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The crystal structure of the title compound, [Cd(C8H3FO4)(H2O)2]n, consists of polymeric sheets formed by the bridging of octa­hedrally coordinated CdII by carboxyl­ate O atoms of the 3-fluoro­phthalate (3-fpt2−) ligand. The layers exhibit hydrogen bonding between each of two coordinated water mol­ecules and two O atoms of the ligand. Adjacent sheets are connected through π–π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807004898/bt2228sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807004898/bt2228Isup2.hkl
Contains datablock I

CCDC reference: 640266

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.042
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O6 - H6A ... ?
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.882 1.000 Tmin and Tmax expected: 0.548 0.688 RR = 1.108 Please check that your absorption correction is appropriate. PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.11 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.69 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 5 PLAT731_ALERT_1_C Bond Calc 0.76(4), Rep 0.758(19) ...... 2.11 su-Ra O5 -H5B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.76(4), Rep 0.758(19) ...... 2.11 su-Ra O5 -H5B 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.99(4), Rep 1.994(19) ...... 2.11 su-Ra H5B -O1 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.16 Ratio
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 0.688 Tmax scaled 0.688 Tmin scaled 0.607
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 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: SMART-NT (Bruker, 2003); cell refinement: SAINT-Plus-NT (Bruker, 2003); data reduction: SAINT-Plus-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXTL (Sheldrick, 2000).

Poly[diaqua(µ4-3-fluorophthalato-κ4O:O:O':O'')cadmium(II)] top
Crystal data top
[Cd(C8H3FO4)(H2O)2]Z = 2
Mr = 330.54F(000) = 320
Triclinic, P1Dx = 2.326 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.9460 (5) ÅCell parameters from 3703 reflections
b = 7.2330 (5) Åθ = 3.2–26.4°
c = 10.8199 (8) ŵ = 2.34 mm1
α = 103.217 (1)°T = 294 K
β = 93.351 (1)°Irregular cleavage fragment, colorless
γ = 115.066 (1)°0.36 × 0.22 × 0.16 mm
V = 471.86 (6) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
1927 independent reflections
Radiation source: fine-focus sealed tube1893 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
ω scansθmax = 26.4°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2003)
h = 88
Tmin = 0.882, Tmax = 1.000k = 99
4370 measured reflectionsl = 1313
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)] = 0.017Hydrogen site location: mixed
wR(F2) = 0.042H atoms treated by a mixture of independent and constrained refinement
S = 1.11 w = 1/[σ2(Fo2) + (0.0169P)2 + 0.4118P]
where P = (Fo2 + 2Fc2)/3
1927 reflections(Δ/σ)max = 0.001
161 parametersΔρmax = 0.51 e Å3
6 restraintsΔρmin = 0.40 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. Six restraints used for water molecule O—H distances (SHELX SADI).

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
Cd10.23811 (2)0.69249 (2)0.449609 (14)0.02314 (6)
C10.7361 (4)0.4582 (3)0.0973 (2)0.0250 (4)
C20.7182 (3)0.5602 (3)0.21721 (19)0.0196 (4)
C30.7369 (3)0.7660 (3)0.2355 (2)0.0197 (4)
C40.7725 (4)0.8579 (4)0.1337 (2)0.0267 (5)
H40.78510.99440.14570.032*
C50.7892 (4)0.7487 (4)0.0149 (2)0.0310 (5)
H50.81240.81190.05220.037*
C60.7716 (4)0.5462 (4)0.0042 (2)0.0304 (5)
H60.78340.47170.08330.036*
C70.6893 (3)0.4510 (3)0.3228 (2)0.0204 (4)
C80.7081 (3)0.8865 (3)0.3602 (2)0.0205 (4)
O10.5135 (3)0.2983 (3)0.31762 (17)0.0322 (4)
O20.8514 (2)0.5188 (2)0.41002 (14)0.0246 (3)
O30.5836 (3)0.7846 (3)0.42525 (15)0.0295 (3)
O40.8109 (3)1.0858 (2)0.38932 (16)0.0316 (4)
O50.1602 (3)0.3772 (3)0.30211 (17)0.0293 (4)
H5A0.067 (4)0.293 (4)0.323 (3)0.035 (8)*
H5B0.254 (5)0.350 (6)0.309 (4)0.072 (13)*
O60.2474 (3)0.8679 (3)0.2925 (2)0.0384 (4)
H6A0.144 (4)0.859 (6)0.256 (3)0.069 (13)*
H6B0.319 (6)0.986 (4)0.300 (5)0.096 (16)*
F10.7185 (3)0.2598 (2)0.07806 (15)0.0438 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02516 (10)0.02000 (9)0.02341 (9)0.00799 (7)0.01087 (6)0.00721 (6)
C10.0274 (11)0.0225 (11)0.0257 (11)0.0131 (9)0.0043 (9)0.0042 (9)
C20.0176 (9)0.0200 (10)0.0204 (10)0.0072 (8)0.0016 (8)0.0067 (8)
C30.0190 (9)0.0185 (10)0.0205 (10)0.0069 (8)0.0042 (8)0.0064 (8)
C40.0316 (12)0.0219 (10)0.0267 (11)0.0099 (9)0.0058 (9)0.0108 (9)
C50.0368 (13)0.0335 (12)0.0219 (11)0.0118 (10)0.0085 (9)0.0138 (9)
C60.0337 (12)0.0369 (13)0.0204 (10)0.0165 (10)0.0078 (9)0.0059 (9)
C70.0232 (10)0.0201 (10)0.0222 (10)0.0124 (8)0.0077 (8)0.0075 (8)
C80.0192 (9)0.0227 (10)0.0214 (10)0.0105 (8)0.0038 (8)0.0071 (8)
O10.0263 (8)0.0264 (8)0.0439 (10)0.0071 (7)0.0092 (7)0.0185 (7)
O20.0252 (8)0.0296 (8)0.0224 (7)0.0136 (7)0.0034 (6)0.0108 (6)
O30.0267 (8)0.0320 (9)0.0308 (8)0.0110 (7)0.0139 (7)0.0127 (7)
O40.0426 (10)0.0194 (8)0.0311 (9)0.0118 (7)0.0178 (7)0.0054 (7)
O50.0251 (9)0.0271 (9)0.0322 (9)0.0093 (7)0.0097 (7)0.0054 (7)
O60.0334 (10)0.0294 (10)0.0473 (11)0.0065 (8)0.0002 (8)0.0187 (8)
F10.0700 (11)0.0318 (8)0.0387 (8)0.0322 (8)0.0125 (8)0.0072 (7)
Geometric parameters (Å, º) top
Cd1—O2i2.3226 (15)C5—C61.382 (3)
Cd1—O2ii2.3951 (15)C5—H50.9300
Cd1—O32.2518 (16)C6—H60.9300
Cd1—O4iii2.2312 (16)C7—O11.239 (3)
Cd1—O52.2866 (17)C7—O21.263 (3)
Cd1—O62.3308 (19)C8—O31.247 (3)
C1—F11.353 (2)C8—O41.257 (3)
C1—C61.375 (3)O2—Cd1i2.3226 (15)
C1—C21.379 (3)O2—Cd1iv2.3952 (15)
C2—C31.404 (3)O4—Cd1iii2.2312 (15)
C2—C71.508 (3)O5—H5A0.765 (18)
C3—C41.394 (3)O5—H5B0.758 (19)
C3—C81.504 (3)O6—H6A0.767 (19)
C4—C51.387 (3)O6—H6B0.764 (19)
C4—H40.9300
O2i—Cd1—O2ii75.64 (6)C5—C4—H4119.6
O2i—Cd1—O6167.55 (6)C3—C4—H4119.6
O3—Cd1—O2i109.30 (6)C6—C5—C4120.2 (2)
O3—Cd1—O2ii161.87 (6)C6—C5—H5119.9
O3—Cd1—O585.61 (6)C4—C5—H5119.9
O3—Cd1—O682.16 (7)C1—C6—C5118.0 (2)
O4iii—Cd1—O2i81.61 (6)C1—C6—H6121.0
O4iii—Cd1—O2ii82.27 (6)C5—C6—H6121.0
O4iii—Cd1—O3115.46 (6)O1—C7—O2123.89 (19)
O4iii—Cd1—O5157.03 (6)O1—C7—C2119.16 (19)
O4iii—Cd1—O698.11 (7)O2—C7—C2116.91 (18)
O5—Cd1—O2i82.75 (6)O3—C8—O4125.0 (2)
O5—Cd1—O2ii77.62 (6)O3—C8—C3118.70 (19)
O5—Cd1—O693.58 (7)O4—C8—C3116.31 (18)
O6—Cd1—O2ii91.96 (6)C7—O2—Cd1i108.62 (13)
F1—C1—C6117.8 (2)C7—O2—Cd1iv142.24 (14)
F1—C1—C2118.20 (19)Cd1i—O2—Cd1iv104.36 (5)
C6—C1—C2124.0 (2)C8—O3—Cd1136.06 (14)
C1—C2—C3117.46 (19)C8—O4—Cd1iii124.39 (14)
C1—C2—C7119.10 (18)Cd1—O5—H5A105 (2)
C3—C2—C7123.39 (18)Cd1—O5—H5B110 (3)
C4—C3—C2119.47 (19)H5A—O5—H5B106 (4)
C4—C3—C8118.71 (19)Cd1—O6—H6A122 (3)
C2—C3—C8121.75 (18)Cd1—O6—H6B126 (4)
C5—C4—C3120.9 (2)H6A—O6—H6B97 (4)
F1—C1—C2—C3180.00 (19)C4—C3—C8—O3146.5 (2)
C6—C1—C2—C30.2 (3)C2—C3—C8—O330.2 (3)
F1—C1—C2—C72.5 (3)C4—C3—C8—O432.3 (3)
C6—C1—C2—C7177.3 (2)C2—C3—C8—O4151.0 (2)
C1—C2—C3—C40.1 (3)O1—C7—O2—Cd1i0.9 (3)
C7—C2—C3—C4177.30 (19)C2—C7—O2—Cd1i176.76 (14)
C1—C2—C3—C8176.66 (19)O1—C7—O2—Cd1iv150.52 (18)
C7—C2—C3—C86.0 (3)C2—C7—O2—Cd1iv27.2 (3)
C2—C3—C4—C50.1 (3)O4—C8—O3—Cd181.5 (3)
C8—C3—C4—C5176.8 (2)C3—C8—O3—Cd197.2 (2)
C3—C4—C5—C60.2 (4)O4iii—Cd1—O3—C893.2 (2)
F1—C1—C6—C5179.9 (2)O5—Cd1—O3—C896.3 (2)
C2—C1—C6—C50.4 (4)O2i—Cd1—O3—C8177.1 (2)
C4—C5—C6—C10.4 (4)O6—Cd1—O3—C82.1 (2)
C1—C2—C7—O172.7 (3)O2ii—Cd1—O3—C874.1 (3)
C3—C2—C7—O1110.0 (2)O3—C8—O4—Cd1iii8.7 (3)
C1—C2—C7—O2105.1 (2)C3—C8—O4—Cd1iii169.98 (13)
C3—C2—C7—O272.2 (3)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y, z; (iii) x+1, y+2, z+1; (iv) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O4v0.77 (2)2.08 (2)2.840 (2)175 (3)
O5—H5B···O10.76 (2)1.99 (2)2.749 (2)175 (4)
O6—H6B···O1vi0.76 (2)2.04 (2)2.804 (2)179 (5)
Symmetry codes: (v) x1, y1, z; (vi) x, y+1, z.
 

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