Literature DB >> 21202262

Butane-1,4-diammonium bis-(pyridine-2,6-dicarboxyl-ato)cuprate(II) trihydrate.

Hossein Aghabozorg, Najmeh Firoozi, Leila Roshan, Jafar Attar Gharamaleki, Mohammad Ghadermazi.   

Abstract

In the title compound, (C(4)H(14)N(2))[Cu(C(7)H(3)NO(4))(2)]·3H(2)O or (bdaH(2))[Cu(n class="Chemical">pydc)(2)]·3H(2)O (where bda is butane-1,4-diamine and pydcH(2) is pyridine-2,6-dicarboxylic acid), the Cu(II) atom is coordinated by four O atoms [Cu-O = 2.0557 (16)-2.3194 (16) Å] and two N atoms [Cu-N = 1.9185 (18) and 1.9638 (18) Å] from two chelating rings of the pydc(2-) anions, which act as tridentate ligands. The geometry of the resulting CuN(2)O(4) coordination can be described as distorted octa-hedral. The the two pydc(2-) fragments are almost perpendicular to one another [77.51 (11)°]. To balance the charges, two centrosymmetric protonated butane-1,4-diammonium, (bdaH(2))(2+) cations are present. In the crystal structure, extensive O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds [D⋯A = 2.720 (2)-3.446 (3) Å], ion pairing, C-O⋯π [O⋯π = 3.099 (2) Å] and π-π stacking inter-actions between the pydc(2-) rings [centroid-centroid distance = 3.5334 (15) Å] contribute to the formation of a three-dimensional supra-molecular structure.

Entities:  

Year:  2008        PMID： 21202262      PMCID： PMC2961264          DOI： 10.1107/S1600536808011938

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


Related literature

For related literature, see: Aghabozorg et al. (2006 ▶, 2008a,b,c ▶).

Experimental

Crystal data

(C4H14N2)[Cu(C7H3NO4)2]·3H2O M = 537.97 Triclinic, a = 8.0931 (13) Å b = 11.4017 (19) Å c = 12.977 (2) Å α = 71.632 (5)° β = 89.195 (5)° γ = 72.892 (5)° V = 1082.1 (3) Å3 Z = 2 Mo Kα radiation μ = 1.08 mm−1 T = 100 (2) K 0.25 × 0.20 × 0.20 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer Absorption correction: multi-scan (APEX2; Bruker, 2005 ▶) T min = 0.775, T max = 0.815 10991 measured reflections 5185 independent reflections 4097 reflections with I > 2/s(I) R int = 0.035

Refinement

R[F 2 > 2σ(F 2)] = 0.037 wR(F 2) = 0.092 S = 1.01 5185 reflections 307 parameters H-atom parameters constrained Δρmax = 0.43 e Å−3 Δρmin = −0.50 e Å−3 Data collection: APEX2 (Bruker, 2005 ▶); 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/S1600536808011938/su2053sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808011938/su2053Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
(C4H14N2)[Cu(C7H3NO4)2]·3H2OZ = 2
Mr = 537.97F000 = 558
Triclinic, P1Dx = 1.651 Mg m−3
Hall symbol: -P 1Mo Kα radiation λ = 0.71073 Å
a = 8.0931 (13) ÅCell parameters from 657 reflections
b = 11.4017 (19) Åθ = 3–30º
c = 12.977 (2) ŵ = 1.08 mm−1
α = 71.632 (5)ºT = 100 (2) K
β = 89.195 (5)ºPrism, blue
γ = 72.892 (5)º0.25 × 0.20 × 0.20 mm
V = 1082.1 (3) Å3
Bruker SMART APEXII CCD area-detector diffractometer5185 independent reflections
Radiation source: fine-focus sealed tube4097 reflections with I > 2/s(I)
Monochromator: graphiteRint = 0.035
T = 100(2) Kθmax = 28.0º
φ and ω scansθmin = 1.7º
Absorption correction: multi-scan(APEX2; Bruker, 2005)h = −10→10
Tmin = 0.775, Tmax = 0.815k = −15→15
10991 measured reflectionsl = −17→17
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-atom parameters constrained
wR(F2) = 0.092  w = 1/[σ2(Fo2) + (0.046P)2 + 0.23P] where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
5185 reflectionsΔρmax = 0.43 e Å−3
307 parametersΔρmin = −0.50 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
Cu10.75989 (4)0.45400 (3)0.24669 (2)0.00985 (9)
N10.7337 (2)0.44458 (18)0.39951 (15)0.0101 (4)
N20.7825 (2)0.45531 (18)0.09900 (14)0.0100 (4)
O10.8798 (2)0.60585 (16)0.26295 (13)0.0140 (3)
O20.8552 (2)0.72368 (15)0.37585 (13)0.0132 (3)
O30.6132 (2)0.30200 (16)0.31081 (12)0.0149 (3)
O40.5355 (2)0.19437 (15)0.47134 (13)0.0140 (3)
O50.5403 (2)0.60836 (15)0.16832 (12)0.0131 (3)
O60.4101 (2)0.72403 (15)0.00191 (13)0.0140 (3)
O70.9888 (2)0.30660 (15)0.26742 (12)0.0138 (3)
O81.1597 (2)0.18855 (16)0.17599 (13)0.0160 (4)
C10.8456 (3)0.6277 (2)0.35079 (18)0.0107 (4)
C20.7821 (3)0.5280 (2)0.43635 (17)0.0095 (4)
C30.7693 (3)0.5226 (2)0.54446 (18)0.0114 (4)
H3A0.80290.58250.56990.014*
C40.7071 (3)0.4291 (2)0.61469 (18)0.0125 (5)
H4A0.70020.42260.68930.015*
C50.6547 (3)0.3445 (2)0.57476 (17)0.0115 (4)
H5A0.61080.27990.62150.014*
C60.6676 (3)0.3563 (2)0.46554 (17)0.0098 (4)
C70.6003 (3)0.2760 (2)0.41193 (18)0.0106 (4)
C80.5269 (3)0.6347 (2)0.06519 (18)0.0109 (4)
C90.6692 (3)0.5474 (2)0.02072 (18)0.0104 (4)
C100.6882 (3)0.5581 (2)−0.08775 (18)0.0118 (4)
H10A0.60830.6244−0.14410.014*
C110.8295 (3)0.4675 (2)−0.11138 (18)0.0113 (4)
H11A0.84690.4723−0.18500.014*
C120.9442 (3)0.3708 (2)−0.02782 (18)0.0119 (4)
H12A1.03930.3083−0.04320.014*
C130.9168 (3)0.3674 (2)0.07877 (18)0.0101 (4)
C141.0324 (3)0.2783 (2)0.18158 (18)0.0111 (4)
O1W0.3016 (2)0.87914 (15)0.79263 (13)0.0169 (4)
H1WA0.32650.83810.74720.020*
H1WB0.31970.82980.85860.020*
O2W0.5445 (2)0.92612 (16)0.28473 (13)0.0167 (4)
H2WA0.58910.98440.25010.020*
H2WB0.63360.86140.31290.020*
O3W0.9924 (2)0.89746 (17)0.22672 (15)0.0242 (4)
H3WA0.91340.96870.21880.029*
H3WB0.95430.83460.25930.029*
N1S0.3148 (2)0.08444 (18)0.39577 (15)0.0125 (4)
H1NA0.38270.12730.41370.015*
H1NB0.26870.11870.33240.015*
H1NC0.38000.00950.40380.015*
C1S0.1856 (3)0.0767 (2)0.47831 (18)0.0120 (4)
H1SA0.12160.16520.47850.014*
H1SB0.24660.02640.55160.014*
C2S0.0584 (3)0.0125 (2)0.45404 (18)0.0119 (4)
H2SA0.1232−0.07080.44370.014*
H2SB−0.01370.06900.38550.014*
N2S0.3056 (3)0.89178 (19)0.14406 (16)0.0151 (4)
H2NA0.22350.88230.17570.018*
H2NB0.36070.81770.13790.018*
H2NC0.37140.90170.19090.018*
C3S0.2648 (3)0.9975 (2)0.03651 (18)0.0139 (5)
H3SA0.16231.06880.04050.017*
H3SB0.23510.9636−0.01990.017*
C4S0.4156 (3)1.0503 (2)0.00368 (19)0.0146 (5)
H4SA0.43741.09090.05710.017*
H4SB0.38201.1193−0.06810.017*
U11U22U33U12U13U23
Cu10.01106 (15)0.01085 (14)0.00716 (13)−0.00274 (10)0.00140 (10)−0.00287 (10)
N10.0097 (9)0.0090 (9)0.0113 (9)−0.0023 (7)0.0021 (7)−0.0034 (7)
N20.0120 (10)0.0099 (9)0.0085 (9)−0.0045 (8)0.0018 (7)−0.0028 (7)
O10.0172 (9)0.0154 (8)0.0119 (8)−0.0077 (7)0.0050 (6)−0.0056 (7)
O20.0139 (8)0.0107 (8)0.0163 (8)−0.0051 (6)0.0013 (6)−0.0050 (7)
O30.0213 (9)0.0158 (8)0.0099 (8)−0.0087 (7)0.0021 (6)−0.0047 (7)
O40.0144 (8)0.0129 (8)0.0143 (8)−0.0063 (7)0.0013 (6)−0.0022 (7)
O50.0133 (8)0.0150 (8)0.0113 (8)−0.0035 (7)0.0014 (6)−0.0056 (7)
O60.0142 (8)0.0113 (8)0.0141 (8)−0.0027 (7)0.0003 (6)−0.0018 (6)
O70.0157 (9)0.0129 (8)0.0100 (8)−0.0017 (7)−0.0003 (6)−0.0022 (6)
O80.0146 (9)0.0150 (8)0.0145 (8)0.0008 (7)−0.0002 (7)−0.0044 (7)
C10.0063 (10)0.0110 (11)0.0126 (10)−0.0008 (8)−0.0014 (8)−0.0023 (9)
C20.0058 (10)0.0096 (10)0.0117 (10)−0.0017 (8)0.0005 (8)−0.0023 (8)
C30.0101 (11)0.0128 (11)0.0120 (10)−0.0025 (9)0.0004 (8)−0.0059 (9)
C40.0114 (11)0.0166 (12)0.0078 (10)−0.0018 (9)−0.0002 (8)−0.0040 (9)
C50.0112 (11)0.0129 (11)0.0080 (10)−0.0036 (9)0.0004 (8)−0.0004 (9)
C60.0076 (10)0.0084 (10)0.0111 (10)−0.0002 (8)0.0007 (8)−0.0024 (8)
C70.0088 (11)0.0077 (10)0.0138 (11)−0.0004 (8)−0.0007 (8)−0.0036 (9)
C80.0114 (11)0.0105 (11)0.0134 (10)−0.0068 (9)0.0024 (8)−0.0044 (9)
C90.0113 (11)0.0088 (10)0.0122 (10)−0.0055 (9)0.0011 (8)−0.0027 (9)
C100.0106 (11)0.0149 (11)0.0097 (10)−0.0063 (9)−0.0002 (8)−0.0016 (9)
C110.0133 (11)0.0147 (11)0.0087 (10)−0.0079 (9)0.0021 (8)−0.0041 (9)
C120.0106 (11)0.0147 (11)0.0136 (11)−0.0062 (9)0.0023 (9)−0.0068 (9)
C130.0111 (11)0.0093 (10)0.0120 (10)−0.0057 (9)0.0033 (8)−0.0041 (9)
C140.0118 (11)0.0109 (11)0.0108 (10)−0.0049 (9)0.0020 (8)−0.0026 (9)
O1W0.0249 (10)0.0128 (8)0.0112 (8)−0.0028 (7)0.0002 (7)−0.0044 (7)
O2W0.0137 (8)0.0155 (9)0.0175 (8)−0.0026 (7)0.0012 (7)−0.0027 (7)
O3W0.0194 (10)0.0143 (9)0.0338 (11)−0.0049 (7)0.0123 (8)−0.0016 (8)
N1S0.0115 (10)0.0126 (10)0.0122 (9)−0.0017 (8)−0.0018 (7)−0.0042 (8)
C1S0.0128 (11)0.0138 (11)0.0101 (10)−0.0047 (9)0.0025 (8)−0.0044 (9)
C2S0.0113 (11)0.0116 (11)0.0121 (11)−0.0044 (9)0.0003 (9)−0.0022 (9)
N2S0.0150 (10)0.0154 (10)0.0182 (10)−0.0070 (8)0.0073 (8)−0.0079 (8)
C3S0.0135 (11)0.0163 (12)0.0135 (11)−0.0056 (9)0.0025 (9)−0.0060 (9)
C4S0.0154 (12)0.0142 (12)0.0145 (11)−0.0064 (10)0.0036 (9)−0.0036 (9)
Cu1—N21.9185 (18)C11—C121.388 (3)
Cu1—N11.9638 (18)C11—H11A0.9500
Cu1—O72.0557 (16)C12—C131.388 (3)
Cu1—O52.0909 (16)C12—H12A0.9500
Cu1—O12.2824 (17)C13—C141.519 (3)
Cu1—O32.3194 (16)O1W—H1WA0.8500
N1—C61.339 (3)O1W—H1WB0.8500
N1—C21.341 (3)O2W—H2WA0.8500
N2—C91.328 (3)O2W—H2WB0.8500
N2—C131.331 (3)O3W—H3WA0.8500
O1—C11.252 (3)O3W—H3WB0.8499
O2—C11.259 (3)N1S—C1S1.487 (3)
O3—C71.261 (3)N1S—H1NA0.9103
O4—C71.249 (3)N1S—H1NB0.8297
O5—C81.275 (3)N1S—H1NC0.8359
O6—C81.238 (3)C1S—C2S1.514 (3)
O7—C141.272 (3)C1S—H1SA0.9900
O8—C141.240 (3)C1S—H1SB0.9900
C1—C21.524 (3)C2S—C2Si1.520 (4)
C2—C31.389 (3)C2S—H2SA0.9900
C3—C41.383 (3)C2S—H2SB0.9900
C3—H3A0.9500N2S—C3S1.493 (3)
C4—C51.393 (3)N2S—H2NA0.7927
C4—H4A0.9500N2S—H2NB0.8595
C5—C61.386 (3)N2S—H2NC0.8687
C5—H5A0.9500C3S—C4S1.513 (3)
C6—C71.525 (3)C3S—H3SA0.9900
C8—C91.523 (3)C3S—H3SB0.9900
C9—C101.385 (3)C4S—C4Sii1.529 (5)
C10—C111.401 (3)C4S—H4SA0.9900
C10—H10A0.9500C4S—H4SB0.9900
N2—Cu1—N1177.14 (8)C9—C10—H10A121.2
N2—Cu1—O780.03 (7)C11—C10—H10A121.2
N1—Cu1—O799.13 (7)C12—C11—C10120.3 (2)
N2—Cu1—O579.73 (7)C12—C11—H11A119.8
N1—Cu1—O5101.17 (7)C10—C11—H11A119.8
O7—Cu1—O5159.68 (6)C11—C12—C13118.5 (2)
N2—Cu1—O1105.55 (7)C11—C12—H12A120.8
N1—Cu1—O177.25 (7)C13—C12—H12A120.8
O7—Cu1—O196.69 (6)N2—C13—C12120.0 (2)
O5—Cu1—O187.02 (6)N2—C13—C14112.18 (19)
N2—Cu1—O3101.03 (7)C12—C13—C14127.6 (2)
N1—Cu1—O376.20 (7)O8—C14—O7125.7 (2)
O7—Cu1—O389.89 (6)O8—C14—C13119.51 (19)
O5—Cu1—O395.71 (6)O7—C14—C13114.77 (19)
O1—Cu1—O3153.33 (6)H1WA—O1W—H1WB113.4
C6—N1—C2120.69 (19)H2WA—O2W—H2WB102.3
C6—N1—Cu1120.25 (15)H3WA—O3W—H3WB109.4
C2—N1—Cu1119.06 (15)C1S—N1S—H1NA105.8
C9—N2—C13122.70 (19)C1S—N1S—H1NB112.6
C9—N2—Cu1118.88 (15)H1NA—N1S—H1NB113.5
C13—N2—Cu1118.33 (15)C1S—N1S—H1NC108.8
C1—O1—Cu1110.18 (14)H1NA—N1S—H1NC106.0
C7—O3—Cu1111.42 (14)H1NB—N1S—H1NC109.8
C8—O5—Cu1113.58 (14)N1S—C1S—C2S110.98 (18)
C14—O7—Cu1114.42 (14)N1S—C1S—H1SA109.4
O1—C1—O2127.4 (2)C2S—C1S—H1SA109.4
O1—C1—C2116.34 (19)N1S—C1S—H1SB109.4
O2—C1—C2116.26 (19)C2S—C1S—H1SB109.4
N1—C2—C3120.8 (2)H1SA—C1S—H1SB108.0
N1—C2—C1114.97 (19)C1S—C2S—C2Si111.3 (2)
C3—C2—C1124.2 (2)C1S—C2S—H2SA109.4
C4—C3—C2119.2 (2)C2Si—C2S—H2SA109.4
C4—C3—H3A120.4C1S—C2S—H2SB109.4
C2—C3—H3A120.4C2Si—C2S—H2SB109.4
C3—C4—C5119.3 (2)H2SA—C2S—H2SB108.0
C3—C4—H4A120.4C3S—N2S—H2NA114.7
C5—C4—H4A120.4C3S—N2S—H2NB112.1
C6—C5—C4118.8 (2)H2NA—N2S—H2NB106.2
C6—C5—H5A120.6C3S—N2S—H2NC114.7
C4—C5—H5A120.6H2NA—N2S—H2NC103.8
N1—C6—C5121.1 (2)H2NB—N2S—H2NC104.4
N1—C6—C7115.97 (19)N2S—C3S—C4S111.92 (19)
C5—C6—C7122.8 (2)N2S—C3S—H3SA109.2
O4—C7—O3127.0 (2)C4S—C3S—H3SA109.2
O4—C7—C6117.28 (19)N2S—C3S—H3SB109.2
O3—C7—C6115.65 (19)C4S—C3S—H3SB109.2
O6—C8—O5124.9 (2)H3SA—C3S—H3SB107.9
O6—C8—C9119.90 (19)C3S—C4S—C4Sii114.9 (2)
O5—C8—C9115.19 (19)C3S—C4S—H4SA108.5
N2—C9—C10120.8 (2)C4Sii—C4S—H4SA108.5
N2—C9—C8112.45 (19)C3S—C4S—H4SB108.5
C10—C9—C8126.7 (2)C4Sii—C4S—H4SB108.5
C9—C10—C11117.6 (2)H4SA—C4S—H4SB107.5
O7—Cu1—N1—C6−81.46 (17)O2—C1—C2—C3−13.7 (3)
O5—Cu1—N1—C699.36 (17)N1—C2—C3—C40.6 (3)
O1—Cu1—N1—C6−176.32 (17)C1—C2—C3—C4178.9 (2)
O3—Cu1—N1—C66.16 (16)C2—C3—C4—C5−1.6 (3)
O7—Cu1—N1—C298.84 (17)C3—C4—C5—C60.4 (3)
O5—Cu1—N1—C2−80.34 (17)C2—N1—C6—C5−3.0 (3)
O1—Cu1—N1—C23.98 (16)Cu1—N1—C6—C5177.32 (16)
O3—Cu1—N1—C2−173.54 (17)C2—N1—C6—C7174.02 (19)
O7—Cu1—N2—C9−174.36 (18)Cu1—N1—C6—C7−5.7 (3)
O5—Cu1—N2—C93.84 (16)C4—C5—C6—N11.9 (3)
O1—Cu1—N2—C9−80.12 (17)C4—C5—C6—C7−174.9 (2)
O3—Cu1—N2—C997.72 (17)Cu1—O3—C7—O4−176.69 (18)
O7—Cu1—N2—C132.25 (16)Cu1—O3—C7—C65.0 (2)
O5—Cu1—N2—C13−179.55 (18)N1—C6—C7—O4−178.90 (19)
O1—Cu1—N2—C1396.49 (17)C5—C6—C7—O4−1.9 (3)
O3—Cu1—N2—C13−85.67 (17)N1—C6—C7—O3−0.4 (3)
N2—Cu1—O1—C1168.99 (15)C5—C6—C7—O3176.5 (2)
N1—Cu1—O1—C1−11.65 (14)Cu1—O5—C8—O6−178.08 (18)
O7—Cu1—O1—C1−109.54 (15)Cu1—O5—C8—C91.4 (2)
O5—Cu1—O1—C190.51 (15)C13—N2—C9—C10−1.4 (3)
O3—Cu1—O1—C1−6.3 (2)Cu1—N2—C9—C10175.04 (16)
N2—Cu1—O3—C7173.14 (15)C13—N2—C9—C8179.42 (19)
N1—Cu1—O3—C7−6.11 (15)Cu1—N2—C9—C8−4.1 (2)
O7—Cu1—O3—C793.33 (15)O6—C8—C9—N2−178.9 (2)
O5—Cu1—O3—C7−106.24 (15)O5—C8—C9—N21.6 (3)
O1—Cu1—O3—C7−11.5 (2)O6—C8—C9—C102.0 (3)
N2—Cu1—O5—C8−2.76 (15)O5—C8—C9—C10−177.6 (2)
N1—Cu1—O5—C8−179.99 (15)N2—C9—C10—C110.8 (3)
O7—Cu1—O5—C82.3 (3)C8—C9—C10—C11179.8 (2)
O1—Cu1—O5—C8103.63 (15)C9—C10—C11—C120.4 (3)
O3—Cu1—O5—C8−102.98 (15)C10—C11—C12—C13−0.9 (3)
N2—Cu1—O7—C14−4.61 (15)C9—N2—C13—C120.9 (3)
N1—Cu1—O7—C14172.61 (16)Cu1—N2—C13—C12−175.62 (16)
O5—Cu1—O7—C14−9.7 (3)C9—N2—C13—C14176.52 (19)
O1—Cu1—O7—C14−109.29 (15)Cu1—N2—C13—C140.0 (2)
O3—Cu1—O7—C1496.61 (15)C11—C12—C13—N20.3 (3)
Cu1—O1—C1—O2−162.50 (19)C11—C12—C13—C14−174.6 (2)
Cu1—O1—C1—C216.3 (2)Cu1—O7—C14—O8−175.90 (19)
C6—N1—C2—C31.7 (3)Cu1—O7—C14—C135.8 (2)
Cu1—N1—C2—C3−178.56 (16)N2—C13—C14—O8177.6 (2)
C6—N1—C2—C1−176.78 (18)C12—C13—C14—O8−7.2 (4)
Cu1—N1—C2—C12.9 (2)N2—C13—C14—O7−4.0 (3)
O1—C1—C2—N1−14.2 (3)C12—C13—C14—O7171.2 (2)
O2—C1—C2—N1164.77 (19)N1S—C1S—C2S—C2Si172.2 (2)
O1—C1—C2—C3167.4 (2)N2S—C3S—C4S—C4Sii57.8 (3)
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O3iii0.851.912.725 (2)160
O1W—H1WB···O6iv0.851.892.720 (2)167
O2W—H2WA···O1Wv0.851.942.771 (2)165
O2W—H2WB···O20.851.982.828 (2)174
O3W—H3WA···O1Wv0.852.032.874 (3)171
O3W—H3WB···O20.851.972.779 (3)158
N1S—H1NA···O40.911.902.804 (3)171
N1S—H1NB···O7vi0.832.553.112 (3)126
N1S—H1NB···O8vi0.832.042.865 (2)176
N1S—H1NC···O2Wvii0.842.282.895 (3)131
N1S—H1NC···O4viii0.842.282.981 (3)141
N2S—H2NA···O3Wvi0.791.952.730 (3)166
N2S—H2NB···O50.862.313.149 (3)164
N2S—H2NB···O60.862.313.001 (3)138
N2S—H2NC···O2W0.872.002.867 (3)173
C10—H10A···O3ix0.952.583.446 (3)151
C11—H11A···O1x0.952.463.139 (3)128
C3S—H3SA···O8xi0.992.543.178 (3)122
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O1W—H1WA⋯O3i0.851.912.725 (2)160
O1W—H1WB⋯O6ii0.851.892.720 (2)167
O2W—H2WA⋯O1Wiii0.851.942.771 (2)165
O2W—H2WB⋯O20.851.982.828 (2)174
O3W—H3WA⋯O1Wiii0.852.032.874 (3)171
O3W—H3WB⋯O20.851.972.779 (3)158
N1S—H1NA⋯O40.911.902.804 (3)171
N1S—H1NB⋯O7iv0.832.553.112 (3)126
N1S—H1NB⋯O8iv0.832.042.865 (2)176
N1S—H1NC⋯O2Wv0.842.282.895 (3)131
N1S—H1NC⋯O4vi0.842.282.981 (3)141
N2S—H2NA⋯O3Wiv0.791.952.730 (3)166
N2S—H2NB⋯O50.862.313.149 (3)164
N2S—H2NB⋯O60.862.313.001 (3)138
N2S—H2NC⋯O2W0.872.002.867 (3)173
C10—H10A⋯O3vii0.952.583.446 (3)151
C11—H11A⋯O1viii0.952.463.139 (3)128
C3S—H3SA⋯O8ix0.992.543.178 (3)122

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

  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
  2 in total

1.  Acridinium (6-carboxy-pyridine-2-carboxyl-ato)(pyridine-2,6-dicarboxyl-ato)zincate(II) penta-hydrate.

Authors:  Masoumeh Tabatabaee; Hossein Aghabozorg; Jafar Attar Gharamaleki; Mahboubeh A Sharif
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-03-31

2.  Butane-1,4-diammonium bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)cadmate(II) dihydrate.

Authors:  Masoumeh Tabatabaee; Hossein Aghabozorg; Roghaieh Nasrolahzadeh; Leila Roshan; Najmeh Firoozi
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-09-20
  2 in total

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