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The title one-dimensional coordination polymer, {[Zn2(C8H4O4)2(C10H8N2)(H2O)2]·2H2O}n, was synthesized by hydro­thermal synthesis. Two asymmetric units, C13H10NO5Zn·H2O, make up each monomer, such that the benzene-1,3-dicarboxyl­ate ligands link ZnII atoms, forming a one-dimensional linear chain, with two adjacent chains bridged by bpy ligands into a ladder running along the b axis. These ladders are assembled into three-dimensional networks via hydrogen bonds between the coordinated water and the carboxyl­ate O atoms in adjacent ladders. Further hydrogen bonding connects uncoordinated water mol­ecules to the coordinated water, carboxyl O atoms and other solvent water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033915/ez2023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033915/ez2023Isup2.hkl
Contains datablock I

CCDC reference: 620965

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.072
  • wR factor = 0.216
  • Data-to-parameter ratio = 13.8

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 0.118 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.89 PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ... 1336.00 Ang-3 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C6 - C8 ... 1.53 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.891 Tmax scaled 0.440 Tmin scaled 0.406 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXTL (Bruker, 2000); molecular graphics: SHELXTL and OLEX (Dolomanov et al., 2003); software used to prepare material for publication: SHELXTL and OLEX.

catena-Poly[[[µ-4,4'-bipyridine-bis[aquazinc(II)]]-di-µ- benzene-1,3-dicarboxylato] dihydrate] top
Crystal data top
[Zn2(C8H4O4)2(C10H8N2)(H2O)2]·2H2OF(000) = 700
Mr = 343.61Dx = 1.708 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 11.73 (1) Åθ = 2–27°
b = 9.863 (6) ŵ = 1.87 mm1
c = 12.23 (1) ÅT = 293 K
β = 109.07 (2)°Block, colorless
V = 1336 (2) Å30.50 × 0.46 × 0.44 mm
Z = 4
Data collection top
Siemens R3m
diffractometer
1533 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.118
Graphite monochromatorθmax = 26.0°, θmin = 2.1°
ω scansh = 014
Absorption correction: ψ scan
(North et al., 1968)
k = 012
Tmin = 0.456, Tmax = 0.494l = 1514
2757 measured reflections2 standard reflections every 200 reflections
2628 independent reflections intensity decay: none
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)] = 0.072Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.216H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.1095P)2 + 1.2922P]
where P = (Fo2 + 2Fc2)/3
2628 reflections(Δ/σ)max < 0.001
190 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = 0.78 e Å3
Special details top

Experimental. IR (KBr, cm-1): ν 3403 (s), 3211 (s), 3123 (s), 3038 (m), 2211 (s), 2167 (m), 1982 (m), 1623 (s), 1566 (s), 1516 (s), 1432 (s), 1391 (s), 1349 (w), 1145 (s), 1102 (m), 912 (w), 904 (m), 860 (s), 826 (m), 783 (s), 726 (s) and 596 (m).

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
Zn10.12741 (10)0.10062 (9)0.09783 (8)0.0528 (4)
N10.0729 (5)0.0677 (6)0.2403 (5)0.0434 (15)
O10.1100 (5)0.0832 (4)0.0237 (5)0.0475 (13)
O20.2697 (6)0.0458 (6)0.0368 (6)0.076 (2)
O30.1392 (5)0.6052 (5)0.1471 (5)0.0511 (13)
O40.1256 (5)0.7459 (5)0.0025 (5)0.0527 (14)
C10.1909 (7)0.1238 (7)0.0238 (6)0.0412 (17)
C20.1846 (6)0.2693 (7)0.0614 (6)0.0381 (16)
C30.2114 (7)0.3015 (8)0.1631 (6)0.0479 (19)
H3A0.23190.23260.20530.058*
C40.2076 (8)0.4355 (8)0.2009 (7)0.052 (2)
H4A0.22300.45610.26890.062*
C50.1799 (7)0.5393 (7)0.1341 (6)0.0476 (19)
H5A0.17590.62870.15930.057*
C60.1582 (6)0.5097 (6)0.0295 (6)0.0358 (16)
C70.1557 (6)0.3738 (6)0.0037 (6)0.0360 (16)
H7A0.13500.35270.06890.043*
C80.1375 (7)0.6265 (7)0.0439 (7)0.0438 (18)
C90.0587 (8)0.0604 (8)0.2724 (6)0.052 (2)
H9A0.06840.13110.22600.063*
C100.0302 (8)0.0922 (8)0.3720 (7)0.056 (2)
H10A0.02120.18220.39050.067*
C110.0148 (7)0.0146 (8)0.4452 (6)0.0456 (18)
C120.0274 (7)0.1486 (8)0.4089 (6)0.0473 (19)
H12A0.01570.22200.45180.057*
C130.0571 (7)0.1706 (8)0.3091 (6)0.0465 (19)
H13A0.06660.25940.28820.056*
O1W0.3153 (5)0.0962 (5)0.1934 (5)0.0554 (14)
H1WA0.36360.08940.15480.083*
H1WB0.33120.02900.23940.083*
O2W0.4785 (12)0.0710 (14)0.0620 (11)0.194 (5)
H2WB0.46800.02300.00180.292*
H2WA0.55060.07030.10820.292*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0833 (8)0.0394 (5)0.0481 (6)0.0119 (5)0.0383 (5)0.0040 (4)
N10.049 (4)0.047 (4)0.036 (3)0.005 (3)0.017 (3)0.002 (3)
O10.053 (3)0.034 (3)0.063 (3)0.001 (2)0.029 (3)0.005 (2)
O20.104 (5)0.039 (3)0.120 (5)0.017 (3)0.086 (5)0.007 (3)
O30.068 (4)0.040 (3)0.055 (3)0.007 (3)0.033 (3)0.003 (2)
O40.067 (4)0.031 (3)0.068 (3)0.006 (2)0.033 (3)0.005 (2)
C10.049 (5)0.038 (4)0.043 (4)0.004 (3)0.023 (4)0.000 (3)
C20.040 (4)0.039 (4)0.039 (4)0.000 (3)0.019 (3)0.001 (3)
C30.055 (5)0.046 (4)0.051 (4)0.003 (4)0.028 (4)0.006 (4)
C40.071 (6)0.047 (4)0.045 (4)0.008 (4)0.030 (4)0.001 (3)
C50.062 (5)0.031 (4)0.054 (4)0.004 (4)0.024 (4)0.006 (3)
C60.038 (4)0.033 (4)0.041 (4)0.004 (3)0.018 (3)0.002 (3)
C70.039 (4)0.034 (4)0.042 (4)0.002 (3)0.022 (3)0.002 (3)
C80.041 (4)0.034 (4)0.058 (5)0.001 (3)0.019 (4)0.001 (3)
C90.072 (6)0.049 (4)0.048 (4)0.003 (4)0.036 (4)0.003 (4)
C100.071 (6)0.053 (5)0.055 (5)0.005 (4)0.038 (4)0.001 (4)
C110.043 (5)0.061 (5)0.036 (4)0.007 (4)0.017 (3)0.007 (3)
C120.055 (5)0.055 (4)0.040 (4)0.002 (4)0.027 (4)0.002 (3)
C130.059 (5)0.047 (4)0.040 (4)0.004 (4)0.024 (4)0.002 (3)
O1W0.067 (4)0.051 (3)0.056 (3)0.001 (3)0.031 (3)0.004 (3)
O2W0.189 (13)0.250 (15)0.157 (11)0.009 (11)0.075 (10)0.039 (10)
Geometric parameters (Å, º) top
Zn1—O4i1.944 (5)C5—C61.413 (9)
Zn1—O12.007 (5)C5—H5A0.9300
Zn1—N12.068 (6)C6—C71.403 (9)
Zn1—O1W2.130 (6)C6—C81.528 (9)
N1—C91.349 (9)C7—H7A0.9300
N1—C131.369 (9)C9—C101.400 (10)
O1—C11.325 (8)C9—H9A0.9300
O2—C11.252 (9)C10—C111.431 (10)
O3—C81.273 (9)C10—H10A0.9300
O4—C81.295 (8)C11—C121.418 (11)
O4—Zn1ii1.944 (5)C11—C11iii1.518 (13)
C1—C21.502 (9)C12—C131.390 (10)
C2—C71.409 (9)C12—H12A0.9300
C2—C31.416 (10)C13—H13A0.9300
C3—C41.396 (10)O1W—H1WA0.8500
C3—H3A0.9300O1W—H1WB0.8501
C4—C51.412 (10)O2W—H2WB0.8500
C4—H4A0.9300O2W—H2WA0.8500
O4i—Zn1—O1116.1 (2)C7—C6—C8121.8 (6)
O4i—Zn1—N1135.3 (2)C5—C6—C8119.0 (6)
O1—Zn1—N1103.0 (2)C6—C7—C2120.2 (6)
O4i—Zn1—O1W99.1 (2)C6—C7—H7A119.9
O1—Zn1—O1W99.4 (2)C2—C7—H7A119.9
N1—Zn1—O1W94.8 (2)O3—C8—O4123.3 (6)
C9—N1—C13117.4 (6)O3—C8—C6120.3 (6)
C9—N1—Zn1119.6 (5)O4—C8—C6116.3 (7)
C13—N1—Zn1122.9 (5)N1—C9—C10123.4 (7)
C1—O1—Zn1119.3 (4)N1—C9—H9A118.3
C8—O4—Zn1ii117.0 (5)C10—C9—H9A118.3
O2—C1—O1122.3 (6)C9—C10—C11119.6 (7)
O2—C1—C2120.8 (6)C9—C10—H10A120.2
O1—C1—C2116.9 (6)C11—C10—H10A120.2
C7—C2—C3119.7 (6)C12—C11—C10116.3 (6)
C7—C2—C1121.5 (6)C12—C11—C11iii122.0 (8)
C3—C2—C1118.7 (6)C10—C11—C11iii121.7 (9)
C4—C3—C2120.7 (6)C13—C12—C11120.1 (7)
C4—C3—H3A119.7C13—C12—H12A119.9
C2—C3—H3A119.7C11—C12—H12A119.9
C3—C4—C5119.0 (7)N1—C13—C12123.1 (7)
C3—C4—H4A120.5N1—C13—H13A118.4
C5—C4—H4A120.5C12—C13—H13A118.4
C4—C5—C6121.1 (6)Zn1—O1W—H1WA117.0
C4—C5—H5A119.5Zn1—O1W—H1WB110.1
C6—C5—H5A119.5H1WA—O1W—H1WB105.2
C7—C6—C5119.1 (6)H2WB—O2W—H2WA113.7
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2W0.852.032.88 (1)179
O1W—H1WB···O3iv0.851.872.71 (1)173
O2W—H2WB···O20.852.322.62 (1)101
O2W—H2WB···O2Wv0.851.482.24 (2)147
O2W—H2WA···O2v0.852.543.08 (2)122
Symmetry codes: (iv) x+1/2, y+1/2, z+1/2; (v) x+1, y, z.
 

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