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In the title compound, [Cd(C7H5O3)2(C12H8N2)2]·2H2O, the CdII ion is located on a twofold axis and assumes a distorted octa­hedral CdN4O2 coordination geometry, formed by two phenanthroline (phen) ligands and two 4-hydroxy­benzoate (HBA) anions. π–π stacking is observed between the parallel phen ligands of adjacent CdII complexes. One water O atom is located on a twofold axis. The other water mol­ecule is disordered over two sites.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021787/sg2036sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021787/sg2036Isup2.hkl
Contains datablock I

CCDC reference: 613812

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.033
  • wR factor = 0.108
  • Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc.
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 3 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); 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).

Bis(4-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ2N,N')cadmium(II) dihydrate top
Crystal data top
[Cd(C7H5O3)2(C12H8N2)2]·2H2OF(000) = 1592
Mr = 783.06Dx = 1.442 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 15642 reflections
a = 23.158 (11) Åθ = 2.3–25.6°
b = 9.399 (3) ŵ = 0.66 mm1
c = 16.802 (5) ÅT = 295 K
β = 99.416 (2)°Prism, colorless
V = 3608 (2) Å30.53 × 0.32 × 0.20 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4123 independent reflections
Radiation source: fine-focus sealed tube3771 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.3°
ω scansh = 3030
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1212
Tmin = 0.702, Tmax = 0.875l = 2118
17121 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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.108H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0723P)2 + 1.9122P]
where P = (Fo2 + 2Fc2)/3
4123 reflections(Δ/σ)max = 0.001
235 parametersΔρmax = 0.89 e Å3
0 restraintsΔρmin = 0.45 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*/UeqOcc. (<1)
Cd0.50000.64458 (3)0.25000.03886 (11)
C10.40389 (13)0.9116 (3)0.2379 (2)0.0568 (7)
H10.40350.90170.18280.068*
C20.36625 (15)1.0092 (4)0.2641 (3)0.0740 (10)
H20.34151.06360.22690.089*
C30.36560 (15)1.0253 (4)0.3439 (3)0.0736 (10)
H40.34011.08990.36170.088*
C40.40350 (13)0.9443 (3)0.3996 (2)0.0579 (7)
C50.40675 (18)0.9543 (4)0.4854 (2)0.0755 (10)
H50.38141.01570.50610.091*
C60.4449 (2)0.8784 (4)0.5364 (2)0.0716 (10)
H60.44580.88760.59170.086*
C70.48468 (15)0.7828 (3)0.50669 (17)0.0570 (7)
C80.52670 (19)0.7027 (4)0.55738 (18)0.0738 (10)
H80.52920.70950.61310.089*
C90.5632 (2)0.6165 (5)0.5261 (2)0.0804 (11)
H90.59130.56390.55960.096*
C100.55826 (17)0.6069 (4)0.44265 (19)0.0665 (9)
H100.58360.54650.42130.080*
C110.48255 (12)0.7676 (3)0.42311 (14)0.0436 (5)
C120.44102 (12)0.8493 (2)0.36792 (18)0.0439 (5)
C130.38388 (10)0.4761 (3)0.25277 (14)0.0410 (5)
C140.33523 (10)0.3825 (3)0.21265 (16)0.0399 (5)
C150.33649 (12)0.3228 (3)0.13729 (17)0.0487 (6)
H150.36850.34050.11170.058*
C160.29160 (12)0.2379 (3)0.09939 (16)0.0517 (6)
H160.29280.20210.04810.062*
C170.24468 (11)0.2063 (3)0.13808 (16)0.0455 (5)
C180.24310 (11)0.2618 (3)0.21406 (17)0.0478 (6)
H180.21200.23980.24060.057*
C190.28774 (12)0.3503 (3)0.25087 (18)0.0456 (6)
H190.28590.38840.30150.055*
N10.44028 (10)0.8320 (2)0.28788 (14)0.0444 (5)
N20.51916 (11)0.6798 (3)0.39205 (13)0.0479 (5)
O10.43043 (8)0.4755 (2)0.22214 (12)0.0539 (5)
O20.37743 (8)0.5486 (2)0.31302 (12)0.0513 (4)
O30.20243 (10)0.1196 (2)0.09953 (14)0.0597 (5)
H30.17970.10320.13140.080*
O1W0.50000.2117 (5)0.25000.0887 (11)
H1A0.46620.27680.23900.080*
O2A0.2680 (12)0.149 (2)0.5350 (17)0.170 (9)*0.25
H2A0.25950.08850.49760.255*0.25
H2B0.28730.10920.57560.255*0.25
O2B0.2665 (9)0.277 (2)0.5266 (12)0.140 (6)*0.25
H2C0.26520.36170.55380.210*0.25
H2D0.26290.30140.47580.210*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.03554 (15)0.04883 (16)0.03178 (14)0.0000.00419 (9)0.000
C10.0502 (15)0.0574 (16)0.0605 (17)0.0053 (13)0.0025 (12)0.0166 (14)
C20.0564 (18)0.0577 (17)0.103 (3)0.0143 (14)0.0026 (18)0.0173 (18)
C30.0585 (19)0.0589 (18)0.106 (3)0.0177 (15)0.0222 (18)0.0005 (18)
C40.0540 (16)0.0478 (14)0.0760 (19)0.0012 (12)0.0225 (14)0.0038 (13)
C50.086 (2)0.0678 (19)0.084 (2)0.0019 (18)0.047 (2)0.0214 (18)
C60.095 (3)0.072 (2)0.0555 (19)0.0023 (19)0.0349 (19)0.0121 (16)
C70.075 (2)0.0573 (16)0.0422 (13)0.0082 (14)0.0187 (13)0.0060 (12)
C80.103 (3)0.083 (2)0.0334 (14)0.003 (2)0.0053 (15)0.0021 (15)
C90.104 (3)0.088 (2)0.0424 (17)0.022 (2)0.0100 (18)0.0099 (16)
C100.074 (2)0.078 (2)0.0434 (15)0.0270 (17)0.0028 (14)0.0029 (15)
C110.0500 (13)0.0434 (12)0.0391 (12)0.0043 (10)0.0122 (10)0.0019 (10)
C120.0418 (13)0.0394 (12)0.0527 (15)0.0040 (9)0.0143 (11)0.0002 (10)
C130.0306 (11)0.0465 (12)0.0449 (12)0.0010 (9)0.0035 (9)0.0106 (10)
C140.0317 (11)0.0424 (11)0.0452 (13)0.0012 (9)0.0048 (9)0.0082 (10)
C150.0406 (13)0.0623 (15)0.0453 (13)0.0079 (11)0.0129 (10)0.0045 (12)
C160.0509 (14)0.0653 (16)0.0398 (12)0.0085 (12)0.0098 (10)0.0027 (12)
C170.0364 (12)0.0486 (13)0.0495 (14)0.0030 (10)0.0006 (10)0.0054 (11)
C180.0344 (11)0.0527 (13)0.0589 (15)0.0051 (10)0.0157 (10)0.0016 (12)
C190.0386 (12)0.0506 (13)0.0498 (14)0.0035 (10)0.0136 (11)0.0035 (10)
N10.0418 (11)0.0441 (10)0.0473 (12)0.0020 (8)0.0077 (9)0.0079 (9)
N20.0528 (13)0.0527 (11)0.0371 (11)0.0114 (10)0.0038 (9)0.0012 (9)
O10.0358 (9)0.0674 (12)0.0604 (11)0.0100 (8)0.0136 (8)0.0030 (9)
O20.0403 (9)0.0593 (11)0.0533 (10)0.0018 (8)0.0051 (8)0.0029 (9)
O30.0494 (11)0.0754 (13)0.0533 (12)0.0203 (10)0.0054 (9)0.0041 (10)
O1W0.103 (3)0.091 (3)0.076 (2)0.0000.027 (2)0.000
Geometric parameters (Å, º) top
Cd—O12.257 (2)C10—N21.327 (4)
Cd—N12.389 (2)C10—H100.9300
Cd—N22.378 (2)C11—N21.348 (3)
Cd—O1i2.257 (2)C11—C121.443 (4)
Cd—N1i2.389 (2)C12—N11.352 (4)
Cd—N2i2.378 (2)C13—O21.249 (3)
C1—N11.320 (4)C13—O11.268 (3)
C1—C21.386 (5)C13—C141.500 (3)
C1—H10.9300C14—C151.390 (4)
C2—C31.352 (6)C14—C191.394 (4)
C2—H20.9300C15—C161.380 (4)
C3—C41.398 (5)C15—H150.9300
C3—H40.9300C16—C171.387 (4)
C4—C121.410 (4)C16—H160.9300
C4—C51.433 (5)C17—O31.354 (3)
C5—C61.334 (6)C17—C181.385 (4)
C5—H50.9300C18—C191.390 (4)
C6—C71.434 (5)C18—H180.9300
C6—H60.9300C19—H190.9300
C7—C81.403 (5)O3—H30.8257
C7—C111.404 (4)O1W—H1A0.9869
C8—C91.338 (6)O2A—H2A0.8440
C8—H80.9300O2A—H2B0.8375
C9—C101.391 (5)O2B—H2C0.9192
C9—H90.9300O2B—H2D0.8738
O1—Cd—O1i90.47 (11)C8—C9—H9120.6
O1—Cd—N198.61 (8)C10—C9—H9120.6
O1—Cd—N1i152.69 (8)N2—C10—C9123.2 (3)
O1—Cd—N2108.40 (8)N2—C10—H10118.4
O1—Cd—N2i83.12 (8)C9—C10—H10118.4
N1—Cd—N1i85.02 (11)N2—C11—C7121.9 (3)
N1—Cd—N269.59 (8)N2—C11—C12118.2 (2)
N1—Cd—N2i98.27 (8)C7—C11—C12119.9 (3)
N2—Cd—N2i164.01 (12)N1—C12—C4122.9 (3)
N2—Cd—O1i83.12 (8)N1—C12—C11118.3 (2)
O1i—Cd—N1i98.61 (8)C4—C12—C11118.8 (3)
O1i—Cd—N2i108.40 (8)O2—C13—O1123.6 (2)
N1—Cd—O1i152.69 (8)O2—C13—C14120.2 (2)
N2—Cd—N1i98.27 (8)O1—C13—C14116.1 (2)
N2—Cd—N1i98.27 (8)C15—C14—C19117.9 (2)
N2i—Cd—N1i69.59 (8)C15—C14—C13121.3 (2)
N2—Cd—N1i98.27 (8)C19—C14—C13120.8 (2)
N1—C1—C2122.8 (3)C16—C15—C14121.8 (2)
N1—C1—H1118.6C16—C15—H15119.1
C2—C1—H1118.6C14—C15—H15119.1
C3—C2—C1119.9 (3)C15—C16—C17119.8 (3)
C3—C2—H2120.0C15—C16—H16120.1
C1—C2—H2120.0C17—C16—H16120.1
C2—C3—C4119.7 (3)O3—C17—C18122.8 (2)
C2—C3—H4120.2O3—C17—C16117.7 (3)
C4—C3—H4120.2C18—C17—C16119.5 (2)
C3—C4—C12116.8 (3)C17—C18—C19120.4 (2)
C3—C4—C5124.1 (3)C17—C18—H18119.8
C12—C4—C5119.1 (3)C19—C18—H18119.8
C6—C5—C4122.1 (3)C18—C19—C14120.7 (3)
C6—C5—H5118.9C18—C19—H19119.7
C4—C5—H5118.9C14—C19—H19119.7
C5—C6—C7120.5 (3)C1—N1—C12117.9 (3)
C5—C6—H6119.8C1—N1—Cd125.8 (2)
C7—C6—H6119.8C12—N1—Cd116.09 (16)
C8—C7—C11117.4 (3)C10—N2—C11118.3 (2)
C8—C7—C6123.1 (3)C10—N2—Cd124.6 (2)
C11—C7—C6119.5 (3)C11—N2—Cd116.60 (16)
C9—C8—C7120.4 (3)C13—O1—Cd122.53 (18)
C9—C8—H8119.8C17—O3—H3106.9
C7—C8—H8119.8H2A—O2A—H2B109.8
C8—C9—C10118.8 (3)H2C—O2B—H2D104.8
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O10.992.042.952 (5)152
O3—H3···O2ii0.821.812.629 (3)170
Symmetry code: (ii) x+1/2, y1/2, z+1/2.
 

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