mer-Tri­aqua(2-carboxyl­ato­phenoxy­acetato)­cobalt(II)

Meng, F.-Y.; Zhu, L.-H.; Zeng, M.-H.; Ng, S.W.

doi:10.1107/S1600536805012961

mer-Triaqua(2-carboxylatophenoxyacetato)cobalt(II)

F.-Y. Meng, L.-H. Zhu, M.-H. Zeng and S. W. Ng

In the title compound, [Co(C₉H₆O₅)(H₂O)₃], the Co^II atom is coordinated by three O atoms from the 2-carboxylatophenoxyacetate ligand in meridional sites, forming chelate rings. The other three coordination sites of the octahedron are occupied by the water molecules.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012961/ob6510sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012961/ob6510Isup2.hkl Contains datablock I

CCDC reference: 274600

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.028
wR factor = 0.078
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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.

Triaqua(2-carboxylatophenoxyactetato)cobalt(II) top

Crystal data top

[Co(C₉H₆O₅)(H₂O)₃]	F(000) = 628
M_r = 307.12	D_x = 1.744 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 934 reflections
a = 8.762 (1) Å	θ = 3.2–27.0°
b = 6.7707 (8) Å	µ = 1.50 mm⁻¹
c = 19.841 (2) Å	T = 295 K
β = 96.515 (2)°	Block, dark purple
V = 1169.5 (2) Å³	0.36 × 0.25 × 0.21 mm
Z = 4

Data collection top

Bruker SMART 1K area-detector diffractometer	2549 independent reflections
Radiation source: medium-focus sealed tube	2132 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
φ and ω scans	θ_max = 27.0°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −9→11
T_min = 0.615, T_max = 0.744	k = −8→7
6758 measured reflections	l = −25→22

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.078	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0461P)² + 0.1445P] where P = (F_o² + 2F_c²)/3
2549 reflections	(Δ/σ)_max = 0.001
187 parameters	Δρ_max = 0.34 e Å⁻³
9 restraints	Δρ_min = −0.20 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Co1	0.73884 (3)	0.60702 (4)	0.70039 (1)	0.0262 (1)
O1	0.4853 (2)	1.0741 (2)	0.6201 (1)	0.0393 (4)
O2	0.6033 (2)	0.8508 (2)	0.6891 (1)	0.0381 (4)
O3	0.6994 (2)	0.6452 (2)	0.5895 (1)	0.0311 (3)
O4	0.8605 (2)	0.3735 (2)	0.6775 (1)	0.0409 (4)
O5	0.9543 (2)	0.1180 (2)	0.6288 (1)	0.0392 (4)
O1w	0.9369 (2)	0.7831 (2)	0.7069 (1)	0.0421 (4)
O2w	0.7601 (2)	0.5956 (3)	0.8040 (1)	0.0403 (4)
O3w	0.5409 (2)	0.4289 (2)	0.6973 (1)	0.0405 (4)
C1	0.5630 (2)	0.9216 (3)	0.6317 (1)	0.0295 (4)
C2	0.6106 (2)	0.8179 (3)	0.5695 (1)	0.0319 (4)
C3	0.7462 (2)	0.5282 (3)	0.5380 (1)	0.0258 (4)
C4	0.7105 (3)	0.5811 (3)	0.4706 (1)	0.0372 (5)
C5	0.7591 (3)	0.4665 (4)	0.4193 (1)	0.0442 (6)
C6	0.8419 (3)	0.2977 (4)	0.4345 (1)	0.0472 (6)
C7	0.8755 (2)	0.2443 (3)	0.5016 (1)	0.0396 (5)
C8	0.8306 (2)	0.3559 (3)	0.5551 (1)	0.0274 (4)
C9	0.8836 (2)	0.2790 (3)	0.6250 (1)	0.0285 (4)
H1w1	0.930 (3)	0.894 (2)	0.687 (1)	0.054 (8)*
H1w2	0.992 (3)	0.798 (4)	0.744 (1)	0.071 (9)*
H2w1	0.845 (1)	0.613 (3)	0.827 (1)	0.037 (6)*
H2w2	0.689 (2)	0.581 (4)	0.829 (1)	0.052 (8)*
H3w1	0.508 (3)	0.415 (3)	0.736 (1)	0.063 (9)*
H3w2	0.533 (3)	0.320 (2)	0.677 (1)	0.054 (8)*
H2a	0.5199	0.7804	0.5396	0.038*
H2b	0.6710	0.9071	0.5449	0.038*
H4	0.6534	0.6948	0.4597	0.045*
H5	0.7353	0.5045	0.3743	0.053*
H6	0.8748	0.2204	0.4002	0.057*
H7	0.9307	0.1287	0.5117	0.048*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.02869 (16)	0.02393 (15)	0.02577 (16)	0.00309 (10)	0.00285 (10)	0.00043 (10)
O1	0.048 (1)	0.030 (1)	0.041 (1)	0.016 (1)	0.009 (1)	0.002 (1)
O2	0.051 (1)	0.034 (1)	0.030 (1)	0.016 (1)	0.008 (1)	0.001 (1)
O3	0.041 (1)	0.027 (1)	0.025 (1)	0.014 (1)	0.003 (1)	0.001 (1)
O4	0.055 (1)	0.037 (1)	0.030 (1)	0.019 (1)	−0.001 (1)	−0.001 (1)
O5	0.048 (1)	0.029 (1)	0.040 (1)	0.017 (1)	0.002 (1)	0.003 (1)
O1w	0.043 (1)	0.045 (1)	0.036 (1)	−0.016 (1)	−0.005 (1)	0.010 (1)
O2w	0.031 (1)	0.063 (1)	0.027 (1)	−0.003 (1)	0.002 (1)	0.003 (1)
O3w	0.044 (1)	0.040 (1)	0.038 (1)	−0.013 (1)	0.009 (1)	−0.006 (1)
C1	0.031 (1)	0.024 (1)	0.034 (1)	0.002 (1)	0.006 (1)	0.000 (1)
C2	0.040 (1)	0.026 (1)	0.030 (1)	0.012 (1)	0.005 (1)	0.002 (1)
C3	0.027 (1)	0.024 (1)	0.027 (1)	0.003 (1)	0.005 (1)	−0.003 (1)
C4	0.044 (1)	0.036 (1)	0.030 (1)	0.013 (1)	0.002 (1)	0.003 (1)
C5	0.055 (1)	0.052 (1)	0.025 (1)	0.011 (1)	0.005 (1)	−0.001 (1)
C6	0.060 (1)	0.048 (1)	0.034 (1)	0.014 (1)	0.011 (1)	−0.011 (1)
C7	0.045 (1)	0.035 (1)	0.039 (1)	0.014 (1)	0.005 (1)	−0.005 (1)
C8	0.026 (1)	0.025 (1)	0.030 (1)	0.002 (1)	0.002 (1)	−0.001 (1)
C9	0.026 (1)	0.025 (1)	0.034 (1)	0.003 (1)	0.001 (1)	0.000 (1)

Geometric parameters (Å, º) top

Co1—O2	2.031 (1)	O3w—H3w1	0.85 (1)
Co1—O3	2.203 (1)	O3w—H3w2	0.84 (1)
Co1—O4	1.989 (1)	C1—C2	1.520 (3)
Co1—O1w	2.097 (2)	C3—C4	1.385 (3)
Co1—O2w	2.044 (1)	C3—C8	1.403 (3)
Co1—O3w	2.108 (2)	C4—C5	1.385 (3)
O1—C1	1.244 (2)	C5—C6	1.369 (3)
O2—C1	1.249 (2)	C6—C7	1.379 (3)
O3—C3	1.392 (2)	C7—C8	1.395 (3)
O3—C2	1.436 (2)	C8—C9	1.504 (3)
O4—C9	1.259 (2)	C2—H2a	0.97
O5—C9	1.252 (2)	C2—H2b	0.97
O1w—H1w1	0.85 (1)	C4—H4	0.93
O1w—H1w2	0.85 (1)	C5—H5	0.93
O2w—H2w1	0.84 (1)	C6—H6	0.93
O2w—H2w2	0.84 (1)	C7—H7	0.93

O2—Co1—O3	76.77 (5)	C6—C7—C8	123.0 (2)
O2—Co1—O4	160.59 (6)	C7—C8—C3	116.9 (2)
O2—Co1—O1w	90.82 (7)	C7—C8—C9	115.4 (2)
O2—Co1—O2w	97.28 (6)	C3—C8—C9	127.6 (2)
O2—Co1—O3w	89.57 (7)	O5—C9—O4	121.1 (2)
O3—Co1—O4	83.83 (5)	O5—C9—C8	117.2 (2)
O3—Co1—O1w	91.69 (6)	O4—C9—C8	121.7 (2)
O3—Co1—O2w	174.04 (6)	Co1—O1w—H1w1	117 (2)
O3—Co1—O3w	90.14 (6)	Co1—O1w—H1w2	121 (2)
O4—Co1—O1w	90.28 (7)	H1w1—O1w—H1w2	108 (2)
O4—Co1—O2w	102.11 (6)	Co1—O2w—H2w1	121 (1)
O4—Co1—O3w	89.96 (7)	Co1—O2w—H2w2	127 (1)
O1w—Co1—O2w	88.81 (6)	H2w1—O2w—H2w2	112 (2)
O1w—Co1—O3w	178.16 (6)	Co1—O3w—H3w1	114 (2)
O2w—Co1—O3w	89.35 (6)	Co1—O3w—H3w2	122 (2)
C1—O2—Co1	120.9 (1)	H3w1—O3w—H3w2	109 (2)
C3—O3—C2	117.1 (1)	O3—C2—H2a	109.7
C3—O3—Co1	129.9 (1)	C1—C2—H2a	109.7
C2—O3—Co1	113.0 (1)	O3—C2—H2b	109.7
C9—O4—Co1	137.3 (1)	C1—C2—H2b	109.7
O1—C1—O2	125.5 (2)	H2a—C2—H2b	108.2
O1—C1—C2	115.3 (2)	C3—C4—H4	119.7
O2—C1—C2	119.3 (2)	C5—C4—H4	119.7
O3—C2—C1	109.9 (2)	C6—C5—H5	119.8
C4—C3—O3	120.6 (2)	C4—C5—H5	119.8
C4—C3—C8	120.3 (2)	C5—C6—H6	120.6
O3—C3—C8	119.1 (2)	C7—C6—H6	120.6
C3—C4—C5	120.7 (2)	C6—C7—H7	118.5
C6—C5—C4	120.3 (2)	C8—C7—H7	118.5
C5—C6—C7	118.8 (2)

O4—Co1—O2—C1	−4.7 (3)	O2—C1—C2—O3	0.0 (3)
O2w—Co1—O2—C1	177.4 (2)	C2—O3—C3—C4	1.5 (3)
O1w—Co1—O2—C1	88.4 (2)	Co1—O3—C3—C4	−179.1 (1)
O3w—Co1—O2—C1	−93.4 (2)	C2—O3—C3—C8	−178.8 (2)
O3—Co1—O2—C1	−3.1 (2)	Co1—O3—C3—C8	0.7 (3)
O4—Co1—O3—C3	2.9 (2)	O3—C3—C4—C5	179.0 (2)
O2—Co1—O3—C3	−176.6 (2)	C8—C3—C4—C5	−0.8 (3)
O1w—Co1—O3—C3	93.0 (2)	C3—C4—C5—C6	0.7 (4)
O3w—Co1—O3—C3	−87.1 (2)	C4—C5—C6—C7	0.1 (4)
O4—Co1—O3—C2	−177.7 (1)	C5—C6—C7—C8	−0.8 (4)
O2—Co1—O3—C2	2.9 (1)	C6—C7—C8—C3	0.7 (3)
O1w—Co1—O3—C2	−87.6 (1)	C6—C7—C8—C9	−177.5 (2)
O3w—Co1—O3—C2	92.4 (1)	C4—C3—C8—C7	0.1 (3)
O2—Co1—O4—C9	−7.5 (4)	O3—C3—C8—C7	−179.6 (2)
O2w—Co1—O4—C9	170.4 (2)	C4—C3—C8—C9	178.0 (2)
O1w—Co1—O4—C9	−100.8 (2)	O3—C3—C8—C9	−1.7 (3)
O3w—Co1—O4—C9	81.1 (2)	Co1—O4—C9—O5	−170.6 (2)
O3—Co1—O4—C9	−9.1 (2)	Co1—O4—C9—C8	10.6 (3)
Co1—O2—C1—O1	−177.1 (2)	C7—C8—C9—O5	−4.1 (3)
Co1—O2—C1—C2	2.7 (3)	C3—C8—C9—O5	178.0 (2)
C3—O3—C2—C1	177.2 (2)	C7—C8—C9—O4	174.7 (2)
Co1—O3—C2—C1	−2.4 (2)	C3—C8—C9—O4	−3.2 (3)
O1—C1—C2—O3	179.9 (2)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O5ⁱ	0.85 (1)	1.93 (1)	2.760 (2)	166 (3)
O1w—H1w2···O4ⁱⁱ	0.85 (1)	1.97 (1)	2.804 (2)	169 (2)
O2w—H2w2···O1ⁱⁱⁱ	0.84 (1)	1.93 (1)	2.766 (2)	173 (2)
O2w—H2w1···O5ⁱⁱ	0.84 (1)	1.87 (1)	2.703 (2)	171 (2)
O3w—H3w1···O2ⁱⁱⁱ	0.85 (1)	1.92 (1)	2.757 (2)	167 (3)
O3w—H3w2···O1^iv	0.84 (1)	2.03 (1)	2.861 (2)	172 (2)

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

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mer-Tri­aqua(2-carboxyl­ato­phenoxy­acetato)­cobalt(II)

Supporting information

Key indicators

checkCIF/PLATON results

mer-Triaqua(2-carboxylatophenoxyacetato)cobalt(II)