 (5)	175 (6)
O6—H6E···O2^iv	0.88 (3)	1.80 (3)	2.676 (6)	174 (7)
O7—H7A···O1	0.89 (3)	1.84 (4)	2.707 (6)	163 (9)
O7—H7B···O6^v	0.88 (3)	2.46 (5)	3.290 (7)	157 (9)

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

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catena-Poly[[[(acetato-κ2O,O′)aqua­cadmium(II)]-μ-L-threoninato-κ3N,O:O′] monohydrate]

Supporting information

Key indicators

checkCIF/PLATON results

catena-Poly[[[(acetato-κ²O,O′)aquacadmium(II)]-μ-L-threoninato-κ³N,O:O′] monohydrate]