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The title compound comprises centrosymmetric dimeric units, [Na2(PMDTA)2(H2O)2]2+ (PMDTA is N,N,N′,N′′,N′′-penta­methyl­di­ethylene­tri­amine, C9H23N3), where two Na cations are bridged by two water mol­ecules. Each Na+ cation is also coordinated by three N atoms of a PMDTA mol­ecule to give a five-coordinate distorted square-pyramidal geometry. Polymeric chains are then obtained through weak inter­actions between the water mol­ecules and the I anions that provide the charge balance. The cations and anions lie on a mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021239/tk6237sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021239/tk6237Isup2.hkl
Contains datablock I

CCDC reference: 282682

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.11 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 12 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT410_ALERT_2_C Short Intra H...H Contact H52 .. H52 .. 1.97 Ang. PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.820(14) ...... 3.57 su-Rat O2 -H7 1.555 6.555 PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.820(14) ...... 3.57 su-Rat O2 -H7 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.98(4), Rep 0.977(19) ...... 2.11 su-Rat C5 -H51 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.96(4), Rep 0.960(19) ...... 2.11 su-Rat C8 -H83 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.96(5), Rep 0.961(19) ...... 2.63 su-Rat C9 -H91 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 108(4), Rep 108.6(17) ...... 2.35 su-Rat H81 -C8 -H82 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(4), Rep 109.3(17) ...... 2.35 su-Rat H81 -C8 -H83 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 109(4), Rep 109.1(17) ...... 2.35 su-Rat H91 -C9 -H93 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 10 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 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 2001); cell refinement: DENZO/SCALEPACK; data reduction: DENZO/SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: CRYSTALS.

Di-µ-aqua-bis[{N-[(2-dimethylamino-κN)ethyl]-N,N',N'-trimethylethane- 1,2-diamine-κ2N,N'}sodium(I)] diiodide top
Crystal data top
[Na2(C9H23N3)2(H2O)2]I2F(000) = 688
Mr = 682.42Dx = 1.462 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yCell parameters from 1809 reflections
a = 13.7534 (6) Åθ = 1–28°
b = 17.1348 (8) ŵ = 2.08 mm1
c = 7.6723 (3) ÅT = 150 K
β = 120.997 (2)°Block, colorless
V = 1549.87 (12) Å30.05 × 0.05 × 0.05 mm
Z = 2
Data collection top
Nonius KappaCCD
diffractometer
1899 independent reflections
Radiation source: sealed X-ray tube1629 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 27.9°, θmin = 2.1°
Absorption correction: multi-scan
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
h = 1718
Tmin = 0.901, Tmax = 0.901k = 2220
3361 measured reflectionsl = 1010
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040Only H-atom coordinates refined
wR(F2) = 0.091 Method, part 1, Chebychev polynomial (Watkin, 1994, Prince, 1982), [weight] = 1.0/[A0T0(x) + A1T1(x) ··· + An-1Tn-1(x)]
where Ai are the Chebychev coefficients listed below and x = F /Fmax. Method, robust weighting (Prince, 1982), W = [weight] [1-(δF/6 × σF)2]2. Ai are 25.3 38.1 24.1 10.0 3.69
S = 0.87(Δ/σ)max < 0.001
1629 reflectionsΔρmax = 2.24 e Å3
126 parametersΔρmin = 0.72 e Å3
58 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na10.64595 (19)0.00000.1052 (4)0.0283
O20.4804 (4)0.00000.2264 (6)0.0297
N30.7401 (4)0.1284 (3)0.2278 (7)0.0435
C40.8131 (6)0.1384 (4)0.1406 (11)0.0624
C50.8794 (5)0.0691 (5)0.1577 (11)0.0645
N60.8105 (5)0.00000.0548 (10)0.0393
C70.7695 (7)0.00000.1612 (12)0.0468
C80.8010 (5)0.1270 (4)0.4487 (9)0.0508
C90.6633 (7)0.1946 (3)0.1583 (9)0.0595
I100.50000.15724 (2)0.50000.0317
H410.866 (2)0.1810 (15)0.212 (5)0.078 (2)*
H420.765 (2)0.1505 (19)0.005 (3)0.078 (2)*
H510.927 (3)0.0812 (16)0.101 (5)0.079 (2)*
H520.927 (3)0.0576 (16)0.304 (3)0.079 (2)*
H810.748 (2)0.126 (3)0.496 (4)0.062 (2)*
H820.847 (3)0.1728 (17)0.502 (4)0.062 (2)*
H830.849 (3)0.0818 (18)0.498 (4)0.062 (2)*
H910.614 (3)0.191 (2)0.212 (7)0.072 (2)*
H920.705 (2)0.2428 (13)0.203 (7)0.072 (2)*
H930.618 (3)0.194 (2)0.013 (3)0.072 (2)*
H50.7247 (14)0.0457 (8)0.222 (3)0.0579 (14)*
H120.832 (2)0.00000.182 (4)0.058 (2)*
H70.484 (5)0.038 (2)0.288 (8)0.0450 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0267 (11)0.0279 (11)0.0307 (12)0.00000.0152 (10)0.0000
O20.039 (2)0.028 (2)0.029 (2)0.00000.0215 (19)0.0000
N30.061 (3)0.038 (2)0.049 (2)0.020 (2)0.041 (2)0.0142 (19)
C40.081 (4)0.063 (4)0.069 (4)0.039 (3)0.056 (4)0.029 (3)
C50.047 (3)0.094 (5)0.069 (4)0.026 (3)0.042 (3)0.025 (4)
N60.031 (3)0.044 (3)0.051 (3)0.00000.027 (3)0.0000
C70.041 (4)0.052 (4)0.049 (4)0.00000.024 (3)0.0000
C80.048 (3)0.060 (3)0.044 (3)0.012 (3)0.023 (2)0.000 (3)
C90.093 (5)0.041 (3)0.044 (3)0.008 (3)0.035 (3)0.004 (2)
I100.0374 (2)0.0282 (2)0.0317 (2)0.00000.01944 (16)0.0000
Geometric parameters (Å, º) top
Na1—O2i2.356 (5)C5—N61.468 (7)
Na1—N3ii2.480 (4)C5—H510.977 (19)
Na1—O22.385 (5)C5—H520.983 (19)
Na1—N32.480 (4)N6—C71.450 (10)
Na1—N62.485 (6)C7—H5ii0.956 (14)
O2—H7ii0.820 (14)C7—H50.956 (14)
O2—H70.820 (14)C7—H120.959 (19)
N3—C41.476 (7)C8—H810.958 (19)
N3—C81.453 (7)C8—H820.959 (19)
N3—C91.452 (8)C8—H830.960 (19)
C4—C51.461 (10)C9—H910.961 (19)
C4—H410.977 (19)C9—H920.962 (19)
C4—H420.984 (19)C9—H930.959 (19)
O2i—Na1—N3ii101.39 (12)C4—C5—H51108.6 (16)
O2i—Na1—O285.87 (16)N6—C5—H51109.0 (16)
N3ii—Na1—O2115.45 (13)C4—C5—H52106.2 (16)
O2i—Na1—N3101.39 (12)N6—C5—H52108.4 (16)
N3ii—Na1—N3125.1 (3)H51—C5—H52110.6 (17)
O2—Na1—N3115.45 (13)C5ii—N6—C5107.6 (7)
O2i—Na1—N6167.9 (2)C5ii—N6—Na1107.7 (3)
N3ii—Na1—N673.71 (13)C5—N6—Na1107.7 (3)
O2—Na1—N6106.2 (2)C5ii—N6—C7112.2 (4)
N3—Na1—N673.71 (13)C5—N6—C7112.2 (4)
Na1i—O2—Na194.13 (16)Na1—N6—C7109.2 (4)
Na1i—O2—H7ii120 (4)N6—C7—H5ii109.3 (11)
Na1—O2—H7ii108 (4)N6—C7—H5109.3 (11)
Na1i—O2—H7120 (4)H5ii—C7—H5109.9 (17)
Na1—O2—H7108 (4)N6—C7—H12109.9 (17)
H7ii—O2—H7105 (8)H5ii—C7—H12109.2 (11)
Na1—N3—C4106.0 (3)H5—C7—H12109.2 (11)
Na1—N3—C8107.6 (3)N3—C8—H81110.2 (16)
C4—N3—C8114.4 (5)N3—C8—H82110.0 (16)
Na1—N3—C9114.5 (4)H81—C8—H82108.6 (17)
C4—N3—C9106.2 (5)N3—C8—H83110.0 (16)
C8—N3—C9108.3 (5)H81—C8—H83109.3 (17)
N3—C4—C5113.8 (5)H82—C8—H83108.8 (17)
N3—C4—H41108.6 (16)N3—C9—H91109.0 (17)
C5—C4—H41107.7 (16)N3—C9—H92110.6 (16)
N3—C4—H42109.2 (16)H91—C9—H92109.5 (17)
C5—C4—H42107.0 (16)N3—C9—H93109.2 (17)
H41—C4—H42110.5 (17)H91—C9—H93109.1 (17)
C4—C5—N6114.0 (5)H92—C9—H93109.4 (17)
Symmetry codes: (i) x+1, y, z; (ii) x, y, z.
 

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