Literature DB >> 21203047

Propane-1,3-diammonium bis-[aqua-chlorido(4-hydroxy-pyridine-2,6-di-carboxyl-ato-κO,N,O)mercurate(II)] tetra-hydrate.

Hossein Aghabozorg, Sara Bagheri, Mohammad Heidari, Mohammad Ghadermazi, Jafar Attar Gharamaleki.   

Abstract

The reaction of mercury(II) chloride dihydrate, propane-1,3-diamine and 4-hydroxy-pyridine-2,6-dicarboxylic acid in a 1:1:1 molar ratio in aqueous solution, resulted in the formation of the title compound, (C(3)H(12)N(2))[Hg(C(7)H(3)NO(5))Cl(H(2)O)](2)·4H(2)O or (pnH(2))[Hg(hypydc)Cl(H(2)O)](2)·4H(2)O (where pn is propane-1,3-diamine and hypydcH(2) is 4-hydroxy-pyridine-2,6-dicarboxylic acid). The metal atom is coordinated by one chloride group, one water mol-ecule cis to the chloride ligand and one (hypydc)(2-) ligand. The coordinated water mol-ecule is almost perpendicular to the plane of the aromatic ring of (hypydc)(2-). The geometry of the resulting HgClNO(3) coordination can be described as distorted square-pyramidal. This structure also contains propane-1,3-diammonium (site symmetry 2) as a counter-ion and four uncoordinated water mol-ecules. There is a wide range of non-covalent inter-actions consisting of hydrogen bonding [of the types O-H⋯O, N-H⋯O and C-H⋯O, with D⋯A ranging from 2.548 (5) to 3.393 (6) Å] and ion pairing.

Entities:  

Year:  2008        PMID： 21203047      PMCID： PMC2961977          DOI： 10.1107/S1600536808022897

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For related literature, see: Aghabozorg et al. (2007 ▶, 2008 ▶); Aghabozorg, Ghadermazi & Attar Gharamaleki (2006 ▶); Aghabozorg, Ghadermazi & Ramezanipour (2006 ▶); Agha­bozorg, Ghasemikhah et al. (2006 ▶); Ramezanipour et al. (2005 ▶).

Experimental

Crystal data

(C3H12N2)[Hg(C7H3NO5)Cl(H2O)]2·4H2O M = 1018.53 Monoclinic, a = 29.2207 (13) Å b = 6.7630 (3) Å c = 15.4913 (7) Å β = 114.5130 (10)° V = 2785.5 (2) Å3 Z = 4 Mo Kα radiation μ = 11.28 mm−1 T = 100 (2) K 0.11 × 0.08 × 0.07 mm

Data collection

Bruker SMART APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.284, T max = 0.457 9362 measured reflections 3041 independent reflections 2632 reflections with I > 2σ(I) R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.022 wR(F 2) = 0.047 S = 0.99 3041 reflections 187 parameters H-atom parameters constrained Δρmax = 0.79 e Å−3 Δρmin = −0.84 e Å−3 Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808022897/om2244sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808022897/om2244Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
(C3H12N2)[Hg(C7H3NO5)Cl(H2O)]2·4H2OF000 = 1928
Mr = 1018.53Dx = 2.429 Mg m−3
Monoclinic, C2/cMo Kα radiation λ = 0.71073 Å
a = 29.2207 (13) ÅCell parameters from 2868 reflections
b = 6.7630 (3) Åθ = 3–27º
c = 15.4913 (7) ŵ = 11.28 mm−1
β = 114.5130 (10)ºT = 100 (2) K
V = 2785.5 (2) Å3Prism, colourless
Z = 40.11 × 0.08 × 0.07 mm
Bruker SMART APEXII diffractometer3041 independent reflections
Radiation source: fine-focus sealed tube2632 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.036
T = 100(2) Kθmax = 27.0º
φ and ω scansθmin = 1.5º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)h = −37→36
Tmin = 0.284, Tmax = 0.457k = −8→8
9362 measured reflectionsl = −19→19
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.047  w = 1/[σ2(Fo2) + (0.02P)2] where P = (Fo2 + 2Fc2)/3
S = 0.99(Δ/σ)max = 0.003
3041 reflectionsΔρmax = 0.79 e Å−3
187 parametersΔρmin = −0.84 e Å−3
Primary atom site location: structure-invariant direct methodsExtinction correction: none
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.
xyzUiso*/Ueq
Hg10.360437 (6)0.72342 (2)0.843452 (11)0.01284 (6)
Cl10.40073 (4)0.88117 (16)0.98816 (7)0.0205 (2)
O10.41510 (10)0.6883 (4)0.7583 (2)0.0163 (6)
O20.40827 (11)0.6472 (5)0.6102 (2)0.0200 (7)
O30.22507 (10)0.4439 (4)0.43123 (19)0.0161 (6)
H30.24220.40650.39560.024*
O40.27295 (10)0.6300 (4)0.8299 (2)0.0159 (6)
O50.19566 (10)0.6269 (5)0.7138 (2)0.0173 (6)
N10.31418 (12)0.6356 (5)0.7000 (2)0.0115 (7)
C10.33511 (15)0.6083 (6)0.6378 (3)0.0118 (8)
C20.30679 (15)0.5421 (6)0.5469 (3)0.0135 (9)
H2A0.32180.52000.50530.016*
C30.25554 (15)0.5084 (6)0.5177 (3)0.0118 (9)
C40.23390 (15)0.5464 (6)0.5813 (3)0.0120 (8)
H4A0.19940.53240.56270.014*
C50.26445 (15)0.6044 (6)0.6713 (3)0.0113 (8)
C60.39097 (15)0.6514 (6)0.6713 (3)0.0130 (8)
C70.24210 (15)0.6239 (6)0.7438 (3)0.0106 (8)
N20.47091 (14)0.1672 (6)0.8789 (3)0.0266 (9)
H1C0.43840.14430.84380.040*
H1D0.47440.23260.93110.040*
H1E0.48730.05280.89490.040*
C80.49190 (17)0.2877 (7)0.8234 (3)0.0254 (11)
H8A0.52370.34550.86590.030*
H8B0.46890.39450.79160.030*
C90.50000.1595 (9)0.75000.0249 (15)
H9A0.47110.07630.71900.030*
O1W0.38232 (10)0.3754 (4)0.91250 (19)0.0169 (6)
H1A0.35820.30010.88950.025*
H1B0.38480.39760.96630.025*
O2W0.50594 (11)0.7731 (4)0.9089 (2)0.0245 (7)
H2B0.48420.74510.85350.037*
H2C0.53150.74790.89770.037*
O3W0.12234 (11)0.6629 (5)0.7822 (2)0.0245 (7)
H3A0.14280.64360.83950.037*
H3B0.14380.63640.76000.037*
U11U22U33U12U13U23
Hg10.00977 (9)0.01538 (9)0.01123 (8)−0.00051 (7)0.00222 (6)−0.00185 (7)
Cl10.0158 (5)0.0230 (6)0.0160 (5)0.0004 (4)−0.0002 (4)−0.0066 (4)
O10.0102 (15)0.0221 (16)0.0141 (15)−0.0007 (12)0.0025 (12)−0.0031 (13)
O20.0127 (16)0.0302 (17)0.0187 (16)−0.0032 (13)0.0082 (13)0.0011 (14)
O30.0106 (15)0.0279 (17)0.0084 (14)−0.0034 (12)0.0026 (12)−0.0056 (12)
O40.0095 (15)0.0257 (17)0.0120 (15)−0.0008 (12)0.0038 (12)−0.0012 (13)
O50.0103 (16)0.0285 (17)0.0128 (15)0.0006 (13)0.0044 (13)−0.0003 (13)
N10.0085 (17)0.0113 (16)0.0103 (17)−0.0020 (13)−0.0004 (14)−0.0009 (14)
C10.012 (2)0.010 (2)0.012 (2)0.0019 (15)0.0034 (17)0.0010 (16)
C20.017 (2)0.011 (2)0.014 (2)0.0006 (16)0.0073 (18)0.0031 (16)
C30.013 (2)0.011 (2)0.008 (2)−0.0001 (16)0.0018 (18)0.0040 (15)
C40.008 (2)0.015 (2)0.009 (2)0.0020 (16)0.0006 (17)0.0015 (16)
C50.010 (2)0.011 (2)0.014 (2)0.0012 (15)0.0068 (18)0.0022 (16)
C60.012 (2)0.0094 (19)0.016 (2)0.0002 (16)0.0040 (18)0.0009 (17)
C70.012 (2)0.0068 (19)0.012 (2)0.0007 (15)0.0039 (17)−0.0015 (15)
N20.018 (2)0.028 (2)0.031 (2)0.0039 (17)0.0067 (18)−0.0086 (18)
C80.013 (2)0.017 (2)0.033 (3)0.0037 (18)−0.004 (2)−0.003 (2)
C90.013 (3)0.017 (3)0.040 (4)0.0000.005 (3)0.000
O1W0.0174 (17)0.0173 (15)0.0139 (15)−0.0014 (12)0.0046 (13)−0.0020 (12)
O2W0.0126 (16)0.0283 (18)0.0305 (18)0.0014 (13)0.0067 (14)−0.0098 (15)
O3W0.0126 (16)0.039 (2)0.0191 (16)0.0034 (14)0.0037 (14)0.0031 (15)
Hg1—N12.151 (3)C2—H2A0.9300
Hg1—Cl12.3151 (10)C3—C41.397 (5)
Hg1—O12.469 (3)C4—C51.365 (6)
Hg1—O1W2.555 (3)C4—Hg1ii4.049 (4)
Hg1—O42.556 (3)C4—H4A0.9300
Hg1—C13.058 (4)C5—C71.521 (5)
Hg1—C53.069 (4)C7—Hg1ii3.844 (4)
Hg1—O5i3.117 (3)N2—C81.489 (6)
Hg1—C63.182 (4)N2—H1C0.8900
Hg1—C73.219 (4)N2—H1D0.8900
Hg1—O3Wi3.700 (3)N2—H1E0.8900
Hg1—C7i3.844 (4)C8—C91.524 (6)
O1—C61.261 (5)C8—H8A0.9700
O2—C61.244 (5)C8—H8B0.9700
O3—C31.337 (5)C9—C8iii1.524 (6)
O3—H30.9220C9—H9A0.9601
O4—C71.263 (5)O1W—H1A0.8205
O5—C71.239 (5)O1W—H1B0.8199
O5—Hg1ii3.117 (3)O2W—H2B0.8500
N1—C51.348 (5)O2W—H2C0.8499
N1—C11.351 (5)O3W—Hg1ii3.700 (3)
C1—C21.379 (6)O3W—H3A0.8501
C1—C61.522 (5)O3W—H3B0.8501
C2—C31.392 (6)
N1—Hg1—Cl1167.66 (9)C3—O3—H3112.8
N1—Hg1—O171.94 (11)C7—O4—Hg1110.2 (2)
Cl1—Hg1—O1112.32 (7)C7—O5—Hg1ii117.2 (2)
N1—Hg1—O1W96.83 (11)C5—N1—C1119.2 (3)
Cl1—Hg1—O1W94.63 (7)C5—N1—Hg1120.9 (3)
O1—Hg1—O1W91.72 (9)C1—N1—Hg1119.9 (3)
N1—Hg1—O470.64 (11)N1—C1—C2121.0 (4)
Cl1—Hg1—O4106.43 (7)N1—C1—C6118.0 (3)
O1—Hg1—O4141.18 (9)C2—C1—C6121.0 (4)
O1W—Hg1—O482.81 (9)C2—C1—Hg1158.4 (3)
N1—Hg1—C122.53 (11)C6—C1—Hg180.5 (2)
Cl1—Hg1—C1158.80 (8)C1—C2—C3119.6 (4)
O1—Hg1—C149.41 (10)C1—C2—H2A120.2
O1W—Hg1—C196.44 (10)C3—C2—H2A120.2
O4—Hg1—C192.87 (10)O3—C3—C2123.9 (4)
N1—Hg1—C522.16 (11)O3—C3—C4117.3 (4)
Cl1—Hg1—C5151.22 (8)C2—C3—C4118.8 (4)
O1—Hg1—C594.09 (10)C5—C4—C3118.5 (4)
O1W—Hg1—C595.85 (10)C5—C4—Hg1ii95.5 (2)
O4—Hg1—C548.81 (9)C3—C4—Hg1ii131.7 (3)
C1—Hg1—C544.68 (10)C5—C4—H4A120.7
N1—Hg1—O5i85.23 (10)C3—C4—H4A120.7
Cl1—Hg1—O5i82.43 (6)N1—C5—C4122.7 (4)
O1—Hg1—O5i108.22 (8)N1—C5—C7118.5 (3)
O1W—Hg1—O5i159.50 (8)C4—C5—C7118.7 (3)
O4—Hg1—O5i78.64 (8)C4—C5—Hg1159.7 (3)
C1—Hg1—O5i93.15 (9)C7—C5—Hg181.6 (2)
C5—Hg1—O5i78.42 (9)O2—C6—O1126.5 (4)
N1—Hg1—C650.66 (11)O2—C6—C1116.9 (4)
Cl1—Hg1—C6132.49 (8)O1—C6—C1116.6 (3)
O1—Hg1—C621.38 (10)O2—C6—Hg1169.9 (3)
O1W—Hg1—C695.82 (9)O1—C6—Hg145.54 (19)
O4—Hg1—C6120.80 (10)C1—C6—Hg171.4 (2)
C1—Hg1—C628.14 (10)O5—C7—O4125.9 (4)
C5—Hg1—C672.81 (10)O5—C7—C5117.6 (3)
O5i—Hg1—C6101.11 (9)O4—C7—C5116.5 (3)
N1—Hg1—C750.00 (11)O5—C7—Hg1165.4 (3)
Cl1—Hg1—C7125.05 (7)O4—C7—Hg148.15 (19)
O1—Hg1—C7121.87 (9)C5—C7—Hg170.6 (2)
O1W—Hg1—C792.32 (9)O5—C7—Hg1ii46.1 (2)
O4—Hg1—C721.60 (9)O4—C7—Hg1ii120.3 (3)
C1—Hg1—C772.52 (10)C5—C7—Hg1ii101.0 (2)
C5—Hg1—C727.86 (9)Hg1—C7—Hg1ii147.28 (12)
O5i—Hg1—C773.33 (9)C8—N2—H1C109.5
C6—Hg1—C7100.66 (10)C8—N2—H1D109.5
N1—Hg1—O3Wi80.95 (10)H1C—N2—H1D109.5
Cl1—Hg1—O3Wi90.78 (6)C8—N2—H1E109.5
O1—Hg1—O3Wi62.42 (8)H1C—N2—H1E109.5
O1W—Hg1—O3Wi153.57 (8)H1D—N2—H1E109.5
O4—Hg1—O3Wi120.33 (8)N2—C8—C9110.3 (4)
C1—Hg1—O3Wi71.54 (9)N2—C8—H8A109.6
C5—Hg1—O3Wi91.63 (9)C9—C8—H8A109.6
O5i—Hg1—O3Wi46.93 (7)N2—C8—H8B109.6
C6—Hg1—O3Wi62.32 (9)C9—C8—H8B109.6
C7—Hg1—O3Wi105.62 (8)H8A—C8—H8B108.1
N1—Hg1—C7i76.55 (11)C8—C9—C8iii110.6 (5)
Cl1—Hg1—C7i91.42 (6)C8—C9—H9A109.3
O1—Hg1—C7i117.56 (9)C8iii—C9—H9A109.6
O1W—Hg1—C7i145.03 (9)Hg1—O1W—H1A111.7
O4—Hg1—C7i62.49 (9)Hg1—O1W—H1B99.1
C1—Hg1—C7i89.81 (9)H1A—O1W—H1B104.6
C5—Hg1—C7i65.25 (9)Hg1—O2W—H2B56.6
O5i—Hg1—C7i16.66 (8)Hg1—O2W—H2C150.6
C6—Hg1—C7i105.18 (9)H2B—O2W—H2C95.7
C7—Hg1—C7i56.86 (4)Hg1ii—O3W—H3A103.6
O3Wi—Hg1—C7i60.36 (7)Hg1ii—O3W—H3B48.2
C6—O1—Hg1113.1 (2)H3A—O3W—H3B94.0
N1—Hg1—O1—C65.0 (3)C7—Hg1—C5—C4−175.8 (9)
Cl1—Hg1—O1—C6−162.6 (3)O3Wi—Hg1—C5—C462.7 (8)
O1W—Hg1—O1—C6101.6 (3)C7i—Hg1—C5—C4118.8 (8)
O4—Hg1—O1—C621.0 (3)N1—Hg1—C5—C7177.6 (4)
C1—Hg1—O1—C64.6 (3)Cl1—Hg1—C5—C7−26.9 (3)
C5—Hg1—O1—C65.7 (3)O1—Hg1—C5—C7176.0 (2)
O5i—Hg1—O1—C6−73.5 (3)O1W—Hg1—C5—C783.9 (2)
C7—Hg1—O1—C67.8 (3)O4—Hg1—C5—C78.77 (19)
O3Wi—Hg1—O1—C6−84.1 (3)C1—Hg1—C5—C7177.1 (3)
C7i—Hg1—O1—C6−58.5 (3)O5i—Hg1—C5—C7−76.2 (2)
N1—Hg1—O4—C7−15.6 (3)C6—Hg1—C5—C7178.2 (2)
Cl1—Hg1—O4—C7151.8 (2)O3Wi—Hg1—C5—C7−121.5 (2)
O1—Hg1—O4—C7−31.7 (3)C7i—Hg1—C5—C7−65.42 (19)
O1W—Hg1—O4—C7−115.5 (3)Hg1—O1—C6—O2171.9 (3)
C1—Hg1—O4—C7−19.3 (3)Hg1—O1—C6—C1−7.9 (4)
C5—Hg1—O4—C7−11.2 (2)N1—C1—C6—O2−172.1 (4)
O5i—Hg1—O4—C773.3 (3)C2—C1—C6—O28.4 (6)
C6—Hg1—O4—C7−22.9 (3)Hg1—C1—C6—O2−173.9 (4)
O3Wi—Hg1—O4—C750.9 (3)N1—C1—C6—O17.8 (5)
C7i—Hg1—O4—C769.0 (2)C2—C1—C6—O1−171.7 (4)
Cl1—Hg1—N1—C5−69.5 (6)Hg1—C1—C6—O16.0 (3)
O1—Hg1—N1—C5178.3 (3)N1—C1—C6—Hg11.8 (3)
O1W—Hg1—N1—C588.7 (3)C2—C1—C6—Hg1−177.7 (4)
O4—Hg1—N1—C58.9 (3)N1—Hg1—C6—O2145.7 (18)
C1—Hg1—N1—C5179.1 (5)Cl1—Hg1—C6—O2−18.5 (18)
O5i—Hg1—N1—C5−70.8 (3)O1—Hg1—C6—O2−40.5 (16)
C6—Hg1—N1—C5−179.3 (4)O1W—Hg1—C6—O2−120.2 (17)
C7—Hg1—N1—C51.4 (3)O4—Hg1—C6—O2154.7 (17)
O3Wi—Hg1—N1—C5−117.9 (3)C1—Hg1—C6—O2147.0 (18)
C7i—Hg1—N1—C5−56.4 (3)C5—Hg1—C6—O2145.4 (17)
Cl1—Hg1—N1—C1111.5 (4)O5i—Hg1—C6—O271.4 (17)
O1—Hg1—N1—C1−0.8 (3)C7—Hg1—C6—O2146.3 (17)
O1W—Hg1—N1—C1−90.3 (3)O3Wi—Hg1—C6—O244.1 (17)
O4—Hg1—N1—C1−170.2 (3)C7i—Hg1—C6—O288.0 (17)
C5—Hg1—N1—C1−179.1 (5)N1—Hg1—C6—O1−173.8 (3)
O5i—Hg1—N1—C1110.2 (3)Cl1—Hg1—C6—O122.0 (3)
C6—Hg1—N1—C11.6 (3)O1W—Hg1—C6—O1−79.8 (3)
C7—Hg1—N1—C1−177.6 (4)O4—Hg1—C6—O1−164.8 (2)
O3Wi—Hg1—N1—C163.1 (3)C1—Hg1—C6—O1−172.5 (4)
C7i—Hg1—N1—C1124.6 (3)C5—Hg1—C6—O1−174.1 (3)
C5—N1—C1—C2−2.5 (6)O5i—Hg1—C6—O1111.9 (3)
Hg1—N1—C1—C2176.6 (3)C7—Hg1—C6—O1−173.2 (3)
C5—N1—C1—C6178.0 (3)O3Wi—Hg1—C6—O184.6 (3)
Hg1—N1—C1—C6−2.9 (5)C7i—Hg1—C6—O1128.5 (3)
C5—N1—C1—Hg1−179.1 (5)N1—Hg1—C6—C1−1.3 (2)
Cl1—Hg1—C1—N1−146.6 (3)Cl1—Hg1—C6—C1−165.48 (17)
O1—Hg1—C1—N1179.0 (3)O1—Hg1—C6—C1172.5 (4)
O1W—Hg1—C1—N192.3 (3)O1W—Hg1—C6—C192.8 (2)
O4—Hg1—C1—N19.2 (3)O4—Hg1—C6—C17.7 (2)
C5—Hg1—C1—N10.5 (3)C5—Hg1—C6—C1−1.6 (2)
O5i—Hg1—C1—N1−69.5 (3)O5i—Hg1—C6—C1−75.6 (2)
C6—Hg1—C1—N1−177.4 (4)C7—Hg1—C6—C1−0.7 (2)
C7—Hg1—C1—N11.9 (3)O3Wi—Hg1—C6—C1−102.9 (2)
O3Wi—Hg1—C1—N1−111.8 (3)C7i—Hg1—C6—C1−59.0 (2)
C7i—Hg1—C1—N1−53.2 (3)Hg1ii—O5—C7—O4−99.8 (4)
N1—Hg1—C1—C2−8.0 (7)Hg1ii—O5—C7—C578.1 (4)
Cl1—Hg1—C1—C2−154.6 (6)Hg1ii—O5—C7—Hg1−160.3 (10)
O1—Hg1—C1—C2171.0 (8)Hg1—O4—C7—O5−162.9 (3)
O1W—Hg1—C1—C284.3 (8)Hg1—O4—C7—C519.2 (4)
O4—Hg1—C1—C21.2 (8)Hg1—O4—C7—Hg1ii141.68 (15)
C5—Hg1—C1—C2−7.5 (7)N1—C5—C7—O5168.5 (4)
O5i—Hg1—C1—C2−77.5 (8)C4—C5—C7—O5−14.8 (5)
C6—Hg1—C1—C2174.6 (9)Hg1—C5—C7—O5166.9 (3)
C7—Hg1—C1—C2−6.1 (7)N1—C5—C7—O4−13.4 (5)
O3Wi—Hg1—C1—C2−119.9 (8)C4—C5—C7—O4163.3 (4)
C7i—Hg1—C1—C2−61.2 (8)Hg1—C5—C7—O4−15.0 (3)
N1—Hg1—C1—C6177.4 (4)N1—C5—C7—Hg11.6 (3)
Cl1—Hg1—C1—C630.7 (4)C4—C5—C7—Hg1178.3 (4)
O1—Hg1—C1—C6−3.58 (19)N1—C5—C7—Hg1ii−145.6 (3)
O1W—Hg1—C1—C6−90.3 (2)C4—C5—C7—Hg1ii31.2 (4)
O4—Hg1—C1—C6−173.4 (2)Hg1—C5—C7—Hg1ii−147.18 (11)
C5—Hg1—C1—C6177.9 (3)N1—Hg1—C7—O5−128.0 (12)
O5i—Hg1—C1—C6107.8 (2)Cl1—Hg1—C7—O537.8 (12)
C7—Hg1—C1—C6179.3 (2)O1—Hg1—C7—O5−131.5 (11)
O3Wi—Hg1—C1—C665.5 (2)O1W—Hg1—C7—O5135.1 (11)
C7i—Hg1—C1—C6124.2 (2)O4—Hg1—C7—O571.4 (11)
N1—C1—C2—C32.0 (6)C1—Hg1—C7—O5−128.9 (11)
C6—C1—C2—C3−178.5 (4)C5—Hg1—C7—O5−126.8 (12)
Hg1—C1—C2—C37.7 (10)O5i—Hg1—C7—O5−30.0 (11)
C1—C2—C3—O3−179.8 (4)C6—Hg1—C7—O5−128.6 (11)
C1—C2—C3—C41.1 (6)O3Wi—Hg1—C7—O5−64.6 (11)
O3—C3—C4—C5177.3 (4)C7i—Hg1—C7—O5−27.3 (10)
C2—C3—C4—C5−3.6 (6)N1—Hg1—C7—O4160.7 (3)
O3—C3—C4—Hg1ii48.2 (5)Cl1—Hg1—C7—O4−33.6 (3)
C2—C3—C4—Hg1ii−132.7 (3)O1—Hg1—C7—O4157.2 (2)
C1—N1—C5—C4−0.2 (6)O1W—Hg1—C7—O463.7 (3)
Hg1—N1—C5—C4−179.2 (3)C1—Hg1—C7—O4159.7 (3)
C1—N1—C5—C7176.4 (3)C5—Hg1—C7—O4161.8 (4)
Hg1—N1—C5—C7−2.7 (5)O5i—Hg1—C7—O4−101.4 (3)
C1—N1—C5—Hg1179.1 (5)C6—Hg1—C7—O4160.1 (3)
C3—C4—C5—N13.2 (6)O3Wi—Hg1—C7—O4−135.9 (2)
Hg1ii—C4—C5—N1147.6 (3)C7i—Hg1—C7—O4−98.7 (3)
C3—C4—C5—C7−173.3 (3)N1—Hg1—C7—C5−1.2 (2)
Hg1ii—C4—C5—C7−29.0 (4)Cl1—Hg1—C7—C5164.56 (18)
C3—C4—C5—Hg11.9 (10)O1—Hg1—C7—C5−4.7 (2)
Hg1ii—C4—C5—Hg1146.3 (7)O1W—Hg1—C7—C5−98.1 (2)
Cl1—Hg1—C5—N1155.4 (3)O4—Hg1—C7—C5−161.8 (4)
O1—Hg1—C5—N1−1.6 (3)C1—Hg1—C7—C5−2.1 (2)
O1W—Hg1—C5—N1−93.8 (3)O5i—Hg1—C7—C596.8 (2)
O4—Hg1—C5—N1−168.9 (3)C6—Hg1—C7—C5−1.8 (2)
C1—Hg1—C5—N1−0.5 (3)O3Wi—Hg1—C7—C562.2 (2)
O5i—Hg1—C5—N1106.2 (3)C7i—Hg1—C7—C599.5 (2)
C6—Hg1—C5—N10.5 (3)N1—Hg1—C7—Hg1ii78.7 (2)
C7—Hg1—C5—N1−177.6 (4)Cl1—Hg1—C7—Hg1ii−115.6 (2)
O3Wi—Hg1—C5—N160.9 (3)O1—Hg1—C7—Hg1ii75.2 (2)
C7i—Hg1—C5—N1116.9 (3)O1W—Hg1—C7—Hg1ii−18.3 (2)
N1—Hg1—C5—C41.9 (7)O4—Hg1—C7—Hg1ii−82.0 (3)
Cl1—Hg1—C5—C4157.3 (7)C1—Hg1—C7—Hg1ii77.8 (2)
O1—Hg1—C5—C40.2 (8)C5—Hg1—C7—Hg1ii79.9 (3)
O1W—Hg1—C5—C4−91.9 (8)O5i—Hg1—C7—Hg1ii176.6 (2)
O4—Hg1—C5—C4−167.0 (9)C6—Hg1—C7—Hg1ii78.1 (2)
C1—Hg1—C5—C41.3 (8)O3Wi—Hg1—C7—Hg1ii142.1 (2)
O5i—Hg1—C5—C4108.0 (8)C7i—Hg1—C7—Hg1ii179.4 (3)
C6—Hg1—C5—C42.4 (8)N2—C8—C9—C8iii165.1 (4)
D—H···AD—HH···AD···AD—H···A
O3—H3···O4iv0.921.632.548 (5)173
N2—H1C···O3Wii0.892.032.830 (5)150
N2—H1D···O2Wv0.892.303.096 (6)149
N2—H1E···O2Wvi0.891.962.824 (6)165
O1W—H1A···O5ii0.822.082.854 (5)157
O1W—H1B···O2vii0.822.072.837 (6)157
O2W—H2B···O10.851.982.771 (6)154
O2W—H2C···O2iii0.851.942.777 (5)169
O3W—H3A···O3vii0.852.303.019 (6)142
O3W—H3B···O50.851.932.766 (6)169
C8—H8B···O10.972.453.393 (6)163
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O3—H3⋯O4i0.921.632.548 (5)173
N2—H1C⋯O3Wii0.892.022.830 (5)150
N2—H1D⋯O2Wiii0.892.303.096 (6)149
N2—H1E⋯O2Wiv0.891.962.824 (6)165
O1W—H1A⋯O5ii0.822.082.854 (5)157
O1W—H1B⋯O2v0.822.062.837 (6)157
O2W—H2B⋯O10.851.982.771 (6)154
O2W—H2C⋯O2vi0.851.942.777 (5)169
O3W—H3A⋯O3v0.852.303.019 (6)142
O3W—H3B⋯O50.851.932.766 (6)169
C8—H8B⋯O10.972.453.393 (6)163

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

  1 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290
  1 in total
  4 in total

1.  (Propane-1,3-diammonium) bis-(4-hydroxy-pyridine-2,6-dicarboxyl-ato-κO,N,O)zinc(II) 3.5-hydrate.

Authors:  Mohammad Ghadermazi; Faranak Manteghi; Hossein Aghabozorg
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-10-17

2.  [μ-1,1'-(Butane-1,4-di-yl)di-1H-benz-imidazole-κN:N]bis-{[N,N'-bis(car-boxy-meth-yl)ethyl-enediamine-N,N'-di-acetato-κO,O',O'',N,N']mercury(II)} methanol disolvate.

Authors:  Xue-Wen Zhu; Bo Xiao; Zhi-Gang Yin; Heng-Yu Qian; Gang-Sen Li
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-07-11

3.  Propane-1,2-diaminium bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)mercurate(II) dihydrate.

Authors:  Ali Akbar Agah; Hamid Reza Saadati Moshtaghin; Behrouz Notash; Hadi Amiri Rudbari; Giuseppe Bruno
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-06-25

4.  Propane-1,2-diaminium bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)cadmate dihydrate.

Authors:  Hossein Aghabozorg; Zeynab Khazaie; Ali Akbar Agah; Maryam Saemi; Behrouz Notash
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-06-25
  4 in total

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