Literature DB >> 21201334

catena-Poly[[(dipyrido[3,2-a:2',3'-c]phenazine)cobalt(II)]-μ-biphenyl-2,2'-dicarboxyl-ato].

Fang Wei1, Wen-Ju Wang, Xiang-Jun Jin, Ze-Min Mei, Xiao-Ping Li.   

Abstract

In the title compound, [Co(C(14)H(8)O(4))(C(18)H(10n class="Chemical">)N(4))](n), the Co(II) atom is six-coordinated by four O atoms from two different biphenyl-2,2'-dicarboxyl-ate ligands and two N atoms from the bidentate dipyrido[3,2-a:2',3'-c]phenazine ligand in a distorted octa-hedral geometry. The Co(II) atoms are bridged by the biphenyl-2,2'-dicarboxyl-ate ligands to form a one-dimensional chain structure. π-π inter-actions between neighbouring chains result in a two-dimensional supra-molecular network (centroid-to-centroid separation = 3.381 Å).

Entities:  

Year:  2008        PMID： 21201334      PMCID： PMC2960172          DOI： 10.1107/S1600536808001827

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


Related literature

For related literature, see: Hao et al. (2004 ▶); Li et al. (2006 ▶); Noveron et al. (2002 ▶); Dickeson & Summers (1970 ▶); Li et al. (2007 ▶); Zhang et al. (2001 ▶).

Experimental

Crystal data

[Co(C14H8O4)(C18n class="Species">H10N4)] M = 581.43 Monoclinic, a = 9.311 (4) Å b = 12.521 (5) Å c = 21.831 (10) Å β = 102.31° V = 2486.5 (19) Å3 Z = 4 Mo Kα radiation μ = 0.74 mm−1 T = 293 (2) K 0.43 × 0.11 × 0.07 mm

Data collection

Bruker APEXII diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2002 ▶) T min = 0.904, T max = 0.951 13141 measured reflections 5022 independent reflections 1796 reflections with I > 2σ(I) R int = 0.085

Refinement

R[F 2 > 2σ(F 2)] = 0.048 wR(F 2) = 0.085 S = 0.87 5022 reflections 370 parameters H-atom parameters constrained Δρmax = 0.92 e Å−3 Δρmin = −0.30 e Å−3 Data collection: APEX2 (Bruker, 2006 ▶); cell refinement: SAINT (Bruker, 2002 ▶); data reduction: SAIn class="Chemical">NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL-Plus (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL-Plus. Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808001827/at2538sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808001827/at2538Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co(C14H8O4)(C18H10N4)]F000 = 1188.0
Mr = 581.43Dx = 1.553 Mg m−3
Monoclinic, P21/cMo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2096 reflections
a = 9.311 (4) Åθ = 2.3–26.0º
b = 12.521 (5) ŵ = 0.74 mm−1
c = 21.831 (10) ÅT = 293 (2) K
β = 102.31ºBlock, amethyst
V = 2486.5 (19) Å30.44 × 0.11 × 0.07 mm
Z = 4
Bruker APEXII diffractometer5022 independent reflections
Radiation source: fine-focus sealed tube1796 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.085
Detector resolution: 0 pixels mm-1θmax = 26.2º
T = 292(2) Kθmin = 1.9º
not measured scansh = −9→11
Absorption correction: multi-scan(SADABS; Bruker, 2002)k = −15→15
Tmin = 0.904, Tmax = 0.951l = −27→18
13141 measured reflections
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.085  w = 1/[σ2(Fo2) + (0.002P)2] where P = (Fo2 + 2Fc2)/3
S = 0.87(Δ/σ)max = 0.001
5022 reflectionsΔρmax = 0.92 e Å−3
370 parametersΔρmin = −0.30 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
Co10.02037 (7)0.27680 (5)0.19183 (3)0.0511 (2)
O10.1414 (3)0.2191 (3)0.27808 (13)0.0644 (10)
O2−0.0977 (3)0.2343 (2)0.26292 (13)0.0526 (9)
N20.0064 (4)0.1293 (3)0.14589 (18)0.0486 (11)
C5−0.3420 (5)0.1185 (4)−0.0118 (2)0.0458 (13)
N1−0.1583 (4)0.3017 (3)0.11521 (17)0.0496 (11)
C4−0.3106 (5)0.2151 (4)0.0256 (2)0.0455 (13)
C12−0.2475 (5)0.0282 (4)0.0016 (2)0.0449 (13)
N4−0.4625 (4)0.1169 (3)−0.05836 (18)0.0521 (12)
C13−0.1245 (5)0.0309 (4)0.0561 (2)0.0454 (13)
N3−0.2692 (4)−0.0605 (3)−0.03208 (19)0.0512 (11)
C18−0.1927 (5)0.2156 (4)0.0769 (2)0.0436 (12)
C17−0.1001 (5)0.1222 (4)0.0925 (2)0.0422 (13)
C190.0254 (5)0.2107 (4)0.2984 (2)0.0457 (13)
C6−0.4883 (5)0.0253 (5)−0.0920 (2)0.0519 (14)
C200.0350 (5)0.1783 (3)0.3653 (2)0.0395 (12)
C31−0.2806 (5)0.0171 (4)0.3290 (2)0.0454 (13)
C26−0.2356 (5)0.1185 (4)0.3516 (2)0.0461 (13)
C11−0.3907 (6)−0.0624 (4)−0.0800 (2)0.0526 (14)
C230.0737 (5)0.1393 (4)0.4925 (2)0.0661 (16)
H23A0.08460.12790.53540.079*
C210.1700 (5)0.1932 (3)0.4056 (2)0.0498 (14)
H21A0.24900.21700.38940.060*
C3−0.3955 (5)0.3080 (4)0.0141 (2)0.0569 (15)
H3B−0.47440.3108−0.02010.068*
C25−0.0827 (5)0.1402 (4)0.3883 (2)0.0454 (13)
C24−0.0610 (5)0.1215 (4)0.4522 (2)0.0587 (15)
H24A−0.13900.09630.46860.070*
C30−0.4302 (6)−0.0057 (4)0.3079 (2)0.0628 (16)
H30A−0.4597−0.07430.29440.075*
C7−0.6179 (5)0.0173 (4)−0.1408 (2)0.0602 (16)
H7A−0.68330.0743−0.14900.072*
C14−0.0337 (5)−0.0574 (4)0.0756 (2)0.0569 (15)
H14A−0.0458−0.11990.05200.068*
C27−0.3441 (6)0.1970 (4)0.3493 (2)0.0624 (15)
H27A−0.31630.26560.36340.075*
C2−0.3632 (5)0.3954 (4)0.0528 (2)0.0692 (17)
H2B−0.42010.45700.04600.083*
C160.0876 (5)0.0434 (5)0.1629 (2)0.0578 (15)
H16A0.15940.04710.19970.069*
C1−0.2411 (5)0.3880 (4)0.1032 (2)0.0574 (15)
H1B−0.21740.44690.12940.069*
C10−0.4203 (6)−0.1538 (4)−0.1182 (3)0.0649 (16)
H10A−0.3551−0.2110−0.11230.078*
C150.0737 (5)−0.0517 (4)0.1299 (3)0.0635 (16)
H15A0.1344−0.10970.14380.076*
C220.1907 (5)0.1739 (4)0.4688 (2)0.0571 (15)
H22A0.28230.18400.49510.069*
C29−0.5345 (6)0.0734 (5)0.3071 (2)0.0678 (16)
H29A−0.63370.05780.29320.081*
C28−0.4916 (6)0.1750 (5)0.3267 (2)0.0697 (17)
H28A−0.56130.22870.32480.084*
C8−0.6444 (6)−0.0731 (5)−0.1747 (2)0.0716 (18)
H8A−0.7299−0.0790−0.20550.086*
C9−0.5458 (7)−0.1579 (5)−0.1642 (2)0.0695 (17)
H9A−0.5655−0.2188−0.18900.083*
C32−0.1725 (6)−0.0692 (4)0.3244 (2)0.0483 (14)
O3−0.1965 (3)−0.1613 (3)0.34207 (15)0.0616 (10)
O4−0.0650 (3)−0.0519 (2)0.30026 (15)0.0594 (10)
U11U22U33U12U13U23
Co10.0506 (4)0.0622 (5)0.0386 (4)−0.0010 (4)0.0055 (3)0.0012 (4)
O10.0366 (19)0.114 (3)0.044 (2)0.004 (2)0.0134 (17)0.015 (2)
O20.0424 (19)0.076 (2)0.038 (2)0.0024 (18)0.0062 (16)0.0077 (18)
N20.050 (3)0.051 (3)0.043 (3)0.000 (2)0.004 (2)0.005 (2)
C50.039 (3)0.064 (4)0.036 (3)−0.006 (3)0.013 (3)0.007 (3)
N10.048 (3)0.059 (3)0.040 (3)0.005 (2)0.006 (2)0.000 (2)
C40.036 (3)0.060 (4)0.040 (3)−0.003 (3)0.006 (2)0.002 (3)
C120.043 (3)0.056 (4)0.038 (3)−0.008 (3)0.013 (3)0.004 (3)
N40.046 (3)0.072 (3)0.039 (3)−0.008 (2)0.009 (2)0.001 (2)
C130.042 (3)0.054 (4)0.042 (3)−0.003 (3)0.014 (3)0.006 (3)
N30.051 (3)0.060 (3)0.045 (3)−0.013 (2)0.015 (2)−0.006 (2)
C180.040 (3)0.056 (4)0.036 (3)−0.005 (3)0.012 (2)0.001 (3)
C170.039 (3)0.051 (4)0.039 (3)−0.005 (3)0.014 (3)0.007 (3)
C190.047 (3)0.046 (3)0.043 (3)−0.002 (3)0.007 (3)−0.005 (3)
C60.051 (4)0.066 (4)0.040 (4)−0.015 (3)0.014 (3)−0.002 (3)
C200.038 (3)0.047 (3)0.031 (3)0.001 (3)0.001 (2)0.000 (2)
C310.039 (3)0.062 (4)0.035 (3)−0.001 (3)0.008 (3)0.002 (3)
C260.039 (3)0.066 (4)0.037 (3)0.003 (3)0.014 (3)0.009 (3)
C110.060 (4)0.063 (4)0.041 (4)−0.022 (3)0.025 (3)−0.004 (3)
C230.063 (4)0.097 (5)0.035 (3)0.011 (4)0.003 (3)0.007 (3)
C210.049 (3)0.060 (4)0.041 (3)−0.003 (3)0.012 (3)−0.005 (3)
C30.042 (3)0.072 (4)0.052 (4)0.004 (3)0.001 (3)0.004 (3)
C250.040 (3)0.055 (3)0.041 (3)0.003 (3)0.005 (3)0.001 (3)
C240.049 (3)0.084 (4)0.043 (4)−0.005 (3)0.011 (3)0.004 (3)
C300.056 (4)0.076 (4)0.056 (4)−0.003 (3)0.010 (3)0.004 (3)
C70.052 (4)0.084 (5)0.043 (4)−0.016 (3)0.009 (3)0.004 (3)
C140.053 (3)0.062 (4)0.060 (4)−0.010 (3)0.022 (3)−0.002 (3)
C270.053 (4)0.069 (4)0.067 (4)0.003 (3)0.018 (3)0.002 (3)
C20.066 (4)0.069 (4)0.065 (4)−0.002 (3)−0.003 (3)−0.011 (4)
C160.051 (3)0.072 (4)0.048 (4)0.005 (3)0.007 (3)0.008 (4)
C10.058 (4)0.057 (4)0.055 (4)0.011 (3)0.009 (3)−0.014 (3)
C100.076 (4)0.068 (4)0.058 (4)−0.015 (3)0.029 (3)−0.010 (3)
C150.062 (4)0.061 (4)0.068 (4)0.001 (3)0.016 (3)0.001 (4)
C220.047 (3)0.074 (4)0.046 (4)0.002 (3)−0.001 (3)−0.002 (3)
C290.037 (3)0.103 (5)0.062 (4)−0.004 (4)0.006 (3)0.006 (4)
C280.048 (4)0.091 (5)0.073 (4)0.011 (4)0.019 (3)0.007 (4)
C80.074 (5)0.097 (5)0.044 (4)−0.028 (4)0.011 (3)0.004 (4)
C90.090 (5)0.079 (5)0.042 (4)−0.034 (4)0.019 (4)−0.016 (3)
C320.052 (4)0.056 (4)0.032 (3)−0.001 (4)−0.002 (3)−0.007 (3)
O30.066 (2)0.057 (2)0.070 (3)0.004 (2)0.032 (2)0.006 (2)
O40.050 (2)0.068 (3)0.063 (2)0.003 (2)0.019 (2)0.004 (2)
Co1—O3i2.087 (3)C23—C221.372 (5)
Co1—N22.093 (4)C23—C241.388 (5)
Co1—O12.105 (3)C23—H23A0.9300
Co1—N12.115 (4)C21—C221.374 (5)
Co1—O22.151 (3)C21—H21A0.9300
Co1—O4i2.185 (3)C3—C21.376 (5)
Co1—C192.460 (5)C3—H3B0.9300
Co1—C32i2.463 (6)C25—C241.386 (5)
O1—C191.256 (4)C24—H24A0.9300
O2—C191.274 (4)C30—C291.384 (6)
N2—C161.322 (5)C30—H30A0.9300
N2—C171.363 (5)C7—C81.346 (6)
C5—N41.344 (5)C7—H7A0.9300
C5—C121.424 (6)C14—C151.381 (6)
C5—C41.454 (6)C14—H14A0.9300
N1—C11.322 (5)C27—C281.384 (6)
N1—C181.360 (5)C27—H27A0.9300
C4—C181.391 (5)C2—C11.406 (5)
C4—C31.398 (5)C2—H2B0.9300
C12—N31.323 (5)C16—C151.383 (5)
C12—C131.465 (5)C16—H16A0.9300
N4—C61.355 (5)C1—H1B0.9300
C13—C171.384 (6)C10—C91.369 (6)
C13—C141.402 (6)C10—H10A0.9300
N3—C111.367 (5)C15—H15A0.9300
C18—C171.450 (6)C22—H22A0.9300
C19—C201.501 (6)C29—C281.374 (6)
C6—C111.414 (6)C29—H29A0.9300
C6—C71.432 (6)C28—H28A0.9300
C20—C251.384 (5)C8—C91.390 (6)
C20—C211.385 (5)C8—H8A0.9300
C31—C261.394 (6)C9—H9A0.9300
C31—C301.400 (5)C32—O41.246 (5)
C31—C321.494 (6)C32—O31.252 (5)
C26—C271.403 (5)C32—Co1ii2.463 (6)
C26—C251.502 (5)O3—Co1ii2.087 (3)
C11—C101.409 (6)O4—Co1ii2.185 (3)
O3i—Co1—N297.50 (14)C31—C26—C27117.8 (5)
O3i—Co1—O197.66 (12)C31—C26—C25122.2 (5)
N2—Co1—O195.31 (15)C27—C26—C25119.0 (5)
O3i—Co1—N1102.12 (13)N3—C11—C10119.5 (6)
N2—Co1—N178.05 (16)N3—C11—C6121.5 (5)
O1—Co1—N1159.78 (13)C10—C11—C6119.0 (5)
O3i—Co1—O2155.35 (12)C22—C23—C24119.6 (5)
N2—Co1—O297.96 (13)C22—C23—H23A120.2
O1—Co1—O261.86 (10)C24—C23—H23A120.2
N1—Co1—O299.79 (13)C22—C21—C20121.8 (5)
O3i—Co1—O4i60.87 (12)C22—C21—H21A119.1
N2—Co1—O4i153.61 (14)C20—C21—H21A119.1
O1—Co1—O4i102.11 (12)C2—C3—C4120.6 (5)
N1—Co1—O4i91.27 (14)C2—C3—H3B119.7
O2—Co1—O4i107.67 (12)C4—C3—H3B119.7
O3i—Co1—C19127.04 (14)C20—C25—C24117.8 (4)
N2—Co1—C1998.21 (15)C20—C25—C26127.0 (4)
O1—Co1—C1930.71 (11)C24—C25—C26115.1 (4)
N1—Co1—C19130.56 (15)C25—C24—C23121.9 (5)
O2—Co1—C1931.16 (11)C25—C24—H24A119.0
O4i—Co1—C19106.91 (14)C23—C24—H24A119.0
O3i—Co1—C32i30.54 (13)C29—C30—C31120.3 (5)
N2—Co1—C32i126.93 (16)C29—C30—H30A119.9
O1—Co1—C32i100.54 (13)C31—C30—H30A119.9
N1—Co1—C32i98.65 (15)C8—C7—C6119.6 (5)
O2—Co1—C32i134.08 (15)C8—C7—H7A120.2
O4i—Co1—C32i30.36 (12)C6—C7—H7A120.2
C19—Co1—C32i120.29 (15)C15—C14—C13120.0 (5)
C19—O1—Co190.5 (3)C15—C14—H14A120.0
C19—O2—Co187.9 (3)C13—C14—H14A120.0
C16—N2—C17117.1 (4)C28—C27—C26121.7 (5)
C16—N2—Co1127.6 (4)C28—C27—H27A119.2
C17—N2—Co1115.3 (3)C26—C27—H27A119.2
N4—C5—C12121.5 (5)C3—C2—C1117.6 (5)
N4—C5—C4118.2 (5)C3—C2—H2B121.2
C12—C5—C4120.3 (5)C1—C2—H2B121.2
C1—N1—C18118.4 (4)N2—C16—C15124.8 (5)
C1—N1—Co1127.2 (4)N2—C16—H16A117.6
C18—N1—Co1114.3 (3)C15—C16—H16A117.6
C18—C4—C3117.4 (5)N1—C1—C2123.3 (5)
C18—C4—C5119.0 (5)N1—C1—H1B118.3
C3—C4—C5123.5 (4)C2—C1—H1B118.3
N3—C12—C5122.5 (5)C9—C10—C11119.5 (5)
N3—C12—C13118.1 (5)C9—C10—H10A120.2
C5—C12—C13119.3 (5)C11—C10—H10A120.2
C5—N4—C6116.5 (4)C14—C15—C16117.5 (5)
C17—C13—C14117.5 (5)C14—C15—H15A121.2
C17—C13—C12119.3 (5)C16—C15—H15A121.2
C14—C13—C12123.0 (5)C23—C22—C21118.9 (4)
C12—N3—C11116.3 (4)C23—C22—H22A120.6
N1—C18—C4122.7 (5)C21—C22—H22A120.6
N1—C18—C17116.4 (4)C28—C29—C30120.1 (5)
C4—C18—C17120.9 (5)C28—C29—H29A119.9
N2—C17—C13123.1 (5)C30—C29—H29A119.9
N2—C17—C18115.9 (5)C29—C28—C27119.7 (5)
C13—C17—C18121.0 (5)C29—C28—H28A120.1
O1—C19—O2119.7 (4)C27—C28—H28A120.1
O1—C19—C20119.3 (4)C7—C8—C9121.0 (6)
O2—C19—C20120.9 (4)C7—C8—H8A119.5
O1—C19—Co158.8 (2)C9—C8—H8A119.5
O2—C19—Co160.9 (2)C10—C9—C8121.5 (6)
C20—C19—Co1175.4 (3)C10—C9—H9A119.2
N4—C6—C11121.6 (5)C8—C9—H9A119.2
N4—C6—C7119.1 (5)O4—C32—O3120.2 (5)
C11—C6—C7119.3 (5)O4—C32—C31121.1 (5)
C25—C20—C21119.9 (4)O3—C32—C31118.6 (5)
C25—C20—C19124.0 (4)O4—C32—Co1ii62.4 (3)
C21—C20—C19116.0 (4)O3—C32—Co1ii57.9 (3)
C26—C31—C30120.3 (5)C31—C32—Co1ii172.7 (3)
C26—C31—C32121.8 (5)C32—O3—Co1ii91.6 (3)
C30—C31—C32117.9 (5)C32—O4—Co1ii87.3 (3)
Co1—O3i2.087 (3)
Co1—N22.093 (4)
Co1—O12.105 (3)
Co1—N12.115 (4)
Co1—O22.151 (3)
Co1—O4i2.185 (3)
N2—Co1—O195.31 (15)
N2—Co1—N178.05 (16)
O1—Co1—N1159.78 (13)
N2—Co1—O297.96 (13)
O1—Co1—O261.86 (10)
N1—Co1—O299.79 (13)

Symmetry code: (i) .

  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.  Engineering the structure and magnetic properties of crystalline solids via the metal-directed self-assembly of a versatile molecular building unit.

Authors:  Juan C Noveron; Myoung Soo Lah; Rico E Del Sesto; Atta M Arif; Joel S Miller; Peter J Stang
Journal:  J Am Chem Soc       Date:  2002-06-12       Impact factor: 15.419
  2 in total

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