Literature DB >> 21202756

Poly[[diaqua-μ(4)-pyrazine-2,3-dicarboxyl-ato-κN,O:O:O,O:O-strontium(II)] monohydrate].

Anita Abedi, Maryam Mousavi Mirkolaei, Vahid Amani.   

Abstract

In the title compound, {[Sr(C(6)H(2)N(2)O(4))(H(2)O)(2)]·H(2)O}(n), the n class="Chemical">Sr(II) ions are bridged by the pyrazine-2,3-dicarboxyl-ate ligands with the formation of two-dimensional polymeric layers parallel to the ac plane. Each Sr(II) ion is eight-coordinated by one N and five O atoms from the four ligands and two water mol-ecules. The coordination polyhedron is derived from a penta-gonal bipyramid with an O atom at the apex on one side of the equatorial plane and two O atoms sharing the apical site on the other side. The coordinated and uncoordinated water mol-ecules are involved in O-H⋯O and O-H⋯N hydrogen bonds, which consolidate the crystal structure.

Entities:  

Year:  2008        PMID： 21202756      PMCID： PMC2961772          DOI： 10.1107/S1600536808015316

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


Related literature

For related literature, see: Takusagawa & Shimada (1973 ▶); Richard et al. (1973 ▶); Zou et al. (1999 ▶); Konar et al. (2004 ▶); Li et al. (2003 ▶); Xu et al. (2008 ▶); Ma et al. (2006 ▶); Ptasiewicz-Bak & Leciejewicz (1997 ▶); Starosta & Leciejewicz (2005 ▶); Tombul et al. (2006 ▶).

Experimental

Crystal data

[Sr(C6H2N2O4)(H2O)2]·H2O M = 307.76 Monoclinic, a = 10.4931 (7) Å b = 6.9839 (4) Å c = 13.5208 (8) Å β = 94.2670 (10)° V = 988.10 (10) Å3 Z = 4 Mo Kα radiation μ = 5.48 mm−1 T = 120 (2) K 0.28 × 0.25 × 0.10 mm

Data collection

Bruker SMART 1000 CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1998 ▶) T min = 0.240, T max = 0.568 8338 measured reflections 1934 independent reflections 1595 reflections with I > 2σ(I) R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.024 wR(F 2) = 0.054 S = 1.00 1934 reflections 145 parameters H-atom parameters constrained Δρmax = 0.92 e Å−3 Δρmin = −0.45 e Å−3 Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT-Plus (Bruker, 1998 ▶); data reduction: SAINT-Plus; 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/S1600536808015316/cv2408sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808015316/cv2408Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Sr(C6H2N2O4)(H2O)2]·H2OF000 = 608
Mr = 307.76Dx = 2.069 Mg m−3
Monoclinic, P21/nMo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 156 reflections
a = 10.4931 (7) Åθ = 3–26º
b = 6.9839 (4) ŵ = 5.48 mm−1
c = 13.5208 (8) ÅT = 120 (2) K
β = 94.2670 (10)ºPlate, colorless
V = 988.10 (10) Å30.28 × 0.25 × 0.10 mm
Z = 4
Bruker SMART 1000 CCD area-detector diffractometer1934 independent reflections
Radiation source: fine-focus sealed tube1595 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.040
T = 120(2) Kθmax = 26.0º
φ and ω scansθmin = 2.4º
Absorption correction: multi-scan(SADABS; Bruker, 1998)h = −12→12
Tmin = 0.240, Tmax = 0.568k = −8→8
8338 measured reflectionsl = −16→16
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.024H-atom parameters constrained
wR(F2) = 0.054  w = 1/[σ2(Fo2) + (0.026P)2] where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.002
1934 reflectionsΔρmax = 0.92 e Å−3
145 parametersΔρmin = −0.45 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
Sr1−0.44206 (2)0.17756 (3)0.375530 (17)0.01058 (9)
N1−0.4291 (2)0.1488 (3)0.17632 (16)0.0137 (5)
N2−0.3958 (2)0.2550 (3)−0.01781 (16)0.0138 (5)
O1−0.14140 (18)0.1344 (3)−0.07125 (13)0.0154 (4)
O2−0.09707 (18)0.3655 (3)0.03862 (13)0.0148 (4)
O3−0.21964 (18)0.1162 (3)0.30617 (13)0.0164 (4)
O4−0.10633 (16)0.0171 (3)0.18088 (13)0.0131 (4)
C1−0.3115 (2)0.1518 (4)0.14221 (19)0.0114 (6)
C2−0.2956 (3)0.2059 (4)0.04464 (19)0.0117 (6)
C3−0.5114 (3)0.2480 (4)0.0166 (2)0.0156 (6)
H3A−0.58410.2794−0.02640.019*
C4−0.5277 (3)0.1963 (4)0.11335 (19)0.0150 (6)
H4A−0.61150.19450.13560.018*
C5−0.2037 (3)0.0901 (4)0.21630 (19)0.0123 (6)
C6−0.1670 (3)0.2340 (4)0.00239 (19)0.0114 (6)
O1W−0.64324 (17)−0.0101 (3)0.30768 (13)0.0161 (4)
H1W1−0.6382−0.11060.27270.019*
H2W1−0.71740.03550.29320.019*
O2W−0.31193 (17)0.2633 (3)0.53262 (13)0.0150 (4)
H1W2−0.32200.38020.54780.018*
H2W2−0.32460.18530.57910.018*
O3W0.11689 (17)0.1471 (3)0.28299 (13)0.0161 (4)
H1W30.04440.12030.25400.019*
H2W30.10110.17870.34150.019*
U11U22U33U12U13U23
Sr10.00953 (13)0.01224 (14)0.01019 (13)0.00004 (11)0.00220 (9)0.00048 (11)
N10.0110 (12)0.0183 (13)0.0119 (11)0.0000 (10)0.0026 (9)−0.0003 (10)
N20.0112 (12)0.0163 (12)0.0140 (11)0.0013 (9)0.0021 (9)0.0000 (10)
O10.0168 (10)0.0174 (10)0.0125 (9)−0.0015 (8)0.0050 (8)−0.0024 (8)
O20.0123 (10)0.0160 (11)0.0163 (10)−0.0026 (8)0.0029 (8)−0.0017 (8)
O30.0142 (10)0.0245 (11)0.0106 (9)0.0028 (8)0.0022 (8)−0.0006 (8)
O40.0084 (9)0.0159 (10)0.0154 (9)0.0020 (8)0.0033 (8)−0.0022 (8)
C10.0086 (13)0.0133 (14)0.0124 (13)−0.0008 (11)0.0016 (10)−0.0041 (11)
C20.0137 (14)0.0095 (13)0.0123 (13)−0.0030 (11)0.0024 (11)−0.0016 (11)
C30.0119 (15)0.0185 (14)0.0161 (14)0.0013 (11)−0.0009 (11)−0.0008 (12)
C40.0096 (14)0.0195 (15)0.0157 (14)−0.0006 (11)0.0005 (11)−0.0008 (12)
C50.0126 (14)0.0099 (13)0.0144 (14)−0.0027 (11)0.0017 (11)0.0027 (11)
C60.0115 (14)0.0108 (13)0.0118 (13)0.0017 (11)−0.0001 (11)0.0027 (11)
O1W0.0123 (10)0.0176 (10)0.0184 (10)0.0009 (8)0.0016 (8)−0.0007 (8)
O2W0.0161 (10)0.0145 (10)0.0142 (10)−0.0007 (8)0.0010 (8)0.0013 (8)
O3W0.0112 (10)0.0257 (11)0.0113 (9)−0.0009 (8)0.0012 (8)−0.0013 (8)
Sr1—O2i2.4887 (18)O2—Sr1ii2.4887 (18)
Sr1—O2W2.5106 (18)O2—Sr1v2.8517 (18)
Sr1—O4ii2.5533 (18)O3—C51.252 (3)
Sr1—O1W2.5937 (19)O4—C51.267 (3)
Sr1—O32.6145 (18)O4—Sr1i2.5533 (18)
Sr1—O1iii2.6155 (18)C1—C21.394 (4)
Sr1—N12.714 (2)C1—C51.517 (4)
Sr1—O2iii2.8517 (18)C2—C61.516 (4)
Sr1—C6iii3.082 (3)C3—C41.381 (4)
Sr1—Sr1iv4.4235 (5)C3—H3A0.9500
Sr1—H1W22.9292C4—H4A0.9500
Sr1—H2W22.9320C6—Sr1v3.082 (3)
N1—C41.332 (3)O1W—H1W10.8500
N1—C11.349 (3)O1W—H2W10.8500
N2—C31.331 (3)O2W—H1W20.8500
N2—C21.343 (3)O2W—H2W20.8500
O1—C61.260 (3)O3W—H1W30.8501
O1—Sr1v2.6155 (18)O3W—H2W30.8499
O2—C61.252 (3)
O2i—Sr1—O2W75.75 (6)O2iii—Sr1—H1W270.9
O2i—Sr1—O4ii157.35 (6)C6iii—Sr1—H1W276.3
O2W—Sr1—O4ii85.61 (6)Sr1iv—Sr1—H1W278.0
O2i—Sr1—O1W79.88 (6)O2i—Sr1—H2W262.3
O2W—Sr1—O1W142.83 (6)O2W—Sr1—H2W215.6
O4ii—Sr1—O1W122.57 (6)O4ii—Sr1—H2W2100.6
O2i—Sr1—O384.44 (6)O1W—Sr1—H2W2128.0
O2W—Sr1—O384.19 (6)O3—Sr1—H2W290.9
O4ii—Sr1—O380.93 (6)O1iii—Sr1—H2W291.2
O1W—Sr1—O3121.00 (6)N1—Sr1—H2W2152.2
O2i—Sr1—O1iii114.76 (6)O2iii—Sr1—H2W260.0
O2W—Sr1—O1iii92.48 (6)C6iii—Sr1—H2W276.1
O4ii—Sr1—O1iii78.28 (6)Sr1iv—Sr1—H2W254.3
O1W—Sr1—O1iii72.81 (6)H1W2—Sr1—H2W228.2
O3—Sr1—O1iii159.14 (6)C4—N1—C1117.7 (2)
O2i—Sr1—N1112.29 (6)C4—N1—Sr1121.46 (17)
O2W—Sr1—N1142.46 (6)C1—N1—Sr1116.91 (16)
O4ii—Sr1—N175.33 (6)C3—N2—C2117.5 (2)
O1W—Sr1—N173.21 (6)C6—O1—Sr1v99.33 (16)
O3—Sr1—N161.32 (6)C6—O2—Sr1ii153.65 (17)
O1iii—Sr1—N1114.22 (6)C6—O2—Sr1v88.36 (15)
O2i—Sr1—O2iii68.33 (6)Sr1ii—O2—Sr1v111.67 (6)
O2W—Sr1—O2iii71.13 (6)C5—O3—Sr1124.02 (17)
O4ii—Sr1—O2iii117.81 (5)C5—O4—Sr1i132.10 (16)
O1W—Sr1—O2iii73.99 (5)N1—C1—C2120.3 (2)
O3—Sr1—O2iii146.69 (6)N1—C1—C5115.2 (2)
O1iii—Sr1—O2iii47.66 (5)C2—C1—C5124.4 (2)
N1—Sr1—O2iii146.41 (6)N2—C2—C1121.3 (2)
O2i—Sr1—C6iii91.29 (7)N2—C2—C6114.0 (2)
O2W—Sr1—C6iii82.66 (6)C1—C2—C6124.4 (2)
O4ii—Sr1—C6iii99.08 (6)N2—C3—C4121.4 (3)
O1W—Sr1—C6iii70.19 (6)N2—C3—H3A119.3
O3—Sr1—C6iii166.80 (6)C4—C3—H3A119.3
O1iii—Sr1—C6iii23.79 (6)N1—C4—C3121.7 (3)
N1—Sr1—C6iii131.61 (7)N1—C4—H4A119.1
O2iii—Sr1—C6iii23.97 (6)C3—C4—H4A119.1
O2i—Sr1—Sr1iv36.81 (4)O3—C5—O4126.5 (2)
O2W—Sr1—Sr1iv69.70 (4)O3—C5—C1116.9 (2)
O4ii—Sr1—Sr1iv145.08 (4)O4—C5—C1116.6 (2)
O1W—Sr1—Sr1iv73.93 (4)O2—C6—O1124.1 (2)
O3—Sr1—Sr1iv118.96 (4)O2—C6—C2117.4 (2)
O1iii—Sr1—Sr1iv78.55 (4)O1—C6—C2118.3 (2)
N1—Sr1—Sr1iv138.62 (5)O2—C6—Sr1v67.67 (14)
O2iii—Sr1—Sr1iv31.52 (4)O1—C6—Sr1v56.88 (13)
C6iii—Sr1—Sr1iv54.80 (5)C2—C6—Sr1v167.25 (17)
O2i—Sr1—H1W290.3Sr1—O1W—H1W1122.1
O2W—Sr1—H1W215.7Sr1—O1W—H2W1126.8
O4ii—Sr1—H1W272.9H1W1—O1W—H2W1105.9
O1W—Sr1—H1W2144.7Sr1—O2W—H1W2111.4
O3—Sr1—H1W291.3Sr1—O2W—H2W2111.6
O1iii—Sr1—H1W281.0H1W2—O2W—H2W2114.0
N1—Sr1—H1W2140.8H1W3—O3W—H2W3104.9
O2i—Sr1—N1—C4121.4 (2)C3—N2—C2—C1−0.7 (4)
O2W—Sr1—N1—C4−143.01 (19)C3—N2—C2—C6−175.0 (2)
O4ii—Sr1—N1—C4−81.1 (2)N1—C1—C2—N2−0.4 (4)
O1W—Sr1—N1—C450.2 (2)C5—C1—C2—N2178.5 (2)
O3—Sr1—N1—C4−168.7 (2)N1—C1—C2—C6173.3 (2)
O1iii—Sr1—N1—C4−11.5 (2)C5—C1—C2—C6−7.8 (4)
O2iii—Sr1—N1—C437.4 (3)C2—N2—C3—C41.3 (4)
C6iii—Sr1—N1—C48.1 (2)C1—N1—C4—C3−0.3 (4)
Sr1iv—Sr1—N1—C489.0 (2)Sr1—N1—C4—C3156.5 (2)
O2i—Sr1—N1—C1−81.51 (18)N2—C3—C4—N1−0.8 (4)
O2W—Sr1—N1—C114.0 (2)Sr1—O3—C5—O4−162.37 (19)
O4ii—Sr1—N1—C175.96 (18)Sr1—O3—C5—C117.6 (3)
O1W—Sr1—N1—C1−152.72 (19)Sr1i—O4—C5—O396.7 (3)
O3—Sr1—N1—C1−11.61 (17)Sr1i—O4—C5—C1−83.2 (3)
O1iii—Sr1—N1—C1145.59 (17)N1—C1—C5—O3−27.8 (3)
O2iii—Sr1—N1—C1−165.53 (15)C2—C1—C5—O3153.3 (3)
C6iii—Sr1—N1—C1165.13 (16)N1—C1—C5—O4152.2 (2)
Sr1iv—Sr1—N1—C1−113.97 (17)C2—C1—C5—O4−26.8 (4)
O2i—Sr1—O3—C5115.1 (2)Sr1ii—O2—C6—O1148.1 (3)
O2W—Sr1—O3—C5−168.7 (2)Sr1v—O2—C6—O17.3 (3)
O4ii—Sr1—O3—C5−82.2 (2)Sr1ii—O2—C6—C2−26.3 (5)
O1W—Sr1—O3—C540.4 (2)Sr1v—O2—C6—C2−167.1 (2)
O1iii—Sr1—O3—C5−87.1 (3)Sr1ii—O2—C6—Sr1v140.8 (4)
N1—Sr1—O3—C5−4.08 (19)Sr1v—O1—C6—O2−8.1 (3)
O2iii—Sr1—O3—C5149.62 (18)Sr1v—O1—C6—C2166.25 (19)
C6iii—Sr1—O3—C5−173.4 (3)N2—C2—C6—O2110.2 (3)
Sr1iv—Sr1—O3—C5128.36 (19)C1—C2—C6—O2−63.9 (4)
C4—N1—C1—C20.9 (4)N2—C2—C6—O1−64.5 (3)
Sr1—N1—C1—C2−157.03 (19)C1—C2—C6—O1121.4 (3)
C4—N1—C1—C5−178.1 (2)N2—C2—C6—Sr1v−0.2 (9)
Sr1—N1—C1—C524.0 (3)C1—C2—C6—Sr1v−174.3 (7)
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O3Wi0.851.872.713 (3)170
O1W—H2W1···O3Wvi0.851.902.744 (3)171
O2W—H1W2···O1ii0.851.852.696 (3)174
O2W—H2W2···O1Wiv0.852.012.857 (3)178
O3W—H1W3···O40.851.942.781 (3)170
O3W—H2W3···N2vii0.851.962.792 (3)168
Table 1

Selected bond lengths (Å)

Sr1—O2i2.4887 (18)
Sr1—O2W2.5106 (18)
Sr1—O4ii2.5533 (18)
Sr1—O1W2.5937 (19)
Sr1—O32.6145 (18)
Sr1—O1iii2.6155 (18)
Sr1—N12.714 (2)
Sr1—O2iii2.8517 (18)

Symmetry codes: (i) ; (ii) ; (iii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O1W—H1W1⋯O3Wi0.851.872.713 (3)170
O1W—H2W1⋯O3Wiv0.851.902.744 (3)171
O2W—H1W2⋯O1ii0.851.852.696 (3)174
O2W—H2W2⋯O1Wv0.852.012.857 (3)178
O3W—H1W3⋯O40.851.942.781 (3)170
O3W—H2W3⋯N2vi0.851.962.792 (3)168

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

  2 in total

1.  A short history of SHELX.

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

2.  catena-Poly[[[diaqua-iron(II)]-μ-pyrazine-2,3-dicarboxyl-ato] dihydrate].

Authors:  Haiyun Xu; Huailing Ma; Maotian Xu; Wenxian Zhao; Baoguo Guo
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2007-12-06
  2 in total

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