Literature DB >> 21581121

catena-Poly[[aqua-(2,2'-bipyridine-κN,N')copper(II)]-μ-5-nitro-isophthalato-κO,O:O].

Lujiang Hao, Xia Liu.   

Abstract

In the asymmetric unit of the title compound, [Cu(C(8)H(3)NO(6))(C(10)H(8)N(2))(H(2)O)](n), there are two symmetry-independent one-dimensional coordination polymers related by a non-crystallographic inversion center. Within the polymers, the Cu(II )atoms, coordinated by the water mol-ecule and the chelating 2,2'-bipyridine ligands, are bridged by 5-nitro-benzene-1,3-dicarboxyl-ate dianions which act as tridentate ligands; the carboxyl-ate groups exhibit monodentate and symmetric bidentate coordination modes. The Cu(II) atoms show a strongly distorted octa-hedral coordination geometry. In the crystal structure, the two symmetry-independent coordination polymers form another one-dimensional polymeric structure via O-H⋯O hydrogen bonds between coordinated water mol-ecules and carboxyl-ate groups.

Entities:  

Year:  2008        PMID： 21581121      PMCID： PMC2959803          DOI： 10.1107/S1600536808035150

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


Related literature

For the uses of carboxylic acids in materials science, see: Church & Halvorson (1959 ▶), and in biological systems, see: Okabe & Oya (2000 ▶); Kim et al. (2001 ▶).

Experimental

Crystal data

[Cu(C8H3NO6)(C10H8N2)(H2O)] M = 446.85 Monoclinic, a = 10.1326 (10) Å b = 23.263 (3) Å c = 15.6087 (15) Å β = 97.28 (2)° V = 3649.6 (7) Å3 Z = 8 Mo Kα radiation μ = 1.25 mm−1 T = 293 (2) K 0.12 × 0.10 × 0.08 mm

Data collection

Bruker APEXII CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.865, T max = 0.907 18862 measured reflections 6694 independent reflections 5089 reflections with I > 2σ(I) R int = 0.025

Refinement

R[F 2 > 2σ(F 2)] = 0.042 wR(F 2) = 0.123 S = 1.00 6694 reflections 535 parameters 6 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.83 e Å−3 Δρmin = −0.40 e Å−3 Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808035150/gk2170sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808035150/gk2170Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Cu(C8H3NO6)(C10H8N2)(H2O)]F000 = 1816
Mr = 446.85Dx = 1.627 Mg m−3
Monoclinic, P21/nMo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6694 reflections
a = 10.1326 (10) Åθ = 1.8–25.5º
b = 23.263 (3) ŵ = 1.25 mm−1
c = 15.6087 (15) ÅT = 293 (2) K
β = 97.28 (2)ºBlock, blue
V = 3649.6 (7) Å30.12 × 0.10 × 0.08 mm
Z = 8
Bruker APEXII CCD area-detector diffractometer6694 independent reflections
Radiation source: fine-focus sealed tube5089 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.025
T = 293(2) Kθmax = 25.5º
φ and ω scansθmin = 1.8º
Absorption correction: multi-scan(SADABS; Bruker, 2001)h = −12→10
Tmin = 0.865, Tmax = 0.907k = −28→22
18862 measured reflectionsl = −18→18
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.042H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.124  w = 1/[σ2(Fo2) + (0.075P)2 + 2.4671P] where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.003
6694 reflectionsΔρmax = 0.83 e Å−3
535 parametersΔρmin = −0.40 e Å−3
6 restraintsExtinction correction: none
Primary atom site location: structure-invariant direct methods
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
Cu11.16168 (4)0.154431 (15)0.85573 (3)0.02711 (13)
Cu20.12372 (4)0.354405 (16)0.93350 (3)0.03053 (13)
C11.1959 (4)0.07213 (16)1.0079 (2)0.0457 (9)
H11.21450.10481.04160.055*
C21.2039 (5)0.0193 (2)1.0471 (3)0.0635 (13)
H21.22680.01611.10650.076*
C31.1773 (5)−0.02890 (18)0.9970 (3)0.0634 (13)
H31.1810−0.06511.02240.076*
C41.1452 (4)−0.02334 (16)0.9089 (3)0.0481 (10)
H41.1282−0.05560.87410.058*
C51.1388 (3)0.03117 (13)0.8732 (2)0.0291 (7)
C61.1072 (3)0.04138 (13)0.7785 (2)0.0266 (7)
C71.0796 (3)−0.00183 (15)0.7180 (2)0.0376 (8)
H71.0788−0.04010.73540.045*
C81.0527 (4)0.01249 (16)0.6306 (2)0.0408 (9)
H81.0328−0.01600.58910.049*
C91.0562 (4)0.06932 (16)0.6068 (2)0.0415 (9)
H91.03830.08000.54910.050*
C101.0866 (3)0.11017 (14)0.6700 (2)0.0337 (8)
H101.08890.14860.65360.040*
C110.3761 (3)0.19406 (14)0.8105 (2)0.0284 (7)
C120.8756 (3)0.17568 (14)0.8380 (2)0.0286 (7)
C130.7500 (3)0.20954 (13)0.80617 (19)0.0232 (6)
C140.6258 (3)0.18759 (13)0.8202 (2)0.0252 (6)
H140.62130.15260.84840.030*
C150.5081 (3)0.21767 (13)0.79223 (19)0.0228 (6)
C160.5143 (3)0.27058 (14)0.7520 (2)0.0287 (7)
H160.43750.29120.73320.034*
C170.6391 (3)0.29176 (14)0.7409 (2)0.0300 (7)
C180.7573 (3)0.26273 (13)0.7665 (2)0.0268 (7)
H180.83880.27840.75740.032*
C190.0858 (4)0.43908 (16)0.7844 (3)0.0419 (9)
H190.07170.40660.74970.050*
C200.0710 (4)0.49282 (18)0.7464 (3)0.0506 (10)
H200.04930.49650.68690.061*
C210.0891 (4)0.54045 (17)0.7982 (3)0.0530 (11)
H210.08010.57700.77410.064*
C220.1206 (3)0.53393 (15)0.8859 (3)0.0437 (9)
H220.13120.56600.92170.052*
C230.1365 (3)0.47885 (13)0.9207 (2)0.0331 (8)
C240.1701 (3)0.46692 (14)1.0141 (2)0.0312 (7)
C250.1994 (4)0.50930 (15)1.0773 (3)0.0450 (10)
H250.19760.54801.06200.054*
C260.2313 (4)0.49311 (18)1.1632 (3)0.0505 (10)
H260.25020.52091.20590.061*
C270.2346 (4)0.43618 (19)1.1844 (3)0.0502 (10)
H270.25730.42451.24140.060*
C280.2036 (4)0.39641 (17)1.1200 (2)0.0423 (9)
H280.20480.35771.13480.051*
C290.4118 (3)0.33262 (14)0.9445 (2)0.0276 (7)
C300.5355 (3)0.29913 (13)0.9800 (2)0.0245 (7)
C310.6609 (3)0.31950 (13)0.9659 (2)0.0247 (6)
H310.66680.35290.93390.030*
C320.7773 (3)0.29078 (12)0.9988 (2)0.0230 (6)
C330.7701 (3)0.24090 (13)1.0462 (2)0.0281 (7)
H330.84660.22131.06870.034*
C340.6445 (3)0.22111 (13)1.0589 (2)0.0274 (7)
C350.5281 (3)0.24928 (14)1.0278 (2)0.0273 (7)
H350.44610.23501.03870.033*
C360.9110 (3)0.31370 (13)0.9804 (2)0.0265 (7)
N11.1618 (3)0.07821 (11)0.92194 (18)0.0308 (6)
N21.1133 (2)0.09711 (10)0.75448 (17)0.0256 (6)
N30.1197 (3)0.43222 (12)0.86995 (18)0.0310 (6)
N40.1716 (3)0.41090 (11)1.03653 (19)0.0315 (6)
N50.6350 (3)0.16771 (13)1.1080 (2)0.0421 (8)
N60.6481 (4)0.34942 (14)0.7038 (2)0.0526 (9)
O10.0918 (2)0.30549 (9)0.81941 (17)0.0320 (5)
O20.3006 (2)0.31188 (9)0.96166 (16)0.0358 (6)
O30.4241 (3)0.37683 (12)0.90419 (19)0.0532 (7)
O40.9139 (2)0.35925 (10)0.93797 (18)0.0392 (6)
O51.0167 (2)0.28721 (10)1.00723 (16)0.0360 (6)
O60.5265 (3)0.14511 (15)1.1064 (3)0.0852 (13)
O70.7369 (3)0.14842 (12)1.1487 (2)0.0579 (8)
O80.5457 (3)0.37104 (19)0.6687 (4)0.128 (2)
O90.7554 (3)0.37294 (13)0.7091 (2)0.0734 (10)
O100.9862 (2)0.19817 (9)0.82626 (16)0.0328 (5)
O110.8637 (3)0.12791 (13)0.8686 (2)0.0653 (9)
O121.1948 (2)0.20384 (9)0.97015 (16)0.0319 (5)
O130.2693 (2)0.22031 (10)0.78406 (16)0.0369 (6)
O140.3736 (2)0.14837 (10)0.85273 (17)0.0390 (6)
H1W1.245 (4)0.2303 (13)0.960 (3)0.080*
H2W1.132 (3)0.2151 (17)0.994 (3)0.080*
H3W0.157 (3)0.2969 (18)0.795 (3)0.080*
H4W0.042 (4)0.2781 (13)0.824 (3)0.080*
U11U22U33U12U13U23
Cu10.0215 (2)0.0234 (2)0.0363 (2)0.00148 (15)0.00314 (16)0.00163 (15)
Cu20.0210 (2)0.0245 (2)0.0466 (3)0.00113 (15)0.00654 (18)0.00113 (16)
C10.065 (3)0.041 (2)0.031 (2)0.0004 (19)0.0076 (18)0.0047 (16)
C20.096 (4)0.060 (3)0.033 (2)0.006 (3)0.007 (2)0.014 (2)
C30.092 (4)0.040 (2)0.059 (3)0.004 (2)0.012 (3)0.031 (2)
C40.063 (3)0.0273 (18)0.053 (3)−0.0023 (17)0.005 (2)0.0101 (16)
C50.0230 (16)0.0246 (16)0.0396 (19)−0.0009 (12)0.0039 (14)0.0044 (13)
C60.0201 (15)0.0235 (15)0.0361 (18)−0.0006 (12)0.0037 (13)0.0017 (13)
C70.0313 (18)0.0270 (17)0.054 (2)−0.0024 (14)0.0052 (16)−0.0048 (16)
C80.036 (2)0.043 (2)0.042 (2)−0.0019 (16)0.0012 (16)−0.0122 (16)
C90.041 (2)0.048 (2)0.034 (2)0.0023 (17)−0.0006 (16)−0.0037 (16)
C100.0362 (19)0.0319 (17)0.0323 (19)0.0054 (14)0.0015 (15)0.0049 (14)
C110.0197 (16)0.0332 (17)0.0332 (18)−0.0034 (13)0.0071 (13)−0.0116 (14)
C120.0172 (16)0.0347 (18)0.0332 (18)0.0028 (13)0.0008 (13)0.0056 (14)
C130.0147 (14)0.0287 (16)0.0257 (16)0.0017 (12)0.0008 (12)0.0000 (12)
C140.0219 (16)0.0261 (15)0.0283 (16)−0.0010 (12)0.0054 (13)−0.0006 (13)
C150.0156 (14)0.0280 (15)0.0252 (16)−0.0013 (12)0.0041 (12)−0.0061 (12)
C160.0173 (15)0.0372 (18)0.0314 (18)0.0093 (13)0.0027 (13)0.0019 (14)
C170.0269 (17)0.0298 (16)0.0343 (18)0.0035 (13)0.0078 (14)0.0110 (13)
C180.0156 (14)0.0337 (17)0.0314 (18)−0.0016 (12)0.0039 (12)0.0049 (13)
C190.040 (2)0.040 (2)0.049 (2)0.0029 (16)0.0137 (17)0.0071 (17)
C200.043 (2)0.058 (3)0.052 (2)0.0069 (19)0.0135 (19)0.024 (2)
C210.040 (2)0.034 (2)0.088 (3)0.0026 (17)0.021 (2)0.027 (2)
C220.031 (2)0.0237 (17)0.078 (3)0.0018 (14)0.0160 (19)0.0050 (18)
C230.0160 (15)0.0232 (16)0.062 (2)0.0000 (12)0.0137 (15)0.0010 (15)
C240.0149 (15)0.0292 (17)0.051 (2)−0.0005 (12)0.0090 (14)−0.0043 (15)
C250.032 (2)0.0279 (18)0.077 (3)−0.0019 (15)0.0121 (19)−0.0106 (18)
C260.034 (2)0.059 (3)0.058 (3)−0.0019 (18)0.0037 (19)−0.021 (2)
C270.039 (2)0.064 (3)0.048 (2)0.0050 (19)0.0075 (18)−0.006 (2)
C280.037 (2)0.043 (2)0.047 (2)0.0056 (17)0.0058 (17)−0.0007 (17)
C290.0166 (15)0.0327 (17)0.0326 (18)0.0031 (13)−0.0002 (13)−0.0046 (14)
C300.0155 (15)0.0300 (16)0.0279 (17)0.0005 (12)0.0024 (12)−0.0048 (12)
C310.0192 (15)0.0241 (15)0.0312 (17)−0.0012 (12)0.0053 (12)−0.0004 (12)
C320.0156 (15)0.0266 (15)0.0276 (16)−0.0004 (11)0.0059 (12)−0.0043 (12)
C330.0187 (15)0.0345 (17)0.0305 (18)0.0020 (13)0.0017 (13)0.0005 (13)
C340.0216 (16)0.0316 (16)0.0288 (17)−0.0020 (13)0.0027 (13)0.0043 (13)
C350.0175 (15)0.0342 (17)0.0307 (18)−0.0059 (13)0.0050 (13)0.0015 (13)
C360.0140 (15)0.0294 (16)0.0370 (18)0.0009 (12)0.0073 (13)−0.0085 (14)
N10.0305 (15)0.0280 (14)0.0347 (16)−0.0011 (11)0.0068 (12)0.0048 (11)
N20.0213 (13)0.0233 (13)0.0320 (15)0.0026 (10)0.0030 (11)−0.0005 (11)
N30.0216 (14)0.0277 (14)0.0446 (18)0.0022 (11)0.0075 (12)0.0052 (12)
N40.0239 (14)0.0268 (14)0.0445 (18)0.0028 (11)0.0071 (12)−0.0015 (12)
N50.0325 (17)0.0448 (18)0.0488 (19)−0.0039 (14)0.0042 (14)0.0181 (14)
N60.044 (2)0.049 (2)0.068 (2)0.0143 (16)0.0185 (17)0.0321 (17)
O10.0243 (12)0.0261 (12)0.0455 (14)0.0024 (9)0.0044 (10)−0.0001 (10)
O20.0148 (11)0.0301 (12)0.0621 (16)0.0023 (9)0.0033 (10)−0.0029 (11)
O30.0327 (14)0.0511 (17)0.075 (2)0.0086 (12)0.0035 (13)0.0290 (15)
O40.0241 (12)0.0291 (12)0.0669 (17)−0.0021 (9)0.0153 (12)0.0085 (11)
O50.0157 (11)0.0366 (12)0.0564 (16)0.0029 (9)0.0072 (10)−0.0003 (11)
O60.0464 (19)0.086 (2)0.116 (3)−0.0290 (17)−0.0150 (19)0.065 (2)
O70.0401 (16)0.0511 (17)0.083 (2)0.0105 (13)0.0080 (15)0.0336 (15)
O80.046 (2)0.117 (3)0.226 (5)0.037 (2)0.036 (3)0.131 (4)
O90.061 (2)0.0534 (18)0.102 (3)−0.0163 (16)−0.0027 (19)0.0388 (18)
O100.0121 (10)0.0274 (11)0.0583 (15)0.0017 (8)0.0015 (10)−0.0021 (10)
O110.0313 (15)0.0648 (19)0.101 (2)0.0135 (13)0.0130 (15)0.0564 (18)
O120.0267 (12)0.0261 (11)0.0415 (14)0.0039 (9)−0.0003 (10)−0.0027 (10)
O130.0157 (11)0.0404 (13)0.0550 (16)0.0031 (10)0.0066 (10)−0.0012 (11)
O140.0223 (12)0.0378 (14)0.0583 (16)−0.0027 (10)0.0103 (11)0.0048 (11)
Cu1—O102.049 (2)C19—N31.345 (5)
Cu1—N12.052 (3)C19—C201.384 (5)
Cu1—N22.078 (3)C19—H190.9300
Cu1—O122.115 (2)C20—C211.371 (6)
Cu1—O14i2.158 (2)C20—H200.9300
Cu1—O13i2.258 (2)C21—C221.374 (6)
Cu2—O22.046 (2)C21—H210.9300
Cu2—N32.062 (3)C22—C231.393 (5)
Cu2—N42.086 (3)C22—H220.9300
Cu2—O12.104 (2)C23—N31.341 (4)
Cu2—O4ii2.139 (2)C23—C241.481 (5)
Cu2—O5ii2.294 (2)C24—N41.349 (4)
C1—N11.350 (5)C24—C251.400 (5)
C1—C21.372 (6)C25—C261.391 (6)
C1—H10.9300C25—H250.9300
C2—C31.373 (6)C26—C271.364 (6)
C2—H20.9300C26—H260.9300
C3—C41.379 (6)C27—C281.373 (6)
C3—H30.9300C27—H270.9300
C4—C51.383 (5)C28—N41.346 (5)
C4—H40.9300C28—H280.9300
C5—N11.337 (4)C29—O31.220 (4)
C5—C61.491 (5)C29—O21.284 (4)
C6—N21.353 (4)C29—C301.520 (4)
C6—C71.383 (5)C30—C351.386 (4)
C7—C81.398 (5)C30—C311.400 (4)
C7—H70.9300C31—C321.395 (4)
C8—C91.375 (5)C31—H310.9300
C8—H80.9300C32—C331.382 (4)
C9—C101.375 (5)C32—C361.518 (4)
C9—H90.9300C33—C341.391 (4)
C10—N21.347 (4)C33—H330.9300
C10—H100.9300C34—C351.383 (4)
C11—O141.253 (4)C34—N51.470 (4)
C11—O131.265 (4)C35—H350.9300
C11—C151.506 (4)C36—O41.252 (4)
C12—O111.222 (4)C36—O51.260 (4)
C12—O101.271 (4)N5—O61.216 (4)
C12—C131.525 (4)N5—O71.226 (4)
C13—C181.390 (4)N6—O91.211 (4)
C13—C141.401 (4)N6—O81.218 (4)
C14—C151.404 (4)O1—H3W0.83 (3)
C14—H140.9300O1—H4W0.82 (3)
C15—C161.387 (4)O4—Cu2i2.139 (2)
C16—C171.388 (5)O5—Cu2i2.294 (2)
C16—H160.9300O12—H1W0.82 (4)
C17—C181.389 (4)O12—H2W0.82 (4)
C17—N61.468 (4)O13—Cu1ii2.258 (2)
C18—H180.9300O14—Cu1ii2.158 (2)
O10—Cu1—N1119.16 (10)N3—C19—C20122.2 (4)
O10—Cu1—N291.92 (10)N3—C19—H19118.9
N1—Cu1—N279.26 (10)C20—C19—H19118.9
O10—Cu1—O1287.71 (9)C21—C20—C19118.5 (4)
N1—Cu1—O1293.12 (10)C21—C20—H20120.7
N2—Cu1—O12171.06 (10)C19—C20—H20120.7
O10—Cu1—O14i149.84 (9)C20—C21—C22119.7 (3)
N1—Cu1—O14i90.99 (10)C20—C21—H21120.1
N2—Cu1—O14i94.65 (10)C22—C21—H21120.1
O12—Cu1—O14i90.11 (10)C21—C22—C23119.4 (4)
O10—Cu1—O13i90.66 (9)C21—C22—H22120.3
N1—Cu1—O13i150.04 (10)C23—C22—H22120.3
N2—Cu1—O13i98.11 (10)N3—C23—C22120.9 (4)
O12—Cu1—O13i90.83 (9)N3—C23—C24115.2 (3)
O14i—Cu1—O13i59.29 (8)C22—C23—C24123.8 (3)
O2—Cu2—N3119.41 (10)N4—C24—C25120.2 (3)
O2—Cu2—N491.57 (10)N4—C24—C23115.5 (3)
N3—Cu2—N478.83 (11)C25—C24—C23124.3 (3)
O2—Cu2—O187.52 (9)C26—C25—C24119.4 (4)
N3—Cu2—O194.37 (10)C26—C25—H25120.3
N4—Cu2—O1171.62 (10)C24—C25—H25120.3
O2—Cu2—O4ii149.99 (9)C27—C26—C25119.5 (4)
N3—Cu2—O4ii90.60 (9)C27—C26—H26120.3
N4—Cu2—O4ii94.38 (10)C25—C26—H26120.3
O1—Cu2—O4ii90.54 (10)C26—C27—C28118.7 (4)
O2—Cu2—O5ii91.14 (9)C26—C27—H27120.6
N3—Cu2—O5ii149.09 (9)C28—C27—H27120.6
N4—Cu2—O5ii96.95 (10)N4—C28—C27123.0 (4)
O1—Cu2—O5ii91.40 (9)N4—C28—H28118.5
O4ii—Cu2—O5ii58.96 (8)C27—C28—H28118.5
N1—C1—C2122.1 (4)O3—C29—O2125.0 (3)
N1—C1—H1119.0O3—C29—C30119.1 (3)
C2—C1—H1119.0O2—C29—C30115.9 (3)
C1—C2—C3118.7 (4)C35—C30—C31118.7 (3)
C1—C2—H2120.6C35—C30—C29121.8 (3)
C3—C2—H2120.6C31—C30—C29119.5 (3)
C2—C3—C4119.7 (4)C32—C31—C30121.5 (3)
C2—C3—H3120.1C32—C31—H31119.3
C4—C3—H3120.1C30—C31—H31119.3
C3—C4—C5118.8 (4)C33—C32—C31120.0 (3)
C3—C4—H4120.6C33—C32—C36120.3 (3)
C5—C4—H4120.6C31—C32—C36119.7 (3)
N1—C5—C4121.7 (3)C32—C33—C34117.7 (3)
N1—C5—C6115.7 (3)C32—C33—H33121.1
C4—C5—C6122.6 (3)C34—C33—H33121.1
N2—C6—C7121.3 (3)C35—C34—C33123.2 (3)
N2—C6—C5114.6 (3)C35—C34—N5118.3 (3)
C7—C6—C5124.1 (3)C33—C34—N5118.4 (3)
C6—C7—C8119.4 (3)C34—C35—C30118.9 (3)
C6—C7—H7120.3C34—C35—H35120.5
C8—C7—H7120.3C30—C35—H35120.5
C9—C8—C7118.9 (3)O4—C36—O5121.0 (3)
C9—C8—H8120.5O4—C36—C32118.6 (3)
C7—C8—H8120.5O5—C36—C32120.4 (3)
C8—C9—C10118.8 (3)O4—C36—Cu2i57.03 (16)
C8—C9—H9120.6O5—C36—Cu2i64.09 (16)
C10—C9—H9120.6C32—C36—Cu2i174.0 (2)
N2—C10—C9123.0 (3)C5—N1—C1119.0 (3)
N2—C10—H10118.5C5—N1—Cu1115.6 (2)
C9—C10—H10118.5C1—N1—Cu1125.1 (2)
O14—C11—O13120.5 (3)C10—N2—C6118.5 (3)
O14—C11—C15119.1 (3)C10—N2—Cu1126.8 (2)
O13—C11—C15120.4 (3)C6—N2—Cu1114.8 (2)
O14—C11—Cu1ii58.05 (16)C23—N3—C19119.2 (3)
O13—C11—Cu1ii62.60 (17)C23—N3—Cu2115.6 (2)
C15—C11—Cu1ii174.8 (2)C19—N3—Cu2124.6 (2)
O11—C12—O10124.3 (3)C28—N4—C24119.1 (3)
O11—C12—C13118.5 (3)C28—N4—Cu2126.4 (2)
O10—C12—C13117.1 (3)C24—N4—Cu2114.5 (2)
C18—C13—C14119.6 (3)O6—N5—O7123.5 (3)
C18—C13—C12121.0 (3)O6—N5—C34118.3 (3)
C14—C13—C12119.4 (3)O7—N5—C34118.2 (3)
C13—C14—C15121.0 (3)O9—N6—O8123.4 (3)
C13—C14—H14119.5O9—N6—C17119.1 (3)
C15—C14—H14119.5O8—N6—C17117.6 (4)
C16—C15—C14119.8 (3)Cu2—O1—H3W118 (3)
C16—C15—C11120.1 (3)Cu2—O1—H4W112 (3)
C14—C15—C11120.0 (3)H3W—O1—H4W113 (4)
C15—C16—C17117.8 (3)C29—O2—Cu2122.8 (2)
C15—C16—H16121.1C36—O4—Cu2i93.58 (18)
C17—C16—H16121.1C36—O5—Cu2i86.30 (19)
C16—C17—C18123.9 (3)C12—O10—Cu1121.3 (2)
C16—C17—N6118.4 (3)Cu1—O12—H1W106 (3)
C18—C17—N6117.6 (3)Cu1—O12—H2W121 (3)
C13—C18—C17117.9 (3)H1W—O12—H2W112 (4)
C13—C18—H18121.0C11—O13—Cu1ii87.6 (2)
C17—C18—H18121.0C11—O14—Cu1ii92.45 (19)
D—H···AD—HH···AD···AD—H···A
O12—H1W···O2i0.83 (4)1.98 (2)2.742 (3)153 (4)
O1—H4W···O10ii0.82 (3)1.95 (2)2.724 (3)158 (4)
O12—H2W···O50.82 (4)2.07 (3)2.760 (3)141 (4)
O1—H3W···O130.83 (3)2.13 (3)2.778 (3)135 (4)
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O12—H1W⋯O2i0.83 (4)1.98 (2)2.742 (3)153 (4)
O1—H4W⋯O10ii0.82 (3)1.95 (2)2.724 (3)158 (4)
O12—H2W⋯O50.82 (4)2.07 (3)2.760 (3)141 (4)
O1—H3W⋯O130.83 (3)2.13 (3)2.778 (3)135 (4)

Symmetry codes: (i) ; (ii) .

  3 in total

1.  Dependence of the heat resistance of bacterial endospores on their dipicolinic acid content.

Authors:  B D CHURCH; H HALVORSON
Journal:  Nature       Date:  1959-01-10       Impact factor: 49.962

2.  A short history of SHELX.

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

3.  Bis(mu-pyridine-2,6-carboxylato-O,N, O':O)bis[triaquamanganese(II)]-pyridine-2,6-dicarboxylic acid (1/2).

Authors:  N Okabe; N Oya
Journal:  Acta Crystallogr C       Date:  2000-12       Impact factor: 1.172
  3 in total
  1 in total

1.  Retraction of articles.

Authors: 
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-03-31
  1 in total

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