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The title complex, [Cu2(C7H3F2O2)4(H2O)2], has a centrosymmetric dinuclear structure in which two symmetry-related CuII centers are bridged by four carboxyl­ate groups of distinct 2,6-difluoro­benzoate ligands, the Cu...Cu separation being 2.6139 (2) Å. Each CuII center is five-coordinated by four O atoms of carboxyl­ate groups in the basal plane and the O atom of a water mol­ecule in the apical position.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807010057/ci2301sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807010057/ci2301Isup2.hkl
Contains datablock I

CCDC reference: 642943

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.026
  • wR factor = 0.069
  • Data-to-parameter ratio = 33.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 20 Ang. 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 = 3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

Tetrakis(µ-2,6-difluorobenzoato-κ2O:O')bis[aquacopper(II)] top
Crystal data top
[Cu2(C7H3F2O2)4(H2O)2]Z = 1
Mr = 791.49F(000) = 394
Triclinic, P1Dx = 1.831 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.3424 (2) ÅCell parameters from 5524 reflections
b = 9.8359 (2) Åθ = 2.8–37.5°
c = 10.0274 (2) ŵ = 1.59 mm1
α = 88.671 (1)°T = 100 K
β = 82.881 (1)°Block, blue
γ = 87.385 (1)°0.29 × 0.29 × 0.22 mm
V = 717.73 (3) Å3
Data collection top
Bruker SMART APEX2 CCD
diffractometer
7490 independent reflections
Radiation source: fine-focus sealed tube6677 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 8.33 pixels mm-1θmax = 37.5°, θmin = 2.8°
ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 1616
Tmin = 0.656, Tmax = 0.716l = 1717
27804 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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0341P)2 + 0.157P]
where P = (Fo2 + 2Fc2)/3
7490 reflections(Δ/σ)max = 0.001
225 parametersΔρmax = 0.61 e Å3
3 restraintsΔρmin = 0.60 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
Cu10.157593 (14)0.451181 (11)1.032170 (10)0.01138 (3)
F10.14250 (9)0.41211 (7)0.54271 (7)0.02157 (12)
F20.36862 (10)0.79804 (7)0.71837 (7)0.02438 (13)
F30.38733 (11)0.13125 (8)0.95587 (9)0.03477 (18)
F40.20196 (10)0.14400 (8)0.71196 (9)0.03323 (17)
O10.26461 (9)0.51295 (8)0.85122 (7)0.01631 (12)
O20.00956 (9)0.58971 (8)0.79520 (7)0.01624 (12)
O30.08909 (10)0.28372 (8)0.95325 (8)0.01838 (12)
O40.18715 (10)0.36542 (7)0.90459 (7)0.01642 (12)
O1W0.41419 (10)0.36798 (8)1.08451 (8)0.01832 (12)
C10.16052 (11)0.56682 (9)0.77101 (9)0.01318 (13)
C20.24976 (11)0.60557 (9)0.63360 (9)0.01405 (13)
C30.23627 (12)0.52705 (10)0.52232 (9)0.01660 (15)
C40.31563 (14)0.56018 (12)0.39468 (10)0.02209 (18)
H4A0.30260.50560.32220.027*
C50.41571 (15)0.67726 (13)0.37686 (11)0.0247 (2)
H5A0.47010.70140.29140.030*
C60.43569 (14)0.75907 (12)0.48546 (11)0.02296 (19)
H6A0.50290.83730.47380.028*
C70.35249 (13)0.72028 (10)0.61090 (10)0.01764 (15)
C80.05996 (12)0.27448 (9)0.90448 (9)0.01445 (14)
C90.09031 (13)0.14444 (9)0.83786 (9)0.01590 (14)
C100.25571 (14)0.07907 (11)0.86185 (11)0.02109 (17)
C110.29266 (17)0.03710 (12)0.79769 (13)0.0274 (2)
H11A0.40480.07780.81800.033*
C120.15837 (18)0.09159 (12)0.70220 (12)0.0270 (2)
H12A0.18010.17010.65780.032*
C130.00839 (17)0.02980 (12)0.67222 (12)0.0252 (2)
H13A0.09750.06500.60650.030*
C140.03969 (14)0.08491 (11)0.74172 (11)0.02032 (17)
H2W10.5008 (18)0.4084 (15)1.1098 (16)0.027 (4)*
H1W10.463 (3)0.3083 (16)1.0341 (18)0.048 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.00869 (4)0.01389 (5)0.01169 (5)0.00168 (3)0.00126 (3)0.00091 (3)
F10.0201 (3)0.0223 (3)0.0232 (3)0.0045 (2)0.0039 (2)0.0044 (2)
F20.0266 (3)0.0235 (3)0.0248 (3)0.0095 (2)0.0070 (2)0.0019 (2)
F30.0246 (3)0.0290 (4)0.0472 (5)0.0117 (3)0.0162 (3)0.0143 (3)
F40.0210 (3)0.0340 (4)0.0417 (4)0.0061 (3)0.0120 (3)0.0122 (3)
O10.0119 (2)0.0242 (3)0.0129 (3)0.0010 (2)0.0021 (2)0.0013 (2)
O20.0105 (2)0.0224 (3)0.0155 (3)0.0011 (2)0.0007 (2)0.0021 (2)
O30.0155 (3)0.0173 (3)0.0232 (3)0.0020 (2)0.0045 (2)0.0047 (2)
O40.0155 (3)0.0152 (3)0.0191 (3)0.0022 (2)0.0031 (2)0.0028 (2)
O1W0.0118 (3)0.0202 (3)0.0235 (3)0.0003 (2)0.0043 (2)0.0020 (3)
C10.0112 (3)0.0156 (3)0.0130 (3)0.0030 (2)0.0017 (2)0.0010 (3)
C20.0107 (3)0.0190 (4)0.0124 (3)0.0016 (3)0.0012 (2)0.0009 (3)
C30.0126 (3)0.0223 (4)0.0151 (3)0.0002 (3)0.0025 (3)0.0014 (3)
C40.0183 (4)0.0342 (5)0.0131 (4)0.0039 (4)0.0008 (3)0.0015 (3)
C50.0187 (4)0.0366 (6)0.0169 (4)0.0021 (4)0.0029 (3)0.0082 (4)
C60.0168 (4)0.0269 (5)0.0241 (5)0.0042 (3)0.0011 (3)0.0091 (4)
C70.0138 (3)0.0207 (4)0.0186 (4)0.0034 (3)0.0022 (3)0.0020 (3)
C80.0149 (3)0.0149 (3)0.0135 (3)0.0038 (3)0.0001 (3)0.0020 (3)
C90.0159 (3)0.0152 (3)0.0166 (4)0.0028 (3)0.0011 (3)0.0027 (3)
C100.0187 (4)0.0193 (4)0.0249 (4)0.0054 (3)0.0016 (3)0.0064 (3)
C110.0279 (5)0.0208 (5)0.0346 (6)0.0089 (4)0.0044 (4)0.0068 (4)
C120.0359 (6)0.0179 (4)0.0289 (5)0.0016 (4)0.0095 (4)0.0082 (4)
C130.0303 (5)0.0212 (4)0.0237 (5)0.0041 (4)0.0023 (4)0.0089 (4)
C140.0185 (4)0.0197 (4)0.0221 (4)0.0009 (3)0.0011 (3)0.0044 (3)
Geometric parameters (Å, º) top
Cu1—O4i1.9561 (7)C2—C71.3845 (13)
Cu1—O31.9563 (7)C2—C31.3877 (13)
Cu1—O2i1.9700 (7)C3—C41.3774 (14)
Cu1—O11.9794 (7)C4—C51.3904 (18)
Cu1—O1W2.1400 (7)C4—H4A0.93
Cu1—Cu1i2.6139 (2)C5—C61.3949 (18)
F1—C31.3488 (12)C5—H5A0.93
F2—C71.3560 (12)C6—C71.3819 (14)
F3—C101.3556 (12)C6—H6A0.93
F4—C141.3466 (13)C8—C91.4948 (13)
O1—C11.2679 (11)C9—C141.3893 (13)
O2—C11.2534 (11)C9—C101.3921 (14)
O2—Cu1i1.9700 (7)C10—C111.3780 (15)
O3—C81.2605 (11)C11—C121.3849 (18)
O4—C81.2633 (11)C11—H11A0.93
O4—Cu1i1.9561 (7)C12—C131.3882 (19)
O1W—H2W10.833 (9)C12—H12A0.93
O1W—H1W10.823 (9)C13—C141.3826 (15)
C1—C21.4992 (12)C13—H13A0.93
O4i—Cu1—O3169.14 (3)C3—C4—H4A120.8
O4i—Cu1—O2i88.95 (3)C5—C4—H4A120.8
O3—Cu1—O2i91.93 (3)C4—C5—C6120.91 (10)
O4i—Cu1—O188.04 (3)C4—C5—H5A119.5
O3—Cu1—O189.09 (3)C6—C5—H5A119.5
O2i—Cu1—O1169.15 (3)C7—C6—C5117.91 (10)
O4i—Cu1—O1W95.70 (3)C7—C6—H6A121.0
O3—Cu1—O1W94.94 (3)C5—C6—H6A121.0
O2i—Cu1—O1W96.93 (3)F2—C7—C6119.32 (9)
O1—Cu1—O1W93.75 (3)F2—C7—C2117.30 (8)
O4i—Cu1—Cu1i85.20 (2)C6—C7—C2123.37 (10)
O3—Cu1—Cu1i84.18 (2)O3—C8—O4126.44 (9)
O2i—Cu1—Cu1i82.84 (2)O3—C8—C9117.55 (8)
O1—Cu1—Cu1i86.52 (2)O4—C8—C9116.00 (8)
O1W—Cu1—Cu1i179.07 (2)C14—C9—C10115.27 (9)
C1—O1—Cu1119.57 (6)C14—C9—C8122.49 (9)
C1—O2—Cu1i124.67 (6)C10—C9—C8122.12 (8)
C8—O3—Cu1122.63 (6)F3—C10—C11117.90 (10)
C8—O4—Cu1i121.29 (6)F3—C10—C9118.09 (9)
Cu1—O1W—H2W1128.7 (12)C11—C10—C9124.00 (10)
Cu1—O1W—H1W1114.5 (15)C10—C11—C12118.25 (11)
H2W1—O1W—H1W1105.4 (16)C10—C11—H11A120.9
O2—C1—O1126.31 (8)C12—C11—H11A120.9
O2—C1—C2117.02 (8)C11—C12—C13120.48 (10)
O1—C1—C2116.67 (8)C11—C12—H12A119.8
C7—C2—C3116.27 (9)C13—C12—H12A119.8
C7—C2—C1121.98 (8)C14—C13—C12118.85 (10)
C3—C2—C1121.74 (8)C14—C13—H13A120.6
F1—C3—C4119.41 (9)C12—C13—H13A120.6
F1—C3—C2117.38 (8)F4—C14—C13118.38 (9)
C4—C3—C2123.20 (10)F4—C14—C9118.46 (9)
C3—C4—C5118.32 (10)C13—C14—C9123.13 (10)
O4i—Cu1—O1—C188.06 (7)C5—C6—C7—C20.55 (15)
O3—Cu1—O1—C181.47 (7)C3—C2—C7—F2179.56 (8)
O2i—Cu1—O1—C114.1 (2)C1—C2—C7—F20.54 (13)
O1W—Cu1—O1—C1176.36 (7)C3—C2—C7—C61.30 (14)
Cu1i—Cu1—O1—C12.75 (7)C1—C2—C7—C6179.68 (9)
O4i—Cu1—O3—C812.2 (2)Cu1—O3—C8—O43.56 (14)
O2i—Cu1—O3—C882.27 (8)Cu1—O3—C8—C9175.52 (6)
O1—Cu1—O3—C886.93 (8)Cu1i—O4—C8—O36.55 (14)
O1W—Cu1—O3—C8179.39 (8)Cu1i—O4—C8—C9172.54 (6)
Cu1i—Cu1—O3—C80.33 (7)O3—C8—C9—C1449.62 (13)
Cu1i—O2—C1—O10.90 (14)O4—C8—C9—C14129.55 (10)
Cu1i—O2—C1—C2179.72 (6)O3—C8—C9—C10134.48 (10)
Cu1—O1—C1—O22.00 (13)O4—C8—C9—C1046.35 (13)
Cu1—O1—C1—C2177.39 (6)C14—C9—C10—F3179.16 (10)
O2—C1—C2—C7104.08 (10)C8—C9—C10—F34.66 (16)
O1—C1—C2—C776.47 (12)C14—C9—C10—C110.47 (17)
O2—C1—C2—C376.95 (11)C8—C9—C10—C11176.64 (11)
O1—C1—C2—C3102.50 (10)F3—C10—C11—C12179.54 (11)
C7—C2—C3—F1177.65 (8)C9—C10—C11—C120.85 (19)
C1—C2—C3—F11.37 (13)C10—C11—C12—C130.24 (19)
C7—C2—C3—C41.38 (14)C11—C12—C13—C141.63 (18)
C1—C2—C3—C4179.60 (9)C12—C13—C14—F4179.94 (11)
F1—C3—C4—C5178.30 (9)C12—C13—C14—C92.06 (18)
C2—C3—C4—C50.70 (15)C10—C9—C14—F4179.02 (10)
C3—C4—C5—C60.13 (16)C8—C9—C14—F42.86 (15)
C4—C5—C6—C70.20 (16)C10—C9—C14—C131.02 (16)
C5—C6—C7—F2179.67 (9)C8—C9—C14—C13175.14 (10)
Symmetry code: (i) x, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···F3ii0.82 (2)2.13 (2)2.928 (1)164 (2)
O1W—H2W1···O1iii0.83 (1)2.01 (1)2.831 (1)171 (2)
C11—H11A···F2iv0.932.433.220 (1)143
Symmetry codes: (ii) x+1, y, z; (iii) x+1, y+1, z+2; (iv) x1, y1, z.
 

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