Diaqua­bis(quinoline-8-sulfonato-κ²N,O)zinc(II)

In the title compound, [Zn(C₉H₆NO₃S)₂(H₂O)₂], the coord­ination geometry around the Zn atom is distorted octa­hedral, formed by two water mol­ecules, two aromatic N and two sulfonate O atoms from two equivalent quinoline-8-sulfonate ligands. The complex mol­ecule is centrosymmetric. The water mol­ecules play an important role in the formation of a hydrogen-bonded two-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.054
• wR factor = 0.135
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O2      ..       2.86 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXTL-Plus.

Diaquabis(quinoline-8-sulfonato-κ²N,O)zinc(II)

Crystal data

[Zn(C9H6NO3S)2(H2O)2]	F(000) = 528
Mr = 517.82	Dx = 1.857 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2825 reflections
a = 8.580 (5) Å	θ = 0.9–28.8°
b = 15.037 (5) Å	µ = 1.61 mm^−1
c = 7.798 (5) Å	T = 293 K
β = 113.038 (5)°	Block, yellow
V = 925.8 (9) Å^3	0.32 × 0.27 × 0.21 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	2190 independent reflections
Radiation source: 18 kW rotation anode	1354 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.096
ω scans	θmax = 28.9°, θmin = 2.6°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→8
Tmin = 0.627, Tmax = 0.729	k = −17→19
5657 measured reflections	l = −10→10

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.054	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.135	w = 1/[σ^2(Fo^2) + (0.0582P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.96	(Δ/σ)max < 0.001
2190 reflections	Δρmax = 0.45 e Å^−3
151 parameters	Δρmin = −0.74 e Å^−3
2 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.017 (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
Zn1	1.0000	1.0000	1.0000	0.0284 (3)
S1	0.95706 (14)	0.85257 (7)	0.69817 (15)	0.0297 (3)
O1W	0.9511 (5)	0.9165 (2)	1.1918 (5)	0.0391 (8)
O2	0.9629 (4)	0.9173 (2)	0.5659 (5)	0.0488 (9)
O3	1.0156 (4)	0.7656 (2)	0.6747 (5)	0.0505 (9)
O1	1.0444 (4)	0.88452 (19)	0.8919 (4)	0.0330 (7)
C1	0.6300 (6)	1.0484 (3)	0.8311 (6)	0.0342 (11)
H1	0.6829	1.0998	0.8931	0.041*
C2	0.4553 (6)	1.0435 (3)	0.7696 (6)	0.0375 (11)
H2	0.3940	1.0907	0.7889	0.045*
C3	0.3754 (6)	0.9694 (3)	0.6816 (6)	0.0360 (11)
H3	0.2589	0.9638	0.6450	0.043*
C4	0.4697 (5)	0.9004 (3)	0.6453 (6)	0.0284 (10)
C5	0.6462 (5)	0.9102 (3)	0.7069 (6)	0.0262 (9)
C6	0.7396 (5)	0.8426 (3)	0.6591 (6)	0.0281 (10)
C7	0.6549 (6)	0.7700 (3)	0.5590 (6)	0.0343 (11)
H7	0.7156	0.7263	0.5273	0.041*
C8	0.4801 (6)	0.7601 (3)	0.5033 (7)	0.0390 (12)
H8	0.4263	0.7097	0.4374	0.047*
C9	0.3887 (6)	0.8236 (3)	0.5449 (6)	0.0374 (11)
H9	0.2723	0.8168	0.5074	0.045*
N1	0.7274 (4)	0.9845 (2)	0.8072 (5)	0.0267 (8)
H1WA	0.991 (6)	0.8637 (18)	1.203 (7)	0.045 (15)*
H1WB	0.979 (8)	0.925 (4)	1.307 (3)	0.09 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0307 (4)	0.0252 (4)	0.0305 (4)	−0.0012 (3)	0.0132 (3)	−0.0036 (3)
S1	0.0326 (6)	0.0278 (5)	0.0309 (6)	−0.0008 (5)	0.0149 (5)	−0.0055 (5)
O1W	0.055 (2)	0.0323 (19)	0.033 (2)	−0.0056 (16)	0.0214 (18)	0.0008 (16)
O2	0.054 (2)	0.055 (2)	0.041 (2)	−0.0020 (17)	0.0220 (18)	0.0095 (17)
O3	0.047 (2)	0.0386 (19)	0.069 (3)	0.0019 (16)	0.0262 (19)	−0.0158 (17)
O1	0.0314 (17)	0.0315 (16)	0.0321 (17)	0.0023 (13)	0.0081 (14)	−0.0059 (13)
C1	0.037 (3)	0.032 (2)	0.032 (3)	0.003 (2)	0.012 (2)	−0.006 (2)
C2	0.033 (3)	0.042 (3)	0.037 (3)	0.011 (2)	0.013 (2)	0.002 (2)
C3	0.022 (2)	0.045 (3)	0.040 (3)	0.001 (2)	0.012 (2)	0.004 (2)
C4	0.026 (2)	0.035 (2)	0.023 (2)	−0.0008 (19)	0.0093 (18)	0.0033 (18)
C5	0.025 (2)	0.030 (2)	0.022 (2)	−0.0036 (18)	0.0078 (18)	0.0009 (18)
C6	0.030 (2)	0.029 (2)	0.024 (2)	−0.0017 (19)	0.0089 (18)	0.0014 (18)
C7	0.042 (3)	0.030 (2)	0.034 (3)	−0.003 (2)	0.018 (2)	−0.005 (2)
C8	0.044 (3)	0.033 (2)	0.038 (3)	−0.014 (2)	0.014 (2)	−0.006 (2)
C9	0.033 (3)	0.042 (3)	0.035 (3)	−0.011 (2)	0.012 (2)	−0.004 (2)
N1	0.029 (2)	0.0265 (18)	0.0252 (18)	−0.0003 (14)	0.0118 (16)	0.0003 (14)

Geometric parameters (Å, º)

Zn1—O1^i	2.031 (3)	C2—C3	1.347 (6)
Zn1—O1	2.031 (3)	C2—H2	0.9300
Zn1—O1W	2.117 (3)	C3—C4	1.410 (6)
Zn1—O1W^i	2.117 (3)	C3—H3	0.9300
Zn1—N1	2.243 (4)	C4—C5	1.406 (6)
Zn1—N1^i	2.243 (4)	C4—C9	1.416 (6)
S1—O2	1.433 (3)	C5—N1	1.386 (5)
S1—O3	1.438 (3)	C5—C6	1.431 (6)
S1—O1	1.479 (3)	C6—C7	1.373 (6)
S1—C6	1.775 (5)	C7—C8	1.397 (6)
O1W—H1WA	0.856 (19)	C7—H7	0.9300
O1W—H1WB	0.85 (2)	C8—C9	1.353 (7)
C1—N1	1.333 (5)	C8—H8	0.9300
C1—C2	1.386 (6)	C9—H9	0.9300
C1—H1	0.9300
O1^i—Zn1—O1	180.000 (1)	C3—C2—C1	119.1 (4)
O1^i—Zn1—O1W	95.28 (14)	C3—C2—H2	120.4
O1—Zn1—O1W	84.72 (14)	C1—C2—H2	120.4
O1^i—Zn1—O1W^i	84.72 (14)	C2—C3—C4	119.5 (4)
O1—Zn1—O1W^i	95.28 (13)	C2—C3—H3	120.2
O1W—Zn1—O1W^i	180.000 (1)	C4—C3—H3	120.2
O1^i—Zn1—N1	92.92 (12)	C5—C4—C3	118.7 (4)
O1—Zn1—N1	87.08 (12)	C5—C4—C9	120.2 (4)
O1W—Zn1—N1	88.22 (14)	C3—C4—C9	121.0 (4)
O1W^i—Zn1—N1	91.78 (14)	N1—C5—C4	120.9 (4)
O1^i—Zn1—N1^i	87.08 (12)	N1—C5—C6	120.7 (4)
O1—Zn1—N1^i	92.92 (12)	C4—C5—C6	118.4 (4)
O1W—Zn1—N1^i	91.78 (14)	C7—C6—C5	119.2 (4)
O1W^i—Zn1—N1^i	88.22 (14)	C7—C6—S1	116.8 (3)
N1—Zn1—N1^i	180.000 (1)	C5—C6—S1	123.6 (3)
O2—S1—O3	114.4 (2)	C6—C7—C8	121.7 (4)
O2—S1—O1	111.6 (2)	C6—C7—H7	119.1
O3—S1—O1	111.3 (2)	C8—C7—H7	119.1
O2—S1—C6	105.3 (2)	C9—C8—C7	120.2 (4)
O3—S1—C6	107.3 (2)	C9—C8—H8	119.9
O1—S1—C6	106.34 (19)	C7—C8—H8	119.9
Zn1—O1W—H1WA	116 (4)	C8—C9—C4	120.2 (4)
Zn1—O1W—H1WB	128 (4)	C8—C9—H9	119.9
H1WA—O1W—H1WB	96 (5)	C4—C9—H9	119.9
S1—O1—Zn1	126.82 (17)	C1—N1—C5	117.1 (4)
N1—C1—C2	124.4 (4)	C1—N1—Zn1	112.2 (3)
N1—C1—H1	117.8	C5—N1—Zn1	128.6 (3)
C2—C1—H1	117.8
O2—S1—O1—Zn1	54.0 (3)	O3—S1—C6—C5	166.6 (3)
O3—S1—O1—Zn1	−176.8 (2)	O1—S1—C6—C5	47.4 (4)
C6—S1—O1—Zn1	−60.3 (3)	C5—C6—C7—C8	−0.4 (6)
O1W—Zn1—O1—S1	122.0 (3)	S1—C6—C7—C8	−173.2 (4)
O1W^i—Zn1—O1—S1	−58.0 (3)	C6—C7—C8—C9	1.1 (7)
N1—Zn1—O1—S1	33.5 (2)	C7—C8—C9—C4	−0.1 (7)
N1^i—Zn1—O1—S1	−146.5 (2)	C5—C4—C9—C8	−1.7 (7)
N1—C1—C2—C3	0.9 (7)	C3—C4—C9—C8	176.7 (4)
C1—C2—C3—C4	−3.2 (7)	C2—C1—N1—C5	3.0 (6)
C2—C3—C4—C5	1.6 (7)	C2—C1—N1—Zn1	−162.1 (4)
C2—C3—C4—C9	−176.8 (4)	C4—C5—N1—C1	−4.5 (6)
C3—C4—C5—N1	2.3 (6)	C6—C5—N1—C1	173.8 (4)
C9—C4—C5—N1	−179.2 (4)	C4—C5—N1—Zn1	157.8 (3)
C3—C4—C5—C6	−176.0 (4)	C6—C5—N1—Zn1	−24.0 (5)
C9—C4—C5—C6	2.5 (6)	O1^i—Zn1—N1—C1	−3.2 (3)
N1—C5—C6—C7	−179.7 (4)	O1—Zn1—N1—C1	176.8 (3)
C4—C5—C6—C7	−1.4 (6)	O1W—Zn1—N1—C1	92.0 (3)
N1—C5—C6—S1	−7.4 (5)	O1W^i—Zn1—N1—C1	−88.0 (3)
C4—C5—C6—S1	171.0 (3)	O1^i—Zn1—N1—C5	−166.2 (3)
O2—S1—C6—C7	101.5 (4)	O1—Zn1—N1—C5	13.8 (3)
O3—S1—C6—C7	−20.8 (4)	O1W—Zn1—N1—C5	−71.0 (4)
O1—S1—C6—C7	−140.0 (3)	O1W^i—Zn1—N1—C5	109.0 (4)
O2—S1—C6—C5	−71.1 (4)

Symmetry code: (i) −x+2, −y+2, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O3^ii	0.86 (2)	1.98 (2)	2.808 (5)	163 (5)
O1W—H1WB···O2^iii	0.85 (2)	2.08 (3)	2.879 (5)	158 (6)
O1W—H1WB···O2^i	0.85 (2)	2.54 (6)	3.044 (5)	119 (5)

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