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In the title compound, [Cd(NO3)2(C12H8N2)(H2O)]n, each CdII ion is surrounded by two N atoms from a 1,10-phenanthroline ligand, and five O atoms from a water mol­ecule and three nitrate anions, with two in bridging mode and one in chelating mode, forming a seven-coordinate CdO5N2 environment. Each cadmium(II) center is bridged to two others by two nitrate anions to produce a zigzag chain structure along the [010] direction. O—H...O hydrogen-bonding interactions link adjacent chains into a two-dimensional network parallel to (001).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805013899/br6190sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805013899/br6190Isup2.hkl
Contains datablock I

CCDC reference: 274333

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.024
  • wR factor = 0.058
  • Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



Alert level C 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 N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4
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 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: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

catena-Poly[[aqua(nitrato-κ2O,O')(1,10-phenanthroline)cadmium(II)]-µ- nitrato-κ2O:O'] top
Crystal data top
[Cd(NO3)2(C12H8N2)(H2O)]F(000) = 856
Mr = 434.64Dx = 2.027 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4283 reflections
a = 7.2499 (4) Åθ = 2.4–25.2°
b = 9.4445 (6) ŵ = 1.58 mm1
c = 20.8273 (12) ÅT = 298 K
β = 93.159 (1)°Block, colorless
V = 1423.91 (15) Å30.34 × 0.22 × 0.21 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
2566 independent reflections
Radiation source: fine-focus sealed tube2348 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
φ and ω scansθmax = 25.2°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 88
Tmin = 0.655, Tmax = 0.720k = 119
7349 measured reflectionsl = 2224
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.024H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.059 w = 1/[σ2(Fo2) + (0.0242P)2 + 0.9061P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.001
2566 reflectionsΔρmax = 0.42 e Å3
224 parametersΔρmin = 0.39 e Å3
3 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0137 (5)
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
Cd10.69555 (3)0.41448 (2)0.283771 (9)0.03872 (11)
O10.3733 (3)0.4775 (2)0.28408 (10)0.0497 (5)
O20.1764 (4)0.6450 (3)0.28483 (17)0.0978 (11)
O30.4357 (4)0.6803 (2)0.24134 (10)0.0574 (6)
O40.6391 (4)0.4207 (2)0.16966 (11)0.0596 (6)
O50.8478 (4)0.5651 (3)0.20342 (11)0.0643 (6)
O60.7804 (4)0.5464 (2)0.10147 (10)0.0605 (6)
O71.0023 (3)0.3510 (3)0.30956 (12)0.0567 (6)
N10.7457 (3)0.6059 (2)0.35364 (11)0.0372 (5)
N20.6661 (3)0.3349 (2)0.38942 (10)0.0350 (5)
N30.3274 (4)0.6019 (2)0.26928 (13)0.0463 (6)
N40.7556 (3)0.5117 (2)0.15634 (11)0.0424 (6)
C10.7850 (4)0.7379 (3)0.33621 (14)0.0447 (7)
H10.77840.76050.29270.054*
C20.8355 (4)0.8431 (3)0.38041 (17)0.0504 (8)
H20.86210.93400.36650.061*
C30.8457 (4)0.8120 (3)0.44386 (16)0.0488 (7)
H30.88140.88130.47370.059*
C40.8022 (4)0.6746 (3)0.46489 (13)0.0400 (6)
C50.8083 (4)0.6355 (4)0.53062 (14)0.0516 (8)
H50.84070.70270.56190.062*
C60.7679 (4)0.5028 (3)0.54854 (14)0.0497 (7)
H60.77240.47960.59200.060*
C70.7181 (4)0.3968 (3)0.50161 (13)0.0396 (6)
C80.6789 (4)0.2563 (3)0.51858 (14)0.0492 (7)
H80.68120.22940.56160.059*
C90.6376 (4)0.1606 (3)0.47144 (15)0.0504 (7)
H90.61400.06680.48180.060*
C100.6309 (4)0.2032 (3)0.40762 (14)0.0435 (7)
H100.60020.13640.37600.052*
C110.7101 (3)0.4316 (3)0.43616 (12)0.0326 (6)
C120.7524 (4)0.5743 (2)0.41695 (12)0.0329 (6)
H7A1.080 (3)0.410 (2)0.3029 (15)0.040*
H7B1.030 (4)0.2688 (16)0.3043 (14)0.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.05510 (16)0.03369 (14)0.02775 (13)0.00390 (8)0.00577 (9)0.00232 (7)
O10.0628 (13)0.0309 (10)0.0553 (13)0.0025 (9)0.0028 (10)0.0093 (9)
O20.0495 (17)0.0677 (18)0.175 (4)0.0128 (13)0.0067 (19)0.0221 (18)
O30.0934 (17)0.0367 (11)0.0434 (12)0.0039 (11)0.0138 (11)0.0070 (9)
O40.0816 (17)0.0482 (13)0.0501 (14)0.0171 (11)0.0128 (12)0.0008 (10)
O50.0786 (17)0.0740 (16)0.0399 (12)0.0179 (12)0.0002 (12)0.0088 (11)
O60.0917 (18)0.0590 (13)0.0316 (11)0.0026 (12)0.0100 (11)0.0107 (10)
O70.0529 (14)0.0482 (13)0.0697 (15)0.0094 (11)0.0100 (11)0.0097 (12)
N10.0483 (14)0.0309 (12)0.0329 (12)0.0025 (9)0.0062 (10)0.0003 (9)
N20.0423 (13)0.0311 (12)0.0320 (11)0.0020 (9)0.0058 (9)0.0006 (9)
N30.0576 (17)0.0343 (13)0.0450 (14)0.0015 (12)0.0153 (12)0.0034 (11)
N40.0589 (15)0.0346 (13)0.0342 (13)0.0075 (11)0.0070 (11)0.0001 (10)
C10.0563 (18)0.0322 (14)0.0467 (16)0.0018 (12)0.0111 (14)0.0033 (12)
C20.0534 (18)0.0279 (14)0.070 (2)0.0034 (13)0.0052 (16)0.0004 (14)
C30.0485 (17)0.0370 (15)0.060 (2)0.0007 (13)0.0026 (14)0.0162 (14)
C40.0393 (15)0.0395 (15)0.0409 (15)0.0048 (12)0.0008 (12)0.0121 (12)
C50.058 (2)0.0571 (19)0.0385 (16)0.0070 (15)0.0049 (14)0.0166 (14)
C60.0547 (18)0.065 (2)0.0297 (14)0.0103 (15)0.0004 (13)0.0019 (14)
C70.0382 (15)0.0498 (17)0.0308 (14)0.0073 (12)0.0028 (11)0.0045 (12)
C80.0529 (18)0.0558 (19)0.0396 (15)0.0069 (15)0.0085 (13)0.0151 (14)
C90.0558 (19)0.0405 (16)0.0558 (19)0.0044 (14)0.0117 (15)0.0166 (15)
C100.0539 (18)0.0337 (14)0.0431 (16)0.0074 (12)0.0053 (13)0.0007 (12)
C110.0312 (13)0.0348 (14)0.0320 (13)0.0022 (10)0.0039 (11)0.0010 (11)
C120.0344 (14)0.0320 (13)0.0327 (14)0.0024 (10)0.0040 (11)0.0026 (10)
Geometric parameters (Å, º) top
Cd1—N12.337 (2)C1—C21.390 (4)
Cd1—O72.337 (2)C1—H10.9300
Cd1—N22.346 (2)C2—C31.352 (5)
Cd1—O42.390 (2)C2—H20.9300
Cd1—O12.412 (2)C3—C41.410 (4)
Cd1—O3i2.453 (2)C3—H30.9300
Cd1—O52.499 (2)C4—C121.409 (4)
Cd1—Cd1i5.6461 (3)C4—C51.416 (4)
O1—N31.254 (3)C5—C61.345 (5)
O2—N31.228 (4)C5—H50.9300
O3—N31.246 (3)C6—C71.432 (4)
O3—Cd1ii2.453 (2)C6—H60.9300
O4—N41.247 (3)C7—C111.400 (4)
O5—N41.262 (3)C7—C81.406 (4)
O6—N41.212 (3)C8—C91.356 (4)
O7—H7A0.807 (16)C8—H80.9300
O7—H7B0.811 (16)C9—C101.387 (4)
N1—C11.333 (3)C9—H90.9300
N1—C121.350 (3)C10—H100.9300
N2—C101.329 (3)C11—C121.444 (3)
N2—C111.360 (3)
N1—Cd1—O786.66 (8)O6—N4—O5121.7 (3)
N1—Cd1—N271.52 (7)O4—N4—O5116.1 (2)
O7—Cd1—N280.62 (8)N1—C1—C2122.7 (3)
N1—Cd1—O4127.77 (7)N1—C1—H1118.6
O7—Cd1—O4110.09 (9)C2—C1—H1118.6
N2—Cd1—O4157.08 (7)C3—C2—C1119.4 (3)
N1—Cd1—O185.69 (8)C3—C2—H2120.3
O7—Cd1—O1166.55 (8)C1—C2—H2120.3
N2—Cd1—O186.46 (7)C2—C3—C4120.2 (3)
O4—Cd1—O183.33 (8)C2—C3—H3119.9
N1—Cd1—O3i151.14 (7)C4—C3—H3119.9
O7—Cd1—O3i99.83 (8)C12—C4—C3116.8 (3)
N2—Cd1—O3i81.76 (7)C12—C4—C5120.2 (3)
O4—Cd1—O3i76.52 (7)C3—C4—C5123.0 (3)
O1—Cd1—O3i81.88 (7)C6—C5—C4121.1 (3)
N1—Cd1—O585.25 (8)C6—C5—H5119.5
O7—Cd1—O581.37 (9)C4—C5—H5119.5
N2—Cd1—O5151.26 (7)C5—C6—C7120.9 (3)
O4—Cd1—O551.54 (7)C5—C6—H6119.6
O1—Cd1—O5108.96 (8)C7—C6—H6119.6
O3i—Cd1—O5123.43 (7)C11—C7—C8117.9 (3)
N3—O1—Cd1118.31 (18)C11—C7—C6119.7 (3)
N3—O3—Cd1ii112.88 (19)C8—C7—C6122.4 (3)
N4—O4—Cd199.05 (17)C9—C8—C7119.1 (3)
N4—O5—Cd193.32 (16)C9—C8—H8120.4
Cd1—O7—H7A117 (2)C7—C8—H8120.4
Cd1—O7—H7B116.9 (19)C8—C9—C10119.7 (3)
H7A—O7—H7B117 (2)C8—C9—H9120.1
C1—N1—C12118.4 (2)C10—C9—H9120.1
C1—N1—Cd1125.59 (19)N2—C10—C9123.2 (3)
C12—N1—Cd1115.65 (15)N2—C10—H10118.4
C10—N2—C11117.8 (2)C9—C10—H10118.4
C10—N2—Cd1126.60 (18)N2—C11—C7122.3 (2)
C11—N2—Cd1115.21 (16)N2—C11—C12118.3 (2)
O2—N3—O3121.3 (3)C7—C11—C12119.4 (2)
O2—N3—O1118.3 (3)N1—C12—C4122.5 (2)
O3—N3—O1120.4 (3)N1—C12—C11118.7 (2)
O6—N4—O4122.3 (3)C4—C12—C11118.8 (2)
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x+1, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···O1iii0.81 (2)2.28 (2)3.017 (3)153 (2)
O7—H7A···O2iii0.81 (2)2.37 (2)3.105 (4)153 (2)
O7—H7B···O5iv0.81 (2)2.13 (2)2.929 (3)169 (3)
O7—H7B···O2i0.81 (2)2.60 (3)3.008 (4)113 (2)
Symmetry codes: (i) x+1, y1/2, z+1/2; (iii) x+1, y, z; (iv) x+2, y1/2, z+1/2.
 

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