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In the mononuclear title compound, [Cd(C8H5O3)2(C10H8N2)(H2O)]·H2O, the Cd atom is O,O′-chelated by two 4-formyl­benzoate monoanions and N,N′-chelated by 2,2′-bipyridine. It is also coordinated by a water mol­ecule in a monocapped trigonal-prismatic geometry. The coordinated and solvent water mol­ecules and O atoms of the monoanions engage in hydrogen bonding, resulting in a chain running along the b axis of the monoclinic unit cell.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680705115X/ng2340sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680705115X/ng2340Isup2.hkl
Contains datablock I

CCDC reference: 667208

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.028
  • wR factor = 0.066
  • Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O1 .. 15.57 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O4 .. 13.29 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O5 .. 16.58 su
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C1 .. 5.08 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.06 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

An earlier report (Deng et al., 2007) detailed the crystal structure of cadmium phenanthroline adduct of 4-FBAH; the CdII atom is six-coordinated and the 4-FBA- ligands act in both monodendate and chelating modes. Replacing the N-heterocycle by 2,2'-bipy furnishes the title compound as a monohydrated complex (Fig. 1) whose metal centre is seven-coordinate. It displays a mono-capped triangonal prismatic geometry (Fig. 2). The 4-FBA- ligand is chelating. Hydrogen-bonding interactions between the water molecules and O atoms of 4-FBA- ligands link the mononuclear complex into a chain structure along the b axis (Fig.3).

Related literature top

For the related cadmium phenanthroline adduct, see Deng et al. (2007).

Experimental top

Cadmium(II) diacetate dihydrate (2.66 g, 10 mmol) was added to an H2O/EtOH solution (1:1 v/v) of 4-formylbenzoic acid (3.00 g, 20 mmol) and 2,2'-bipydine (1.56 g, 10 mmol). Sodium hydroxide (0.1 M) was added dropwise until the solution registered a pH of 5. Colorless single crystals separated from the filtered solution after several days. CH&N analysis. Calc. for C26H22N2O8Cd: C 51.80, H 3.68, N 4.65. Found: C 51.85, H 3.64, N 4.61.

Refinement top

Carbon-bound H atoms were placed in calculated positions, with C—H = 0.93 and Uiso(H) = 1.2Ueq(C), and were included in the refinement in the riding model approximation. The H atoms of water molecules were located in difference Fourier maps and refined with the O—H and H···H distance restraints to 0.85 (1) and 1.39 (1) Å, and with Uiso(H) = 1.5Ueq(O).

Structure description top

An earlier report (Deng et al., 2007) detailed the crystal structure of cadmium phenanthroline adduct of 4-FBAH; the CdII atom is six-coordinated and the 4-FBA- ligands act in both monodendate and chelating modes. Replacing the N-heterocycle by 2,2'-bipy furnishes the title compound as a monohydrated complex (Fig. 1) whose metal centre is seven-coordinate. It displays a mono-capped triangonal prismatic geometry (Fig. 2). The 4-FBA- ligand is chelating. Hydrogen-bonding interactions between the water molecules and O atoms of 4-FBA- ligands link the mononuclear complex into a chain structure along the b axis (Fig.3).

For the related cadmium phenanthroline adduct, see Deng et al. (2007).

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound with 30% probability ellipsoid for the non-H atoms. Dashed lines indicate O—H···O hydrogen bonds.
[Figure 2] Fig. 2. The coordination polyhedron of the Cd atom in (I).
[Figure 3] Fig. 3. Chain structure of the title complex along the b axis formed by hydrogen-bonding interactions, with the O—H···O hydrogen bonds denoted by dashed lines. H atoms not involved in hydrogen bonding and carbon atoms of 2,2-bipy ligand have been omitted.
Aqua(2,2'-bipyridine-κ2N,N')bis(4-formylbenzoato-κ2O,O')cadmium(II) monohydrate top
Crystal data top
[Cd(C8H5O3)2(C10H8N2)(H2O)]·H2OF(000) = 1216
Mr = 602.86Dx = 1.610 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 18668 reflections
a = 23.878 (5) Åθ = 3.1–27.4°
b = 6.3586 (13) ŵ = 0.93 mm1
c = 17.048 (3) ÅT = 295 K
β = 106.10 (3)°Prism, colourless
V = 2486.8 (9) Å30.28 × 0.21 × 0.16 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
5636 independent reflections
Radiation source: fine-focus sealed tube4810 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 3030
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 88
Tmin = 0.780, Tmax = 0.865l = 2220
22518 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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.0255P)2 + 1.4537P]
where P = (Fo2 + 2Fc2)/3
5636 reflections(Δ/σ)max = 0.002
346 parametersΔρmax = 0.56 e Å3
6 restraintsΔρmin = 0.34 e Å3
Crystal data top
[Cd(C8H5O3)2(C10H8N2)(H2O)]·H2OV = 2486.8 (9) Å3
Mr = 602.86Z = 4
Monoclinic, P21/cMo Kα radiation
a = 23.878 (5) ŵ = 0.93 mm1
b = 6.3586 (13) ÅT = 295 K
c = 17.048 (3) Å0.28 × 0.21 × 0.16 mm
β = 106.10 (3)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer
5636 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
4810 reflections with I > 2σ(I)
Tmin = 0.780, Tmax = 0.865Rint = 0.030
22518 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0286 restraints
wR(F2) = 0.066H atoms treated by a mixture of independent and constrained refinement
S = 1.08Δρmax = 0.56 e Å3
5636 reflectionsΔρmin = 0.34 e Å3
346 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.761606 (7)0.55282 (2)0.604765 (9)0.03165 (6)
O1W0.76278 (8)0.2404 (3)0.67240 (12)0.0517 (5)
H1W10.7304 (7)0.194 (4)0.676 (2)0.078*
H1W20.7864 (9)0.140 (3)0.674 (2)0.078*
O2W0.67003 (10)0.0390 (3)0.69629 (17)0.0674 (6)
H2W10.6537 (17)0.045 (5)0.7343 (18)0.101*
H2W20.6727 (17)0.088 (2)0.682 (2)0.101*
O10.65529 (8)0.4099 (3)0.54083 (12)0.0519 (5)
O20.67947 (7)0.6319 (3)0.64420 (11)0.0473 (4)
O30.39562 (10)0.5381 (4)0.68703 (16)0.0770 (7)
O40.85797 (9)0.5509 (3)0.69981 (13)0.0623 (6)
O50.81462 (7)0.8555 (3)0.67383 (12)0.0557 (5)
O61.06983 (12)1.3180 (4)0.92916 (16)0.0933 (8)
N10.73508 (8)0.7714 (3)0.48969 (11)0.0349 (4)
N20.79677 (8)0.4103 (3)0.50210 (11)0.0330 (4)
C10.64311 (10)0.5109 (4)0.59560 (15)0.0406 (5)
C20.58314 (10)0.4899 (4)0.60830 (15)0.0419 (5)
C30.56186 (12)0.6386 (6)0.6514 (2)0.0678 (9)
H30.58460.75470.67280.081*
C40.50721 (13)0.6178 (6)0.6633 (2)0.0691 (9)
H40.49350.71960.69250.083*
C50.47330 (11)0.4472 (5)0.63218 (17)0.0489 (6)
C60.49400 (12)0.2990 (5)0.5880 (2)0.0605 (8)
H60.47100.18360.56620.073*
C70.54863 (11)0.3205 (5)0.57593 (18)0.0541 (7)
H70.56210.22010.54580.065*
C80.41517 (12)0.4242 (5)0.6460 (2)0.0630 (8)
H80.39220.31210.62070.076*
C90.85734 (10)0.7444 (4)0.70981 (14)0.0405 (5)
C100.90945 (9)0.8480 (4)0.76737 (14)0.0361 (5)
C110.92337 (11)1.0556 (4)0.75503 (16)0.0423 (5)
H110.90021.13160.71140.051*
C120.97161 (11)1.1490 (4)0.80751 (16)0.0465 (6)
H120.98121.28700.79860.056*
C131.00575 (10)1.0371 (4)0.87349 (17)0.0457 (6)
C140.99173 (11)0.8306 (4)0.88568 (17)0.0513 (6)
H141.01450.75530.92980.062*
C150.94405 (11)0.7359 (4)0.83257 (16)0.0454 (6)
H150.93520.59660.84060.054*
C161.05622 (13)1.1379 (6)0.9315 (2)0.0645 (8)
H161.07921.05480.97300.077*
C170.70356 (11)0.9470 (4)0.48623 (16)0.0429 (5)
H170.69420.99080.53310.051*
C180.68434 (12)1.0655 (4)0.41651 (17)0.0494 (6)
H180.66241.18650.41610.059*
C190.69833 (13)1.0009 (4)0.34751 (17)0.0500 (6)
H190.68571.07740.29930.060*
C200.73139 (11)0.8216 (4)0.35019 (14)0.0438 (6)
H200.74160.77680.30400.053*
C210.74927 (9)0.7089 (3)0.42260 (13)0.0325 (4)
C220.78480 (9)0.5124 (3)0.43018 (13)0.0311 (4)
C230.80441 (11)0.4359 (4)0.36645 (15)0.0428 (6)
H230.79640.50920.31740.051*
C240.83584 (11)0.2510 (4)0.37576 (16)0.0472 (6)
H240.84850.19720.33290.057*
C250.84809 (11)0.1478 (4)0.44941 (15)0.0451 (6)
H250.86960.02370.45760.054*
C260.82783 (10)0.2323 (4)0.51076 (14)0.0408 (5)
H260.83610.16240.56060.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03319 (9)0.03734 (9)0.02606 (8)0.00243 (7)0.01094 (6)0.00048 (7)
O1W0.0478 (10)0.0509 (10)0.0589 (11)0.0039 (8)0.0190 (9)0.0167 (10)
O2W0.0700 (14)0.0525 (11)0.0972 (19)0.0107 (11)0.0524 (13)0.0017 (12)
O10.0484 (10)0.0616 (11)0.0518 (11)0.0034 (9)0.0242 (8)0.0124 (9)
O20.0363 (8)0.0622 (11)0.0465 (10)0.0096 (8)0.0167 (7)0.0118 (9)
O30.0558 (13)0.1004 (18)0.0884 (18)0.0093 (12)0.0427 (12)0.0183 (14)
O40.0636 (12)0.0451 (11)0.0648 (13)0.0172 (9)0.0045 (10)0.0019 (10)
O50.0371 (9)0.0670 (12)0.0555 (11)0.0047 (9)0.0004 (8)0.0118 (10)
O60.0939 (18)0.0898 (18)0.0856 (18)0.0442 (16)0.0074 (14)0.0313 (15)
N10.0409 (10)0.0330 (9)0.0307 (9)0.0005 (8)0.0098 (8)0.0010 (8)
N20.0357 (9)0.0369 (10)0.0266 (9)0.0004 (8)0.0090 (7)0.0026 (8)
C10.0372 (12)0.0481 (13)0.0396 (13)0.0018 (10)0.0160 (10)0.0017 (11)
C20.0337 (11)0.0537 (14)0.0391 (13)0.0040 (11)0.0115 (10)0.0035 (11)
C30.0487 (15)0.082 (2)0.082 (2)0.0246 (16)0.0342 (15)0.0409 (19)
C40.0489 (16)0.091 (2)0.077 (2)0.0111 (16)0.0333 (15)0.0319 (19)
C50.0356 (12)0.0637 (17)0.0491 (15)0.0037 (12)0.0147 (11)0.0068 (13)
C60.0457 (15)0.0585 (17)0.078 (2)0.0136 (13)0.0180 (14)0.0069 (16)
C70.0466 (14)0.0538 (16)0.0648 (17)0.0038 (13)0.0202 (13)0.0095 (14)
C80.0416 (14)0.076 (2)0.073 (2)0.0041 (14)0.0192 (14)0.0151 (17)
C90.0381 (12)0.0498 (14)0.0348 (12)0.0104 (11)0.0121 (10)0.0062 (11)
C100.0325 (11)0.0389 (12)0.0377 (11)0.0019 (10)0.0113 (9)0.0044 (11)
C110.0407 (12)0.0415 (13)0.0433 (13)0.0003 (11)0.0095 (10)0.0011 (11)
C120.0462 (13)0.0380 (12)0.0572 (15)0.0073 (11)0.0176 (12)0.0089 (12)
C130.0345 (12)0.0512 (14)0.0504 (15)0.0048 (11)0.0104 (10)0.0147 (12)
C140.0443 (13)0.0539 (16)0.0487 (14)0.0042 (12)0.0015 (11)0.0008 (13)
C150.0466 (13)0.0376 (12)0.0493 (14)0.0028 (11)0.0089 (11)0.0003 (11)
C160.0487 (16)0.075 (2)0.0651 (19)0.0121 (16)0.0086 (14)0.0249 (18)
C170.0511 (14)0.0392 (12)0.0390 (13)0.0011 (11)0.0134 (11)0.0082 (11)
C180.0565 (15)0.0361 (13)0.0511 (15)0.0085 (11)0.0075 (12)0.0001 (12)
C190.0643 (17)0.0387 (13)0.0408 (14)0.0054 (12)0.0042 (12)0.0088 (11)
C200.0602 (15)0.0414 (13)0.0293 (11)0.0013 (12)0.0114 (10)0.0037 (10)
C210.0374 (11)0.0316 (10)0.0282 (10)0.0065 (9)0.0086 (8)0.0023 (9)
C220.0339 (10)0.0320 (10)0.0283 (10)0.0039 (9)0.0099 (8)0.0007 (9)
C230.0563 (15)0.0446 (13)0.0314 (11)0.0053 (12)0.0187 (10)0.0058 (10)
C240.0546 (15)0.0504 (14)0.0415 (13)0.0092 (12)0.0215 (11)0.0028 (12)
C250.0454 (13)0.0430 (13)0.0484 (14)0.0117 (11)0.0151 (11)0.0025 (12)
C260.0417 (12)0.0451 (13)0.0355 (12)0.0065 (11)0.0102 (10)0.0093 (11)
Geometric parameters (Å, º) top
Cd1—O1W2.2930 (18)C7—H70.9300
Cd1—O22.2983 (17)C8—H80.9300
Cd1—N22.3248 (19)C9—C101.506 (3)
Cd1—N12.3438 (19)C10—C151.385 (3)
Cd1—O42.419 (2)C10—C111.391 (3)
Cd1—O52.422 (2)C11—C121.381 (3)
Cd1—O12.6312 (19)C11—H110.9300
O1W—H1W10.85 (3)C12—C131.388 (4)
O1W—H1W20.85 (4)C12—H120.9300
O2W—H2W10.85 (4)C13—C141.385 (4)
O2W—H2W20.85 (3)C13—C161.476 (4)
O1—C11.233 (3)C14—C151.381 (3)
O2—C11.278 (3)C14—H140.9300
O3—C81.188 (4)C15—H150.9300
O4—C91.242 (3)C16—H160.9300
O5—C91.253 (3)C17—C181.374 (4)
O6—C161.194 (4)C17—H170.9300
N1—C171.339 (3)C18—C191.372 (4)
N1—C211.340 (3)C18—H180.9300
N2—C261.339 (3)C19—C201.381 (4)
N2—C221.346 (3)C19—H190.9300
C1—C21.512 (3)C20—C211.388 (3)
C2—C71.375 (4)C20—H200.9300
C2—C31.378 (4)C21—C221.496 (3)
C3—C41.382 (4)C22—C231.385 (3)
C3—H30.9300C23—C241.380 (3)
C4—C51.369 (4)C23—H230.9300
C4—H40.9300C24—C251.375 (3)
C5—C61.380 (4)C24—H240.9300
C5—C81.478 (4)C25—C261.378 (3)
C6—C71.383 (4)C25—H250.9300
C6—H60.9300C26—H260.9300
O1W—Cd1—O286.27 (7)O3—C8—H8117.5
O1W—Cd1—N294.83 (7)C5—C8—H8117.5
O2—Cd1—N2145.20 (6)O4—C9—O5122.0 (2)
O1W—Cd1—N1153.83 (7)O4—C9—C10118.9 (2)
O2—Cd1—N193.47 (7)O5—C9—C10119.0 (2)
N2—Cd1—N170.81 (6)C15—C10—C11119.7 (2)
O1W—Cd1—O477.42 (7)C15—C10—C9119.9 (2)
O2—Cd1—O4122.37 (7)C11—C10—C9120.4 (2)
N2—Cd1—O491.56 (8)C12—C11—C10120.1 (2)
N1—Cd1—O4123.34 (7)C12—C11—H11120.0
O1W—Cd1—O5120.81 (7)C10—C11—H11120.0
O2—Cd1—O593.28 (6)C11—C12—C13120.1 (2)
N2—Cd1—O5115.25 (7)C11—C12—H12120.0
N1—Cd1—O585.35 (7)C13—C12—H12120.0
O4—Cd1—O553.60 (6)C14—C13—C12119.7 (2)
O1W—Cd1—O177.58 (7)C14—C13—C16119.8 (3)
O2—Cd1—O152.65 (6)C12—C13—C16120.4 (3)
N2—Cd1—O193.55 (6)C15—C14—C13120.3 (2)
N1—Cd1—O181.51 (7)C15—C14—H14119.9
O4—Cd1—O1154.81 (6)C13—C14—H14119.9
O5—Cd1—O1142.17 (6)C14—C15—C10120.1 (2)
Cd1—O1W—H1W1117 (2)C14—C15—H15119.9
Cd1—O1W—H1W2126 (2)C10—C15—H15119.9
H1W1—O1W—H1W2110.2 (16)O6—C16—C13125.0 (3)
H2W1—O2W—H2W2110.6 (17)O6—C16—H16117.5
C1—O1—Cd184.80 (15)C13—C16—H16117.5
C1—O2—Cd199.20 (15)N1—C17—C18123.0 (2)
C9—O4—Cd192.39 (16)N1—C17—H17118.5
C9—O5—Cd191.97 (16)C18—C17—H17118.5
C17—N1—C21118.8 (2)C19—C18—C17118.4 (2)
C17—N1—Cd1123.34 (16)C19—C18—H18120.8
C21—N1—Cd1117.69 (14)C17—C18—H18120.8
C26—N2—C22118.64 (19)C18—C19—C20119.5 (2)
C26—N2—Cd1123.46 (15)C18—C19—H19120.3
C22—N2—Cd1117.90 (14)C20—C19—H19120.3
O1—C1—O2123.0 (2)C19—C20—C21119.2 (2)
O1—C1—C2119.6 (2)C19—C20—H20120.4
O2—C1—C2117.4 (2)C21—C20—H20120.4
C7—C2—C3118.9 (2)N1—C21—C20121.2 (2)
C7—C2—C1119.8 (2)N1—C21—C22116.48 (19)
C3—C2—C1121.3 (2)C20—C21—C22122.4 (2)
C2—C3—C4121.1 (3)N2—C22—C23120.8 (2)
C2—C3—H3119.5N2—C22—C21116.98 (19)
C4—C3—H3119.5C23—C22—C21122.2 (2)
C5—C4—C3120.0 (3)C24—C23—C22120.0 (2)
C5—C4—H4120.0C24—C23—H23120.0
C3—C4—H4120.0C22—C23—H23120.0
C4—C5—C6119.3 (3)C25—C24—C23118.9 (2)
C4—C5—C8119.8 (3)C25—C24—H24120.6
C6—C5—C8120.9 (3)C23—C24—H24120.6
C5—C6—C7120.6 (3)C24—C25—C26118.5 (2)
C5—C6—H6119.7C24—C25—H25120.8
C7—C6—H6119.7C26—C25—H25120.8
C2—C7—C6120.2 (3)N2—C26—C25123.1 (2)
C2—C7—H7119.9N2—C26—H26118.4
C6—C7—H7119.9C25—C26—H26118.4
O3—C8—C5125.0 (3)
O1W—Cd1—O1—C191.39 (16)C1—C2—C3—C4179.5 (3)
O2—Cd1—O1—C13.45 (15)C2—C3—C4—C50.1 (6)
N2—Cd1—O1—C1174.44 (15)C3—C4—C5—C60.9 (5)
N1—Cd1—O1—C1104.45 (16)C3—C4—C5—C8179.2 (3)
O4—Cd1—O1—C184.2 (2)C4—C5—C6—C70.7 (5)
O5—Cd1—O1—C133.5 (2)C8—C5—C6—C7179.4 (3)
O1W—Cd1—O2—C173.86 (16)C3—C2—C7—C61.2 (4)
N2—Cd1—O2—C119.2 (2)C1—C2—C7—C6179.3 (3)
N1—Cd1—O2—C179.92 (16)C5—C6—C7—C20.4 (5)
O4—Cd1—O2—C1146.42 (15)C4—C5—C8—O34.5 (5)
O5—Cd1—O2—C1165.45 (16)C6—C5—C8—O3175.5 (3)
O1—Cd1—O2—C13.35 (14)Cd1—O4—C9—O50.1 (3)
O1W—Cd1—O4—C9144.78 (18)Cd1—O4—C9—C10179.72 (19)
O2—Cd1—O4—C967.51 (18)Cd1—O5—C9—O40.1 (3)
N2—Cd1—O4—C9120.62 (17)Cd1—O5—C9—C10179.72 (19)
N1—Cd1—O4—C952.7 (2)O4—C9—C10—C1528.3 (4)
O5—Cd1—O4—C90.05 (15)O5—C9—C10—C15151.4 (2)
O1—Cd1—O4—C9137.63 (16)O4—C9—C10—C11151.2 (3)
O1W—Cd1—O5—C941.05 (17)O5—C9—C10—C1129.2 (3)
O2—Cd1—O5—C9128.66 (15)C15—C10—C11—C120.2 (4)
N2—Cd1—O5—C971.88 (16)C9—C10—C11—C12179.3 (2)
N1—Cd1—O5—C9138.11 (15)C10—C11—C12—C131.1 (4)
O4—Cd1—O5—C90.05 (15)C11—C12—C13—C141.0 (4)
O1—Cd1—O5—C9152.14 (14)C11—C12—C13—C16177.9 (3)
O1W—Cd1—N1—C17119.2 (2)C12—C13—C14—C150.0 (4)
O2—Cd1—N1—C1730.57 (18)C16—C13—C14—C15178.9 (3)
N2—Cd1—N1—C17178.78 (19)C13—C14—C15—C100.9 (4)
O4—Cd1—N1—C17102.43 (19)C11—C10—C15—C140.8 (4)
O5—Cd1—N1—C1762.44 (18)C9—C10—C15—C14179.8 (2)
O1—Cd1—N1—C1781.99 (18)C14—C13—C16—O6175.4 (3)
O1W—Cd1—N1—C2156.5 (2)C12—C13—C16—O63.6 (5)
O2—Cd1—N1—C21145.07 (16)C21—N1—C17—C180.8 (4)
N2—Cd1—N1—C213.14 (15)Cd1—N1—C17—C18174.77 (19)
O4—Cd1—N1—C2181.93 (17)N1—C17—C18—C190.2 (4)
O5—Cd1—N1—C21121.92 (16)C17—C18—C19—C200.5 (4)
O1—Cd1—N1—C2193.65 (16)C18—C19—C20—C210.7 (4)
O1W—Cd1—N2—C2623.32 (18)C17—N1—C21—C200.6 (3)
O2—Cd1—N2—C26113.74 (19)Cd1—N1—C21—C20175.21 (17)
N1—Cd1—N2—C26179.12 (19)C17—N1—C21—C22179.7 (2)
O4—Cd1—N2—C2654.18 (18)Cd1—N1—C21—C224.5 (2)
O5—Cd1—N2—C26104.13 (18)C19—C20—C21—N10.1 (4)
O1—Cd1—N2—C26101.14 (18)C19—C20—C21—C22179.6 (2)
O1W—Cd1—N2—C22156.28 (15)C26—N2—C22—C230.3 (3)
O2—Cd1—N2—C2265.9 (2)Cd1—N2—C22—C23179.96 (17)
N1—Cd1—N2—C221.28 (15)C26—N2—C22—C21179.14 (19)
O4—Cd1—N2—C22126.21 (16)Cd1—N2—C22—C210.5 (2)
O5—Cd1—N2—C2276.26 (16)N1—C21—C22—N23.3 (3)
O1—Cd1—N2—C2278.46 (16)C20—C21—C22—N2176.4 (2)
Cd1—O1—C1—O25.9 (2)N1—C21—C22—C23177.2 (2)
Cd1—O1—C1—C2172.8 (2)C20—C21—C22—C233.1 (3)
Cd1—O2—C1—O16.8 (3)N2—C22—C23—C241.1 (4)
Cd1—O2—C1—C2171.87 (19)C21—C22—C23—C24178.4 (2)
O1—C1—C2—C718.1 (4)C22—C23—C24—C251.2 (4)
O2—C1—C2—C7160.6 (3)C23—C24—C25—C260.7 (4)
O1—C1—C2—C3161.4 (3)C22—N2—C26—C250.2 (3)
O2—C1—C2—C319.9 (4)Cd1—N2—C26—C25179.41 (19)
C7—C2—C3—C41.0 (5)C24—C25—C26—N20.0 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2W0.85 (3)1.85 (3)2.685 (3)167 (3)
O1W—H1W2···O5i0.85 (4)1.93 (4)2.740 (3)159 (3)
O2W—H2W1···O3ii0.85 (4)2.02 (4)2.854 (3)171 (4)
O2W—H2W2···O2i0.85 (3)1.92 (3)2.766 (3)177 (3)
Symmetry codes: (i) x, y1, z; (ii) x+1, y1/2, z+3/2.

Experimental details

Crystal data
Chemical formula[Cd(C8H5O3)2(C10H8N2)(H2O)]·H2O
Mr602.86
Crystal system, space groupMonoclinic, P21/c
Temperature (K)295
a, b, c (Å)23.878 (5), 6.3586 (13), 17.048 (3)
β (°) 106.10 (3)
V3)2486.8 (9)
Z4
Radiation typeMo Kα
µ (mm1)0.93
Crystal size (mm)0.28 × 0.21 × 0.16
Data collection
DiffractometerRigaku R-AXIS RAPID
Absorption correctionMulti-scan
(ABSCOR; Higashi, 1995)
Tmin, Tmax0.780, 0.865
No. of measured, independent and
observed [I > 2σ(I)] reflections
22518, 5636, 4810
Rint0.030
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.066, 1.08
No. of reflections5636
No. of parameters346
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.56, 0.34

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2W0.85 (3)1.85 (3)2.685 (3)167 (3)
O1W—H1W2···O5i0.85 (4)1.93 (4)2.740 (3)159 (3)
O2W—H2W1···O3ii0.85 (4)2.02 (4)2.854 (3)171 (4)
O2W—H2W2···O2i0.85 (3)1.92 (3)2.766 (3)177 (3)
Symmetry codes: (i) x, y1, z; (ii) x+1, y1/2, z+3/2.
 

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