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In the title compound, [Zn(1,4-BDC)(L)]n, where 1,4-BDC is the benzene-1,4-dicarboxyl­ate dianion, C7H3O4N2−, and L is dipyrido[3,2-a:2′,3′-c]-phenazine, C18H10N4, each ZnII atom is five-coordinated by two N atoms (from one dipyrido[3,2-a:2′,3′-c]phenazine ligand) and three O atoms (from two monodentate benzene-1,4-dicarboxyl­ate ligands and one water mol­ecule). The ZnII atoms are bridged by benzene-1,4-dicarboxyl­ate ligands, forming a one-dimensional chain structure. Neighboring one-dimensional chains inter­act through π–π contacts, leading to a two-dimensional supra­molecular structure, and O—H...O hydrogen bonds complete the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033794/bv2030sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033794/bv2030Isup2.hkl
Contains datablock I

CCDC reference: 620711

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.074
  • wR factor = 0.193
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.125 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

catena-poly[[aqua(dipyrido[3,2 - a:2',3'-c]phenazine)zinc(II)]-µ-benzene- 1,4-dicarboxylato] top
Crystal data top
[Zn(C7H3NO4)(C18H10N4)]F(000) = 1080
Mr = 529.80Dx = 1.615 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2ynCell parameters from 10894 reflections
a = 10.389 (2) Åθ = 3.0–27.4°
b = 14.007 (3) ŵ = 1.18 mm1
c = 15.023 (3) ÅT = 292 K
β = 94.61 (3)°Block, colorless
V = 2179.0 (8) Å30.27 × 0.24 × 0.21 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4919 independent reflections
Radiation source: rotating anode2633 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.125
Detector resolution: 10.0 pixels mm-1θmax = 27.4°, θmin = 3.1°
ω scansh = 1313
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1818
Tmin = 0.721, Tmax = 0.785l = 1819
19770 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.193H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0937P)2]
where P = (Fo2 + 2Fc2)/3
4919 reflections(Δ/σ)max < 0.001
333 parametersΔρmax = 0.97 e Å3
3 restraintsΔρmin = 0.66 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.56906 (6)0.13105 (4)0.15220 (4)0.0375 (2)
O1W0.3972 (4)0.0991 (3)0.0833 (3)0.0470 (10)
O10.7625 (4)0.1105 (3)0.1368 (3)0.0489 (11)
O20.6589 (4)0.0628 (3)0.0119 (3)0.0537 (11)
O40.5450 (4)0.2710 (3)0.1180 (3)0.0458 (10)
O30.4336 (5)0.2464 (3)0.0131 (3)0.0606 (13)
N30.6839 (5)0.1674 (3)0.4897 (3)0.0417 (12)
N40.6833 (5)0.0104 (3)0.5782 (3)0.0430 (12)
C10.5647 (6)0.0935 (4)0.1713 (4)0.0440 (15)
H10.54070.09470.11030.053*
N10.5706 (5)0.0105 (3)0.2123 (3)0.0393 (11)
C240.4987 (5)0.4037 (4)0.0217 (4)0.0377 (13)
N20.5839 (5)0.1600 (3)0.2919 (3)0.0401 (12)
C230.4918 (6)0.2981 (4)0.0430 (4)0.0435 (15)
C40.6272 (5)0.0936 (4)0.3502 (4)0.0378 (13)
C130.7132 (6)0.1610 (4)0.5784 (4)0.0417 (14)
C260.5361 (6)0.5665 (4)0.0648 (4)0.0448 (15)
H260.56050.61130.10860.054*
C120.6576 (5)0.0866 (4)0.4465 (4)0.0357 (12)
C110.6590 (5)0.0032 (4)0.4888 (4)0.0356 (13)
C100.6326 (6)0.0900 (4)0.4377 (4)0.0372 (13)
C250.5348 (6)0.4710 (4)0.0865 (4)0.0424 (15)
H250.55830.45160.14480.051*
C140.7116 (5)0.0710 (4)0.6231 (4)0.0388 (13)
C70.5865 (6)0.2459 (4)0.3305 (4)0.0462 (15)
H70.57230.29940.29440.055*
C50.6013 (6)0.0093 (3)0.3006 (4)0.0369 (13)
C30.6229 (6)0.1795 (4)0.3035 (4)0.0458 (15)
H30.64110.23670.33330.055*
C20.5922 (6)0.1790 (4)0.2144 (4)0.0451 (15)
H20.58960.23590.18230.054*
C180.7470 (6)0.2440 (4)0.6285 (4)0.0507 (16)
H180.74910.30280.59990.061*
C200.8856 (5)0.0362 (4)0.0296 (4)0.0371 (13)
C80.6094 (6)0.2592 (4)0.4219 (4)0.0508 (16)
H80.60820.31990.44680.061*
C221.1066 (6)0.0108 (4)0.0603 (4)0.0466 (15)
H221.17820.01800.10090.056*
C170.7761 (6)0.2383 (5)0.7171 (4)0.0546 (17)
H170.80010.29330.74890.065*
C60.6060 (5)0.0832 (4)0.3452 (4)0.0342 (12)
C190.7605 (6)0.0738 (4)0.0602 (4)0.0422 (14)
C210.9934 (6)0.0247 (4)0.0881 (4)0.0429 (14)
H210.98950.04130.14780.051*
C90.6340 (6)0.1805 (4)0.4746 (4)0.0465 (15)
H90.65170.18790.53590.056*
C150.7414 (7)0.0684 (4)0.7162 (4)0.0533 (17)
H150.74090.01030.74620.064*
C160.7710 (7)0.1505 (5)0.7632 (4)0.0556 (17)
H160.78760.14850.82490.067*
HW110.401 (6)0.143 (3)0.038 (3)0.054 (19)*
HW120.395 (9)0.047 (2)0.047 (3)0.12 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0403 (4)0.0335 (4)0.0388 (4)0.0013 (3)0.0042 (3)0.0029 (3)
O1W0.051 (3)0.046 (2)0.045 (3)0.006 (2)0.007 (2)0.001 (2)
O10.054 (3)0.041 (2)0.054 (3)0.0018 (19)0.017 (2)0.0120 (19)
O20.039 (3)0.050 (3)0.072 (3)0.005 (2)0.005 (2)0.004 (2)
O40.055 (3)0.037 (2)0.043 (3)0.0050 (19)0.007 (2)0.0001 (18)
O30.094 (4)0.038 (2)0.047 (3)0.001 (2)0.015 (3)0.0002 (19)
N30.048 (3)0.046 (3)0.031 (3)0.005 (2)0.006 (2)0.003 (2)
N40.039 (3)0.048 (3)0.042 (3)0.005 (2)0.002 (2)0.000 (2)
C10.064 (4)0.039 (3)0.028 (3)0.001 (3)0.005 (3)0.005 (2)
N10.047 (3)0.044 (3)0.027 (3)0.002 (2)0.004 (2)0.000 (2)
C240.036 (3)0.031 (3)0.047 (4)0.009 (2)0.004 (3)0.006 (2)
N20.043 (3)0.031 (2)0.046 (3)0.002 (2)0.003 (2)0.003 (2)
C230.056 (4)0.033 (3)0.042 (4)0.006 (3)0.009 (3)0.001 (3)
C40.034 (3)0.037 (3)0.043 (3)0.002 (2)0.007 (3)0.005 (2)
C130.039 (4)0.042 (3)0.045 (4)0.002 (3)0.005 (3)0.005 (3)
C260.059 (4)0.031 (3)0.043 (4)0.001 (3)0.006 (3)0.003 (2)
C120.034 (3)0.043 (3)0.030 (3)0.001 (3)0.004 (2)0.002 (2)
C110.031 (3)0.045 (3)0.031 (3)0.001 (2)0.001 (2)0.006 (2)
C100.045 (4)0.033 (3)0.034 (3)0.001 (3)0.007 (3)0.001 (2)
C250.050 (4)0.033 (3)0.042 (4)0.002 (3)0.006 (3)0.001 (2)
C140.031 (3)0.051 (4)0.034 (3)0.004 (3)0.002 (2)0.001 (3)
C70.050 (4)0.032 (3)0.057 (4)0.002 (3)0.011 (3)0.005 (3)
C50.041 (3)0.028 (3)0.043 (4)0.001 (2)0.008 (3)0.003 (2)
C30.059 (4)0.034 (3)0.044 (4)0.002 (3)0.001 (3)0.001 (3)
C20.069 (5)0.035 (3)0.031 (3)0.001 (3)0.002 (3)0.006 (2)
C180.068 (5)0.046 (3)0.037 (4)0.006 (3)0.001 (3)0.006 (3)
C200.038 (3)0.032 (3)0.041 (3)0.001 (2)0.008 (3)0.006 (2)
C80.065 (5)0.038 (3)0.049 (4)0.002 (3)0.002 (3)0.011 (3)
C220.043 (4)0.055 (4)0.041 (4)0.003 (3)0.002 (3)0.006 (3)
C170.061 (5)0.054 (4)0.048 (4)0.012 (3)0.002 (3)0.009 (3)
C60.032 (3)0.034 (3)0.037 (3)0.001 (2)0.007 (2)0.001 (2)
C190.035 (4)0.031 (3)0.061 (4)0.003 (2)0.008 (3)0.005 (3)
C210.039 (4)0.051 (3)0.038 (3)0.001 (3)0.003 (3)0.011 (3)
C90.051 (4)0.046 (3)0.042 (4)0.000 (3)0.002 (3)0.011 (3)
C150.065 (5)0.058 (4)0.036 (4)0.011 (3)0.007 (3)0.006 (3)
C160.066 (5)0.070 (4)0.030 (3)0.011 (3)0.002 (3)0.000 (3)
Geometric parameters (Å, º) top
Zn1—O42.036 (4)C26—H260.9300
Zn1—O1W2.040 (4)C12—C111.410 (7)
Zn1—O12.062 (4)C11—C101.453 (7)
Zn1—N22.131 (5)C10—C91.382 (7)
Zn1—N12.179 (4)C10—C61.398 (8)
O1W—HW110.92 (4)C25—H250.9300
O1W—HW120.92 (2)C14—C151.408 (8)
O1—C191.259 (7)C7—C81.388 (8)
O2—C191.241 (7)C7—H70.9300
O4—C231.272 (7)C5—C61.457 (7)
O3—C231.232 (7)C3—C21.351 (8)
N3—C121.322 (7)C3—H30.9300
N3—C131.345 (7)C2—H20.9300
N4—C141.346 (7)C18—C171.344 (8)
N4—C111.350 (7)C18—H180.9300
C1—N11.315 (7)C20—C211.377 (8)
C1—C21.381 (8)C20—C22ii1.405 (8)
C1—H10.9300C20—C191.509 (8)
N1—C51.340 (7)C8—C91.368 (8)
C24—C251.384 (8)C8—H80.9300
C24—C26i1.385 (8)C22—C211.372 (8)
C24—C231.517 (7)C22—C20ii1.405 (8)
N2—C71.334 (7)C22—H220.9300
N2—C61.350 (7)C17—C161.414 (9)
C4—C31.392 (7)C17—H170.9300
C4—C51.411 (7)C21—H210.9300
C4—C121.459 (8)C9—H90.9300
C13—C181.414 (8)C15—C161.371 (8)
C13—C141.429 (7)C15—H150.9300
C26—C251.377 (7)C16—H160.9300
C26—C24i1.385 (8)
O4—Zn1—O1W89.92 (17)C26—C25—H25119.9
O4—Zn1—O1101.96 (16)C24—C25—H25119.9
O1W—Zn1—O1137.19 (17)N4—C14—C15119.8 (5)
O4—Zn1—N293.60 (16)N4—C14—C13121.4 (5)
O1W—Zn1—N2122.17 (18)C15—C14—C13118.7 (5)
O1—Zn1—N298.23 (18)N2—C7—C8123.2 (5)
O4—Zn1—N1167.79 (17)N2—C7—H7118.4
O1W—Zn1—N189.28 (17)C8—C7—H7118.4
O1—Zn1—N186.81 (16)N1—C5—C4122.2 (5)
N2—Zn1—N176.58 (16)N1—C5—C6117.6 (5)
Zn1—O1W—HW1198 (4)C4—C5—C6120.3 (5)
Zn1—O1W—HW12117 (6)C2—C3—C4119.4 (5)
HW11—O1W—HW1295 (3)C2—C3—H3120.3
C19—O1—Zn1102.4 (4)C4—C3—H3120.3
C23—O4—Zn1123.1 (4)C3—C2—C1119.5 (5)
C12—N3—C13116.8 (5)C3—C2—H2120.2
C14—N4—C11116.9 (5)C1—C2—H2120.2
N1—C1—C2123.1 (5)C17—C18—C13120.3 (6)
N1—C1—H1118.4C17—C18—H18119.8
C2—C1—H1118.4C13—C18—H18119.8
C1—N1—C5118.3 (5)C21—C20—C22ii118.5 (5)
C1—N1—Zn1127.7 (4)C21—C20—C19121.6 (5)
C5—N1—Zn1113.1 (3)C22ii—C20—C19119.9 (5)
C25—C24—C26i119.3 (5)C9—C8—C7118.3 (5)
C25—C24—C23122.0 (5)C9—C8—H8120.9
C26i—C24—C23118.6 (5)C7—C8—H8120.9
C7—N2—C6117.7 (5)C21—C22—C20ii120.1 (6)
C7—N2—Zn1126.7 (4)C21—C22—H22119.9
C6—N2—Zn1115.3 (3)C20ii—C22—H22119.9
O3—C23—O4125.8 (5)C18—C17—C16121.5 (6)
O3—C23—C24117.2 (5)C18—C17—H17119.3
O4—C23—C24116.9 (5)C16—C17—H17119.3
C3—C4—C5117.4 (5)N2—C6—C10123.0 (5)
C3—C4—C12123.6 (5)N2—C6—C5116.0 (5)
C5—C4—C12118.9 (5)C10—C6—C5120.9 (5)
N3—C13—C18120.0 (5)O2—C19—O1122.4 (6)
N3—C13—C14120.9 (5)O2—C19—C20119.5 (6)
C18—C13—C14119.1 (5)O1—C19—C20118.0 (6)
C25—C26—C24i120.5 (5)C22—C21—C20121.4 (5)
C25—C26—H26119.7C22—C21—H21119.3
C24i—C26—H26119.7C20—C21—H21119.3
N3—C12—C11123.2 (5)C8—C9—C10120.7 (6)
N3—C12—C4116.7 (5)C8—C9—H9119.6
C11—C12—C4120.1 (5)C10—C9—H9119.6
N4—C11—C12120.6 (5)C16—C15—C14120.7 (6)
N4—C11—C10118.4 (5)C16—C15—H15119.6
C12—C11—C10120.9 (5)C14—C15—H15119.6
C9—C10—C6117.2 (5)C15—C16—C17119.6 (6)
C9—C10—C11124.0 (5)C15—C16—H16120.2
C6—C10—C11118.8 (5)C17—C16—H16120.2
C26—C25—C24120.1 (5)
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—HW12···O2iii0.92 (2)1.83 (3)2.719 (6)162 (8)
O1W—HW11···O30.92 (4)1.69 (3)2.567 (6)159 (5)
Symmetry code: (iii) x+1, y, z.
 

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