Penta­aqua­(oxydiacetato-κ³O,O′,O′′)strontium(II) monohydrate

In the title compound, [Sr(C₄H₄O₅)(H₂O)₅]·H₂O, the Sr^II atom is coordinated by a tridentate oxydiacetate dianion (ODA) and five water mol­ecules, with a distorted square antiprism coordination geometry. The ODA chelates meridionally to the Sr^II atom with a planar structure. The Sr—O bond distances range from 2.505 (2) to 2.688 (2) Å.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C)= 0.004 Å
• R factor = 0.028
• wR factor = 0.080
• Data-to-parameter ratio = 18.4

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Computing details

Data collection: PROCESS-AUTO (Rigaku Corporation, 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 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Pentaaqua(oxydiacetato-κ³O,O',O")strontium(II) monohydrate

Crystal data

[Sr(C4H4O5)(H2O)5]·H2O	F(000) = 664
Mr = 327.79	Dx = 1.869 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 8625 reflections
a = 6.2548 (3) Å	θ = 2.0–26.0°
b = 16.2580 (4) Å	µ = 4.67 mm^−1
c = 11.4600 (4) Å	T = 295 K
β = 91.601 (1)°	Block, colorless
V = 1164.92 (7) Å^3	0.40 × 0.30 × 0.28 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	2673 independent reflections
Radiation source: fine-focus sealed tube	2439 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
Detector resolution: 10.00 pixels mm^-1	θmax = 27.5°, θmin = 2.2°
ω scans	h = −8→8
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −21→19
Tmin = 0.164, Tmax = 0.278	l = −14→14
11076 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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.080	H-atom parameters constrained
S = 1.25	w = 1/[σ^2(Fo^2) + (0.0336P)^2 + 1.1911P] where P = (Fo^2 + 2Fc^2)/3
2673 reflections	(Δ/σ)max = 0.001
145 parameters	Δρmax = 0.37 e Å^−3
0 restraints	Δρmin = −0.59 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
Sr	0.24661 (4)	0.383778 (15)	0.66717 (2)	0.02045 (9)
O1	0.5256 (3)	0.27452 (12)	0.72736 (18)	0.0272 (4)
O2	0.6206 (3)	0.14285 (13)	0.74595 (18)	0.0299 (4)
O3	0.1685 (3)	0.23584 (11)	0.60755 (18)	0.0268 (4)
O4	−0.0979 (3)	0.35336 (12)	0.54741 (17)	0.0248 (4)
O5	−0.3156 (3)	0.26944 (14)	0.4473 (2)	0.0367 (5)
O6	0.6000 (3)	0.45918 (13)	0.64987 (18)	0.0312 (4)
H6A	0.6953	0.4314	0.6184	0.050*
H6B	0.5957	0.5060	0.6177	0.050*
O7	0.3623 (3)	0.38059 (13)	0.44669 (18)	0.0291 (4)
H7A	0.4726	0.3463	0.4432	0.050*
H7B	0.2849	0.3685	0.3902	0.050*
O8	0.3344 (4)	0.45562 (14)	0.86221 (18)	0.0359 (5)
H8A	0.4574	0.4740	0.8687	0.050*
H8B	0.2958	0.4607	0.9318	0.050*
O9	0.1002 (4)	0.52443 (13)	0.62521 (18)	0.0334 (5)
H9A	0.0419	0.5561	0.6776	0.050*
H9B	0.0979	0.5577	0.5665	0.050*
O10	−0.0575 (3)	0.34532 (13)	0.81909 (18)	0.0330 (5)
H10A	0.0049	0.3153	0.8665	0.050*
H10B	−0.1717	0.3205	0.7953	0.050*
O1W	0.7776 (4)	0.50675 (15)	0.90516 (19)	0.0404 (5)
H1A	0.8132	0.5397	0.8545	0.050*
H1B	0.8193	0.4609	0.8800	0.050*
C1	0.4966 (4)	0.19946 (16)	0.7104 (2)	0.0218 (5)
C2	0.2997 (5)	0.16964 (17)	0.6428 (3)	0.0284 (6)
H2A	0.3432	0.1393	0.5746	0.034*
H2B	0.2192	0.1326	0.6914	0.034*
C3	−0.0110 (4)	0.21116 (17)	0.5384 (3)	0.0260 (6)
H3A	−0.0922	0.1705	0.5804	0.031*
H3B	0.0369	0.1860	0.4669	0.031*
C4	−0.1522 (4)	0.28373 (17)	0.5088 (2)	0.0225 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr	0.01875 (14)	0.01879 (14)	0.02370 (14)	0.00050 (9)	−0.00171 (9)	−0.00102 (9)
O1	0.0242 (10)	0.0236 (10)	0.0332 (11)	−0.0004 (7)	−0.0070 (8)	0.0007 (8)
O2	0.0288 (10)	0.0260 (10)	0.0344 (11)	0.0051 (8)	−0.0069 (8)	0.0058 (8)
O3	0.0242 (10)	0.0170 (9)	0.0385 (11)	0.0027 (7)	−0.0141 (8)	−0.0018 (8)
O4	0.0212 (9)	0.0217 (9)	0.0311 (10)	0.0016 (7)	−0.0042 (7)	−0.0007 (8)
O5	0.0241 (10)	0.0385 (12)	0.0466 (13)	0.0044 (9)	−0.0157 (9)	−0.0122 (10)
O6	0.0257 (10)	0.0305 (11)	0.0377 (11)	−0.0018 (8)	0.0057 (9)	−0.0022 (9)
O7	0.0238 (10)	0.0360 (11)	0.0274 (10)	0.0035 (8)	−0.0037 (8)	−0.0033 (8)
O8	0.0365 (12)	0.0443 (13)	0.0269 (10)	−0.0065 (10)	0.0010 (9)	−0.0046 (9)
O9	0.0461 (13)	0.0258 (10)	0.0282 (10)	0.0115 (9)	0.0021 (9)	0.0017 (8)
O10	0.0338 (11)	0.0326 (11)	0.0321 (11)	−0.0022 (9)	−0.0036 (9)	0.0076 (9)
O1W	0.0463 (14)	0.0446 (14)	0.0308 (11)	−0.0018 (11)	0.0089 (10)	−0.0005 (10)
C1	0.0218 (12)	0.0248 (13)	0.0187 (12)	0.0023 (10)	0.0007 (10)	0.0047 (10)
C2	0.0285 (14)	0.0188 (13)	0.0374 (15)	0.0040 (10)	−0.0115 (12)	0.0004 (11)
C3	0.0205 (13)	0.0233 (13)	0.0336 (15)	0.0008 (10)	−0.0075 (11)	−0.0047 (11)
C4	0.0187 (12)	0.0286 (14)	0.0202 (12)	0.0012 (10)	0.0005 (9)	−0.0008 (10)

Geometric parameters (Å, º)

Sr—O1	2.5710 (19)	O7—H7A	0.8888
Sr—O3	2.5439 (19)	O7—H7B	0.8212
Sr—O4	2.5705 (18)	O8—H8A	0.8271
Sr—O6	2.540 (2)	O8—H8B	0.8434
Sr—O7	2.648 (2)	O9—H9A	0.8776
Sr—O8	2.568 (2)	O9—H9B	0.8637
Sr—O9	2.505 (2)	O10—H10A	0.8210
Sr—O10	2.688 (2)	O10—H10B	0.8583
O1—C1	1.248 (3)	O1W—H1A	0.8254
O2—C1	1.264 (3)	O1W—H1B	0.8427
O3—C2	1.406 (3)	C1—C2	1.516 (4)
O3—C3	1.415 (3)	C2—H2A	0.9700
O4—C4	1.259 (3)	C2—H2B	0.9700
O5—C4	1.247 (3)	C3—C4	1.507 (4)
O6—H6A	0.8375	C3—H3A	0.9700
O6—H6B	0.8461	C3—H3B	0.9700
O1—Sr—O3	62.78 (6)	Sr—O6—H6B	116.8
O1—Sr—O4	124.27 (6)	H6A—O6—H6B	108.2
O1—Sr—O6	76.63 (7)	Sr—O7—H7A	106.7
O1—Sr—O7	92.35 (6)	Sr—O7—H7B	125.8
O1—Sr—O8	87.35 (7)	H7A—O7—H7B	104.8
O1—Sr—O9	157.53 (7)	Sr—O8—H8A	114.7
O1—Sr—O10	98.80 (7)	Sr—O8—H8B	143.9
O3—Sr—O4	61.51 (6)	H8A—O8—H8B	99.8
O3—Sr—O6	126.60 (7)	Sr—O9—H9A	124.1
O3—Sr—O7	77.34 (7)	Sr—O9—H9B	136.0
O3—Sr—O8	134.32 (7)	H9A—O9—H9B	99.6
O3—Sr—O9	138.17 (7)	Sr—O10—H10A	103.6
O3—Sr—O10	79.63 (7)	Sr—O10—H10B	120.1
O4—Sr—O6	140.32 (7)	H10A—O10—H10B	107.9
O4—Sr—O7	74.59 (6)	H1A—O1W—H1B	104.0
O4—Sr—O8	135.07 (7)	O1—C1—O2	125.2 (3)
O4—Sr—O9	77.09 (7)	O1—C1—C2	120.3 (2)
O4—Sr—O10	72.73 (6)	O2—C1—C2	114.5 (2)
O6—Sr—O7	70.93 (6)	O3—C2—C1	111.2 (2)
O6—Sr—O8	71.52 (7)	O3—C2—H2A	109.4
O6—Sr—O9	81.88 (7)	C1—C2—H2A	109.4
O6—Sr—O10	142.74 (7)	O3—C2—H2B	109.4
O7—Sr—O8	141.44 (7)	C1—C2—H2B	109.4
O7—Sr—O9	86.73 (7)	H2A—C2—H2B	108.0
O7—Sr—O10	146.16 (6)	O3—C3—C4	110.8 (2)
O8—Sr—O9	79.63 (7)	O3—C3—H3A	109.5
O8—Sr—O10	71.33 (7)	C4—C3—H3A	109.5
O9—Sr—O10	94.30 (7)	O3—C3—H3B	109.5
C1—O1—Sr	122.60 (16)	C4—C3—H3B	109.5
C2—O3—C3	113.1 (2)	H3A—C3—H3B	108.1
C2—O3—Sr	122.73 (15)	O5—C4—O4	125.1 (3)
C3—O3—Sr	124.20 (15)	O5—C4—C3	116.6 (2)
C4—O4—Sr	125.06 (16)	O4—C4—C3	118.4 (2)
Sr—O6—H6A	113.9
O9—Sr—O1—C1	−167.04 (19)	C1—Sr—O3—C3	−178.6 (2)
O6—Sr—O1—C1	−149.7 (2)	O9—Sr—O4—C4	171.3 (2)
O3—Sr—O1—C1	−5.46 (19)	O6—Sr—O4—C4	111.5 (2)
O8—Sr—O1—C1	138.7 (2)	O3—Sr—O4—C4	−2.6 (2)
O4—Sr—O1—C1	−7.0 (2)	O8—Sr—O4—C4	−128.2 (2)
O7—Sr—O1—C1	−79.9 (2)	O1—Sr—O4—C4	−1.0 (2)
O10—Sr—O1—C1	68.0 (2)	O7—Sr—O4—C4	81.1 (2)
O9—Sr—O3—C2	174.7 (2)	O10—Sr—O4—C4	−90.0 (2)
O6—Sr—O3—C2	50.2 (2)	C1—Sr—O4—C4	−3.3 (2)
O8—Sr—O3—C2	−49.8 (2)	Sr—O1—C1—O2	−174.4 (2)
O4—Sr—O3—C2	−176.4 (2)	Sr—O1—C1—C2	5.4 (3)
O1—Sr—O3—C2	5.1 (2)	C3—O3—C2—C1	176.6 (2)
O7—Sr—O3—C2	104.5 (2)	Sr—O3—C2—C1	−4.6 (3)
O10—Sr—O3—C2	−100.5 (2)	O1—C1—C2—O3	−0.5 (4)
C1—Sr—O3—C2	2.7 (2)	O2—C1—C2—O3	179.3 (2)
O9—Sr—O3—C3	−6.7 (3)	Sr—C1—C2—O3	2.9 (2)
O6—Sr—O3—C3	−131.2 (2)	C2—O3—C3—C4	176.8 (2)
O8—Sr—O3—C3	128.9 (2)	Sr—O3—C3—C4	−2.0 (3)
O4—Sr—O3—C3	2.3 (2)	Sr—O4—C4—O5	−177.4 (2)
O1—Sr—O3—C3	−176.2 (2)	Sr—O4—C4—C3	2.7 (3)
O7—Sr—O3—C3	−76.9 (2)	O3—C3—C4—O5	179.6 (2)
O10—Sr—O3—C3	78.2 (2)	O3—C3—C4—O4	−0.4 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O2^i	0.83	2.08	2.892 (3)	167
O1W—H1B···O10^ii	0.84	2.15	2.997 (3)	177
O6—H6A···O4^ii	0.84	2.00	2.834 (3)	173
O6—H6B···O7^iii	0.85	2.01	2.843 (3)	170
O7—H7A···O5^ii	0.89	1.82	2.706 (3)	174
O7—H7B···O2^iv	0.82	1.93	2.744 (3)	170
O8—H8A···O1W	0.83	2.10	2.923 (4)	171
O8—H8B···O1W^v	0.84	2.01	2.842 (3)	170
O9—H9A···O2^vi	0.88	1.96	2.812 (3)	163
O9—H9B···O4^vii	0.86	1.95	2.804 (3)	171
O10—H10A···O5^viii	0.82	1.99	2.794 (3)	166
O10—H10B···O1^ix	0.86	2.16	3.013 (3)	172

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