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The crystal structure of the title compound, (C2H10N2)[Zn(H2O)6]>(SO4)2, comprises ZnII complex cations, sulfate anions and diprotonated ethane-1,2-diamine (DAE). The ZnII atom is located on an inversion centre and is coordinated by six water mol­ecules in an octa­hedral geometry. The DAE dication is located on another inversion centre. Hydrogen bonding occurs between anions and cations but not between DAE and ZnII complex cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805019604/xu6014sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805019604/xu6014Isup2.hkl
Contains datablock I

CCDC reference: 277813

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.024
  • wR factor = 0.064
  • Data-to-parameter ratio = 13.9

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
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 3 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); 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).

Ethane-1,2-diaminium hexaaquazinc(II) sulfate top
Crystal data top
(C2H10N2)[Zn(H2O)6](SO4)2F(000) = 444
Mr = 427.71Dx = 1.895 Mg m3
Monoclinic, P21/nMelting point: not measured K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 8.1827 (6) ÅCell parameters from 1676 reflections
b = 7.0914 (5) Åθ = 1.6–28.2°
c = 13.1674 (9) ŵ = 1.99 mm1
β = 101.154 (1)°T = 293 K
V = 749.63 (9) Å3Platelet, colorless
Z = 20.17 × 0.05 × 0.03 mm
Data collection top
Nonius KappaCCD
diffractometer
1308 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.023
Graphite monochromatorθmax = 25.2°, θmin = 2.7°
Detector resolution: 9 pixels mm-1h = 99
φ and ω scansk = 85
3753 measured reflectionsl = 1515
1352 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.0267P)2 + 0.7365P]
where P = (Fo2 + 2Fc2)/3
1352 reflections(Δ/σ)max = 0.001
97 parametersΔρmax = 0.55 e Å3
0 restraintsΔρmin = 0.42 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Zn0.50000.00000.50000.01070 (13)
S0.00803 (6)0.06362 (7)0.71577 (4)0.01111 (14)
O10.56222 (16)0.1414 (2)0.64194 (10)0.0147 (3)
H30.51280.25830.64600.022*
H40.67190.16660.66230.022*
O20.26596 (16)0.0685 (2)0.53179 (10)0.0140 (3)
H50.18430.03410.48250.021*
H60.22640.01230.58340.021*
O30.38732 (16)0.24721 (19)0.43211 (10)0.0145 (3)
H70.31200.21470.38520.022*
H80.45060.32250.40390.022*
O40.10587 (16)0.22731 (19)0.70232 (11)0.0148 (3)
O50.03920 (18)0.00057 (18)0.82442 (11)0.0144 (3)
O60.16802 (17)0.1184 (2)0.68848 (10)0.0153 (3)
O70.07003 (17)0.0897 (2)0.64620 (11)0.0143 (3)
N10.0632 (2)0.5440 (2)0.64290 (13)0.0140 (4)
H1A0.16060.54830.68290.021*
H1B0.01530.65890.64760.021*
H1C0.00610.46530.66290.021*
C20.0849 (2)0.5002 (3)0.53602 (15)0.0140 (4)
H2A0.13720.37770.53460.021*
H2B0.15630.59390.51320.021*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.01208 (19)0.0104 (2)0.00916 (19)0.00001 (11)0.00080 (13)0.00012 (11)
S0.0121 (2)0.0100 (3)0.0103 (3)0.00005 (18)0.00027 (18)0.00053 (18)
O10.0147 (7)0.0141 (7)0.0138 (7)0.0007 (6)0.0012 (5)0.0028 (6)
O20.0136 (7)0.0163 (7)0.0116 (7)0.0006 (6)0.0011 (5)0.0001 (6)
O30.0163 (7)0.0136 (7)0.0126 (7)0.0016 (6)0.0001 (5)0.0014 (5)
O40.0147 (7)0.0109 (7)0.0177 (7)0.0017 (6)0.0004 (5)0.0003 (6)
O50.0189 (8)0.0129 (8)0.0106 (7)0.0002 (5)0.0008 (6)0.0011 (5)
O60.0156 (7)0.0158 (7)0.0140 (7)0.0013 (6)0.0018 (5)0.0012 (6)
O70.0155 (7)0.0113 (7)0.0143 (7)0.0001 (6)0.0016 (6)0.0026 (6)
N10.0159 (8)0.0112 (8)0.0133 (8)0.0011 (7)0.0010 (7)0.0001 (7)
C20.0140 (11)0.0144 (11)0.0125 (10)0.0003 (7)0.0006 (9)0.0001 (7)
Geometric parameters (Å, º) top
Zn—O22.0950 (13)O2—H50.8713
Zn—O2i2.0950 (13)O2—H60.9010
Zn—O12.0953 (13)O3—H70.8171
Zn—O1i2.0953 (13)O3—H80.8750
Zn—O3i2.0985 (13)N1—C21.485 (3)
Zn—O32.0985 (14)N1—H1A0.8666
S—O61.4752 (14)N1—H1B0.9112
S—O51.4758 (14)N1—H1C0.8048
S—O41.4777 (14)C2—C2ii1.524 (4)
S—O71.4843 (14)C2—H2A0.9700
O1—H30.9282C2—H2B0.9700
O1—H40.9031
O2—Zn—O2i180.0Zn—O1—H3116.4
O2—Zn—O190.38 (5)Zn—O1—H4114.5
O2i—Zn—O189.62 (5)H3—O1—H4103.1
O2—Zn—O1i89.62 (5)Zn—O2—H5112.7
O2i—Zn—O1i90.38 (5)Zn—O2—H6121.6
O1—Zn—O1i180.0H5—O2—H695.8
O2—Zn—O3i93.69 (5)Zn—O3—H7106.9
O2i—Zn—O3i86.31 (5)Zn—O3—H8116.3
O1—Zn—O3i90.52 (5)H7—O3—H8105.8
O1i—Zn—O3i89.48 (5)C2—N1—H1A108.6
O2—Zn—O386.31 (5)C2—N1—H1B112.6
O2i—Zn—O393.69 (5)H1A—N1—H1B106.5
O1—Zn—O389.48 (5)C2—N1—H1C110.4
O1i—Zn—O390.52 (5)H1A—N1—H1C110.4
O3i—Zn—O3180.00 (7)H1B—N1—H1C108.2
O6—S—O5108.81 (8)N1—C2—C2ii109.2 (2)
O6—S—O4109.43 (8)N1—C2—H2A109.8
O5—S—O4110.19 (8)C2ii—C2—H2A109.8
O6—S—O7109.81 (8)N1—C2—H2B109.8
O5—S—O7110.20 (8)C2ii—C2—H2B109.8
O4—S—O7108.39 (8)H2A—C2—H2B108.3
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H3···O5iii0.931.822.7335 (19)167
O1—H4···O4iv0.901.842.7466 (19)178
O2—H5···O7v0.871.982.8052 (19)159
O2—H6···O60.901.802.701 (2)173
O3—H7···O7v0.822.142.8312 (19)143
O3—H8···O5vi0.871.872.7322 (19)167
N1—H1A···O6iii0.872.042.856 (2)156
N1—H1A···O5iii0.872.503.214 (2)140
N1—H1B···O7vii0.911.912.820 (2)173
N1—H1C···O40.802.032.826 (2)168
Symmetry codes: (iii) x+1/2, y+1/2, z+3/2; (iv) x+1, y, z; (v) x, y, z+1; (vi) x+1/2, y+1/2, z1/2; (vii) x, y+1, z.
 

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