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The monomeric title complex, [Cd(C7H5O2)2(C10H8N2)(H2O)]·H2O, contains a seven-coordinate CdII atom and the CdO5N2 polyhedron is irregular. Hydrogen bonds between water mol­ecules and carboxylate groups give rise to a one-dimensional extended architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806005502/hb2006sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806005502/hb2006Isup2.hkl
Contains datablock I

CCDC reference: 601174

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.034
  • wR factor = 0.085
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O2 .. 12.11 su
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O1 .. 5.93 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O4 .. 5.57 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 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 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Aquadibenzoato(2,2'-bipyridine)cadmium(II) monohydrate top
Crystal data top
[Cd(C7H5O2)2(C10H8N2)(H2O)]·H2OZ = 2
Mr = 546.84F(000) = 552
Triclinic, P1Dx = 1.596 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.9605 (7) ÅCell parameters from 3421 reflections
b = 10.9160 (7) Åθ = 2.8–25.1°
c = 11.8547 (8) ŵ = 1.00 mm1
α = 116.101 (1)°T = 295 K
β = 98.348 (1)°Plate, colorless
γ = 91.999 (1)°0.31 × 0.19 × 0.14 mm
V = 1138.14 (13) Å3
Data collection top
Bruker APEX area-detector
diffractometer
3938 independent reflections
Radiation source: fine-focus sealed tube3691 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1011
Tmin = 0.746, Tmax = 0.872k = 1212
5981 measured reflectionsl = 1410
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0414P)2 + 0.8309P]
where P = (Fo2 + 2Fc2)/3
3938 reflections(Δ/σ)max = 0.001
310 parametersΔρmax = 0.73 e Å3
6 restraintsΔρmin = 0.38 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
Cd10.17334 (2)0.68703 (2)0.50436 (2)0.03980 (11)
O10.2335 (3)0.5782 (3)0.6264 (2)0.0511 (6)
O20.1720 (3)0.7765 (3)0.7541 (3)0.0584 (7)
O30.3159 (3)0.5587 (3)0.3551 (2)0.0532 (6)
O40.1103 (3)0.4623 (3)0.3302 (2)0.0493 (6)
O50.0549 (3)0.6660 (2)0.5233 (3)0.0475 (6)
O60.4097 (3)0.3562 (3)0.5149 (4)0.0775 (9)
N10.3216 (3)0.8872 (3)0.5825 (3)0.0472 (7)
N20.1008 (3)0.8141 (3)0.3971 (3)0.0460 (7)
C10.4322 (4)0.9171 (5)0.6736 (4)0.0634 (11)
H10.45420.85280.70290.076*
C20.5135 (5)1.0393 (5)0.7244 (4)0.0742 (13)
H20.58861.05840.78860.089*
C30.4831 (5)1.1327 (5)0.6798 (5)0.0767 (14)
H30.53781.21580.71260.092*
C40.3713 (5)1.1029 (4)0.5864 (4)0.0636 (11)
H40.34911.16590.55560.076*
C50.2910 (4)0.9778 (3)0.5378 (3)0.0459 (8)
C60.1698 (4)0.9378 (3)0.4357 (3)0.0432 (8)
C70.1272 (5)1.0214 (4)0.3801 (4)0.0614 (11)
H70.17661.10590.40540.074*
C80.0130 (5)0.9797 (5)0.2884 (5)0.0724 (13)
H80.01761.03680.25300.087*
C90.0571 (5)0.8527 (5)0.2483 (4)0.0691 (12)
H90.13440.82170.18470.083*
C100.0094 (4)0.7729 (5)0.3052 (4)0.0579 (10)
H100.05580.68670.27840.069*
C110.2110 (3)0.6642 (4)0.7356 (3)0.0423 (8)
C120.2329 (3)0.6231 (4)0.8415 (3)0.0409 (8)
C130.2939 (4)0.5062 (4)0.8276 (4)0.0486 (9)
H130.32030.45060.75060.058*
C140.3157 (5)0.4719 (5)0.9272 (4)0.0640 (11)
H140.35710.39360.91730.077*
C150.2764 (5)0.5528 (6)1.0404 (5)0.0777 (14)
H150.28970.52891.10710.093*
C160.2169 (5)0.6702 (6)1.0557 (4)0.0732 (13)
H160.19130.72601.13310.088*
C170.1954 (4)0.7047 (4)0.9567 (4)0.0573 (10)
H170.15520.78380.96750.069*
C180.2269 (4)0.4562 (3)0.3011 (3)0.0412 (8)
C190.2599 (3)0.3251 (3)0.1992 (3)0.0393 (7)
C200.3869 (4)0.3147 (4)0.1647 (4)0.0525 (9)
H200.45420.38890.20700.063*
C210.4150 (4)0.1948 (5)0.0678 (4)0.0638 (11)
H210.50080.18910.04470.077*
C220.3170 (5)0.0843 (4)0.0055 (4)0.0630 (11)
H220.33600.00360.05980.076*
C230.1913 (4)0.0932 (4)0.0398 (4)0.0621 (11)
H230.12470.01840.00230.074*
C240.1624 (4)0.2132 (4)0.1371 (4)0.0527 (9)
H240.07690.21810.16060.063*
H5A0.062 (4)0.655 (3)0.5880 (18)0.050*
H5B0.104 (3)0.604 (3)0.4581 (17)0.050*
H6A0.371 (3)0.430 (2)0.542 (3)0.050*
H6B0.4941 (13)0.380 (3)0.549 (3)0.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.05041 (17)0.03275 (15)0.04320 (16)0.00650 (10)0.01302 (11)0.02180 (12)
O10.0623 (16)0.0548 (15)0.0410 (14)0.0080 (12)0.0102 (12)0.0255 (12)
O20.0805 (19)0.0409 (14)0.0579 (16)0.0037 (13)0.0038 (14)0.0287 (13)
O30.0557 (15)0.0388 (14)0.0563 (16)0.0015 (12)0.0146 (12)0.0124 (12)
O40.0520 (15)0.0466 (14)0.0513 (15)0.0080 (11)0.0220 (12)0.0199 (12)
O50.0562 (16)0.0402 (13)0.0515 (15)0.0047 (11)0.0167 (12)0.0235 (12)
O60.067 (2)0.0580 (19)0.103 (3)0.0114 (16)0.0082 (18)0.0339 (19)
N10.0592 (18)0.0418 (16)0.0434 (17)0.0029 (14)0.0145 (14)0.0205 (14)
N20.0515 (17)0.0464 (17)0.0534 (18)0.0085 (14)0.0170 (14)0.0319 (15)
C10.069 (3)0.068 (3)0.053 (2)0.003 (2)0.009 (2)0.029 (2)
C20.069 (3)0.081 (3)0.054 (3)0.016 (2)0.005 (2)0.017 (2)
C30.081 (3)0.051 (3)0.074 (3)0.017 (2)0.021 (3)0.007 (2)
C40.077 (3)0.039 (2)0.076 (3)0.004 (2)0.030 (2)0.022 (2)
C50.059 (2)0.0346 (17)0.049 (2)0.0082 (16)0.0263 (17)0.0172 (16)
C60.056 (2)0.0342 (17)0.049 (2)0.0139 (15)0.0266 (16)0.0217 (16)
C70.086 (3)0.042 (2)0.070 (3)0.018 (2)0.022 (2)0.035 (2)
C80.098 (4)0.070 (3)0.077 (3)0.038 (3)0.028 (3)0.052 (3)
C90.062 (3)0.096 (4)0.070 (3)0.024 (2)0.013 (2)0.055 (3)
C100.055 (2)0.068 (3)0.061 (2)0.003 (2)0.0082 (19)0.039 (2)
C110.0433 (19)0.046 (2)0.0403 (19)0.0037 (15)0.0017 (15)0.0239 (16)
C120.0403 (18)0.0452 (19)0.0414 (18)0.0000 (15)0.0054 (14)0.0242 (16)
C130.054 (2)0.046 (2)0.047 (2)0.0007 (17)0.0046 (16)0.0233 (17)
C140.073 (3)0.060 (3)0.070 (3)0.005 (2)0.003 (2)0.043 (2)
C150.089 (3)0.101 (4)0.068 (3)0.004 (3)0.011 (3)0.062 (3)
C160.085 (3)0.094 (4)0.052 (3)0.019 (3)0.023 (2)0.039 (3)
C170.065 (2)0.063 (2)0.050 (2)0.013 (2)0.0140 (19)0.029 (2)
C180.054 (2)0.0401 (19)0.0352 (17)0.0090 (16)0.0113 (15)0.0210 (15)
C190.0467 (19)0.0383 (18)0.0370 (17)0.0070 (15)0.0073 (14)0.0205 (15)
C200.048 (2)0.048 (2)0.056 (2)0.0049 (17)0.0157 (17)0.0176 (18)
C210.055 (2)0.065 (3)0.066 (3)0.018 (2)0.023 (2)0.020 (2)
C220.073 (3)0.047 (2)0.057 (2)0.019 (2)0.014 (2)0.0108 (19)
C230.060 (3)0.041 (2)0.065 (3)0.0002 (18)0.006 (2)0.0072 (19)
C240.047 (2)0.049 (2)0.057 (2)0.0034 (17)0.0121 (17)0.0182 (19)
Geometric parameters (Å, º) top
Cd1—O12.275 (2)C7—H70.9300
Cd1—O22.681 (3)C8—C91.375 (7)
Cd1—O32.408 (3)C8—H80.9300
Cd1—O42.394 (2)C9—C101.375 (6)
Cd1—O52.330 (3)C9—H90.9300
Cd1—N12.326 (3)C10—H100.9300
Cd1—N22.327 (3)C11—C121.500 (5)
C11—O11.279 (4)C12—C171.378 (5)
C11—O21.234 (4)C12—C131.387 (5)
C18—O31.259 (4)C13—C141.379 (5)
C18—O41.254 (4)C13—H130.9300
O5—H5A0.84 (3)C14—C151.367 (7)
O5—H5B0.839 (10)C14—H140.9300
O6—H6A0.86 (3)C15—C161.380 (7)
O6—H6B0.855 (10)C15—H150.9300
N1—C51.336 (5)C16—C171.374 (6)
N1—C11.344 (5)C16—H160.9300
N2—C101.335 (5)C17—H170.9300
N2—C61.344 (4)C18—C191.497 (5)
C1—C21.369 (6)C19—C241.377 (5)
C1—H10.9300C19—C201.379 (5)
C2—C31.364 (7)C20—C211.381 (5)
C2—H20.9300C20—H200.9300
C3—C41.368 (7)C21—C221.371 (6)
C3—H30.9300C21—H210.9300
C4—C51.391 (5)C22—C231.365 (6)
C4—H40.9300C22—H220.9300
C5—C61.479 (5)C23—C241.386 (5)
C6—C71.387 (5)C23—H230.9300
C7—C81.361 (6)C24—H240.9300
O1—Cd1—O251.87 (8)C6—C7—H7120.1
O1—Cd1—O391.43 (9)C7—C8—C9119.8 (4)
O1—Cd1—O486.10 (9)C7—C8—H8120.1
O1—Cd1—O591.41 (9)C9—C8—H8120.1
O1—Cd1—N1108.22 (10)C10—C9—C8118.0 (4)
O1—Cd1—N2173.89 (9)C10—C9—H9121.0
O3—Cd1—O2136.79 (9)C8—C9—H9121.0
O4—Cd1—O2130.05 (8)N2—C10—C9122.7 (4)
O5—Cd1—O273.92 (9)N2—C10—H10118.6
N1—Cd1—O281.42 (9)C9—C10—H10118.6
N2—Cd1—O2122.23 (9)O2—C11—O1122.0 (3)
O4—Cd1—O354.23 (8)O2—C11—C12120.7 (3)
O5—Cd1—O3136.58 (9)O1—C11—C12117.3 (3)
N1—Cd1—O391.83 (10)C17—C12—C13118.8 (3)
N2—Cd1—O394.59 (10)C17—C12—C11119.7 (3)
O5—Cd1—O482.78 (9)C13—C12—C11121.4 (3)
N1—Cd1—O4144.16 (9)C14—C13—C12120.5 (4)
N2—Cd1—O498.24 (10)C14—C13—H13119.7
N1—Cd1—O5127.92 (10)C12—C13—H13119.7
N2—Cd1—O584.92 (10)C15—C14—C13120.0 (4)
N1—Cd1—N270.62 (11)C15—C14—H14120.0
C11—O1—Cd1102.0 (2)C13—C14—H14120.0
C11—O2—Cd184.1 (2)C14—C15—C16120.0 (4)
C18—O3—Cd191.7 (2)C14—C15—H15120.0
C18—O4—Cd192.5 (2)C16—C15—H15120.0
Cd1—O5—H5A111 (2)C17—C16—C15120.0 (4)
Cd1—O5—H5B114 (3)C17—C16—H16120.0
H5A—O5—H5B110.6 (17)C15—C16—H16120.0
H6A—O6—H6B106.4 (16)C16—C17—C12120.6 (4)
C5—N1—C1119.4 (3)C16—C17—H17119.7
C5—N1—Cd1117.9 (2)C12—C17—H17119.7
C1—N1—Cd1122.7 (3)O4—C18—O3121.1 (3)
C10—N2—C6119.3 (3)O4—C18—C19119.4 (3)
C10—N2—Cd1123.1 (2)O3—C18—C19119.5 (3)
C6—N2—Cd1117.5 (2)O4—C18—Cd160.43 (18)
N1—C1—C2122.0 (4)O3—C18—Cd161.05 (18)
N1—C1—H1119.0C19—C18—Cd1174.6 (2)
C2—C1—H1119.0C24—C19—C20118.9 (3)
C3—C2—C1119.1 (4)C24—C19—C18120.1 (3)
C3—C2—H2120.4C20—C19—C18120.9 (3)
C1—C2—H2120.4C19—C20—C21120.5 (4)
C2—C3—C4119.3 (4)C19—C20—H20119.7
C2—C3—H3120.3C21—C20—H20119.7
C4—C3—H3120.3C22—C21—C20120.2 (4)
C3—C4—C5119.7 (4)C22—C21—H21119.9
C3—C4—H4120.2C20—C21—H21119.9
C5—C4—H4120.2C23—C22—C21119.6 (4)
N1—C5—C4120.5 (4)C23—C22—H22120.2
N1—C5—C6116.9 (3)C21—C22—H22120.2
C4—C5—C6122.6 (4)C22—C23—C24120.4 (4)
N2—C6—C7120.3 (4)C22—C23—H23119.8
N2—C6—C5116.8 (3)C24—C23—H23119.8
C7—C6—C5122.9 (3)C19—C24—C23120.2 (4)
C8—C7—C6119.9 (4)C19—C24—H24119.9
C8—C7—H7120.1C23—C24—H24119.9
N1—Cd1—O1—C1164.1 (2)C3—C4—C5—C6179.1 (4)
O5—Cd1—O1—C1166.9 (2)C10—N2—C6—C70.3 (5)
O4—Cd1—O1—C11149.5 (2)Cd1—N2—C6—C7176.6 (3)
O3—Cd1—O1—C11156.5 (2)C10—N2—C6—C5180.0 (3)
O2—Cd1—O1—C111.31 (19)Cd1—N2—C6—C53.7 (4)
C18—Cd1—O1—C11176.7 (2)N1—C5—C6—N20.3 (5)
O1—Cd1—O2—C111.3 (2)C4—C5—C6—N2180.0 (3)
N1—Cd1—O2—C11122.7 (2)N1—C5—C6—C7179.5 (3)
N2—Cd1—O2—C11176.8 (2)C4—C5—C6—C70.3 (6)
O5—Cd1—O2—C11103.7 (2)N2—C6—C7—C81.7 (6)
O4—Cd1—O2—C1138.1 (2)C5—C6—C7—C8178.5 (4)
O3—Cd1—O2—C1139.2 (3)C6—C7—C8—C92.2 (7)
C18—Cd1—O2—C111.7 (3)C7—C8—C9—C101.2 (7)
O1—Cd1—O3—C1880.3 (2)C6—N2—C10—C90.7 (6)
N1—Cd1—O3—C18171.4 (2)Cd1—N2—C10—C9175.4 (3)
N2—Cd1—O3—C18100.7 (2)C8—C9—C10—N20.3 (7)
O5—Cd1—O3—C1813.3 (3)Cd1—O2—C11—O12.2 (3)
O4—Cd1—O3—C183.87 (18)Cd1—O2—C11—C12177.3 (3)
O2—Cd1—O3—C18109.2 (2)Cd1—O1—C11—O22.7 (4)
O1—Cd1—O4—C1890.7 (2)Cd1—O1—C11—C12176.9 (2)
N1—Cd1—O4—C1825.5 (3)O2—C11—C12—C177.0 (5)
N2—Cd1—O4—C1893.6 (2)O1—C11—C12—C17172.6 (3)
O5—Cd1—O4—C18177.4 (2)O2—C11—C12—C13171.2 (3)
O3—Cd1—O4—C183.88 (18)O1—C11—C12—C139.2 (5)
O2—Cd1—O4—C18120.73 (19)C17—C12—C13—C140.4 (6)
O1—Cd1—N1—C5169.4 (2)C11—C12—C13—C14178.7 (3)
N2—Cd1—N1—C54.3 (2)C12—C13—C14—C150.4 (6)
O5—Cd1—N1—C562.6 (3)C13—C14—C15—C161.0 (7)
O4—Cd1—N1—C581.2 (3)C14—C15—C16—C170.9 (8)
O3—Cd1—N1—C598.5 (3)C15—C16—C17—C120.1 (7)
O2—Cd1—N1—C5124.4 (3)C13—C12—C17—C160.6 (6)
C18—Cd1—N1—C594.1 (3)C11—C12—C17—C16178.8 (4)
O1—Cd1—N1—C17.8 (3)Cd1—O4—C18—O37.1 (3)
N2—Cd1—N1—C1178.5 (3)Cd1—O4—C18—C19173.8 (3)
O5—Cd1—N1—C1114.6 (3)Cd1—O3—C18—O47.0 (3)
O4—Cd1—N1—C1101.7 (3)Cd1—O3—C18—C19173.8 (3)
O3—Cd1—N1—C184.3 (3)O1—Cd1—C18—O487.6 (2)
O2—Cd1—N1—C152.8 (3)N1—Cd1—C18—O4163.32 (19)
C18—Cd1—N1—C188.7 (3)N2—Cd1—C18—O490.6 (2)
N1—Cd1—N2—C10179.7 (3)O5—Cd1—C18—O42.8 (2)
O5—Cd1—N2—C1047.1 (3)O3—Cd1—C18—O4173.1 (3)
O4—Cd1—N2—C1034.9 (3)O2—Cd1—C18—O485.2 (2)
O3—Cd1—N2—C1089.4 (3)O1—Cd1—C18—O399.3 (2)
O2—Cd1—N2—C10114.4 (3)N1—Cd1—C18—O39.8 (2)
C18—Cd1—N2—C1062.3 (3)N2—Cd1—C18—O382.5 (2)
N1—Cd1—N2—C64.1 (2)O5—Cd1—C18—O3170.35 (19)
O5—Cd1—N2—C6129.1 (3)O4—Cd1—C18—O3173.1 (3)
O4—Cd1—N2—C6148.9 (2)O2—Cd1—C18—O3101.7 (2)
O3—Cd1—N2—C694.5 (2)O4—C18—C19—C240.9 (5)
O2—Cd1—N2—C661.8 (3)O3—C18—C19—C24178.3 (3)
C18—Cd1—N2—C6121.5 (2)O4—C18—C19—C20179.9 (3)
C5—N1—C1—C21.5 (6)O3—C18—C19—C200.7 (5)
Cd1—N1—C1—C2175.7 (3)C24—C19—C20—C211.2 (6)
N1—C1—C2—C31.3 (7)C18—C19—C20—C21177.9 (4)
C1—C2—C3—C40.7 (7)C19—C20—C21—C220.6 (7)
C2—C3—C4—C50.4 (7)C20—C21—C22—C230.1 (7)
C1—N1—C5—C41.1 (5)C21—C22—C23—C240.0 (7)
Cd1—N1—C5—C4176.2 (3)C20—C19—C24—C231.3 (6)
C1—N1—C5—C6178.7 (3)C18—C19—C24—C23177.8 (4)
Cd1—N1—C5—C64.1 (4)C22—C23—C24—C190.7 (7)
C3—C4—C5—N10.6 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O4i0.84 (3)2.00 (2)2.765 (3)151 (3)
O5—H5B···O1i0.84 (1)2.08 (2)2.829 (4)149 (3)
O6—H6A···O10.86 (3)2.15 (3)2.975 (4)163 (3)
O6—H6B···O3ii0.86 (1)1.99 (1)2.837 (4)174 (4)
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1, z+1.
 

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