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The title compound, [Cu2(C8H7O2)2(C6H14NO3)2]·2H2O, contains a centrosymmetric binuclear [Cu2(H2tea)2]2+ fragment (H3tea is triethanol­amine), with two bound 4-methyl­benzoate anions. All O atoms of H2tea, one O atom of 4-methyl­benzoate and two solvent water mol­ecules are involved in O—H...O hydrogen bonding, providing additional stabilization of the binuclear mol­ecular units and also linking them into one-dimensional hydrogen-bonded chains.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001687/bi2138sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001687/bi2138Isup2.hkl
Contains datablock I

CCDC reference: 636150

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.040
  • wR factor = 0.086
  • Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT417_ALERT_2_C Short Inter D-H..H-D H2O .. H6O .. 2.14 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

Bis{µ-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II) dihydrate top
Crystal data top
[Cu2(C8H7O2)2(C6H14NO3)2]·2H2OZ = 1
Mr = 729.75F(000) = 382
Triclinic, P1Dx = 1.548 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.5137 (5) ÅCell parameters from 19611 reflections
b = 7.9384 (5) Åθ = 1.0–27.5°
c = 14.3761 (10) ŵ = 1.42 mm1
α = 75.422 (3)°T = 120 K
β = 87.976 (4)°Plate, pale blue
γ = 70.805 (4)°0.17 × 0.15 × 0.04 mm
V = 782.69 (9) Å3
Data collection top
Nonius KappaCCD
diffractometer
3429 independent reflections
Radiation source: fine-focus sealed tube2743 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromatorRint = 0.055
φ and ω scansθmax = 27.0°, θmin = 2.8°
Absorption correction: numerical
(XPREP; Bruker, 2005)
h = 89
Tmin = 0.794, Tmax = 0.944k = 910
12377 measured reflectionsl = 1818
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)] = 0.040Hydrogen site location: mixed
wR(F2) = 0.086H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0307P)2 + 0.6222P]
where P = (Fo2 + 2Fc2)/3
3429 reflections(Δ/σ)max = 0.001
203 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 0.42 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
Cu10.50352 (4)0.05251 (4)0.89570 (2)0.01727 (11)
O10.2281 (3)0.0070 (2)0.83087 (13)0.0212 (4)
H1O0.30400.05830.78780.032*
O20.7261 (3)0.2210 (2)0.89230 (13)0.0232 (4)
H2O0.80200.22380.93530.035*
O30.6471 (2)0.1441 (2)1.00309 (12)0.0165 (4)
O40.6550 (2)0.0472 (2)0.79689 (13)0.0199 (4)
O50.4815 (3)0.1644 (3)0.72423 (14)0.0251 (4)
N10.3640 (3)0.3093 (3)0.80933 (15)0.0173 (5)
C10.1231 (4)0.1726 (4)0.7756 (2)0.0236 (6)
H1A0.02940.23550.81660.028*
H1B0.05300.16130.72180.028*
C20.2447 (4)0.2914 (3)0.73484 (19)0.0200 (6)
H2A0.32720.23690.68730.024*
H2B0.16170.41590.70050.024*
C30.6440 (4)0.4012 (3)0.83068 (19)0.0220 (6)
H3A0.74330.44410.79560.026*
H3B0.57830.48900.86900.026*
C40.5059 (4)0.3909 (4)0.76060 (19)0.0206 (6)
H4A0.43940.51660.72060.025*
H4B0.57610.31560.71730.025*
C50.6805 (4)0.3363 (3)1.02155 (19)0.0196 (6)
H5A0.77560.39030.97840.024*
H5B0.56240.35951.01040.024*
C60.2474 (4)0.4224 (3)0.87331 (19)0.0205 (6)
H6A0.11400.43010.86680.025*
H6B0.25320.54920.85300.025*
C70.6271 (4)0.1276 (3)0.73515 (19)0.0184 (6)
C80.7862 (4)0.1770 (3)0.66949 (19)0.0189 (6)
C90.9583 (4)0.1558 (3)0.68504 (19)0.0207 (6)
H90.97820.11540.73940.025*
C101.1014 (4)0.1931 (3)0.6218 (2)0.0213 (6)
H101.21750.17600.63290.026*
C111.0767 (4)0.2552 (4)0.54250 (19)0.0216 (6)
C121.2348 (4)0.2996 (4)0.4757 (2)0.0291 (7)
H12A1.28560.19750.45760.044*
H12B1.18660.31760.41770.044*
H12C1.33500.41270.50830.044*
C130.9048 (4)0.2766 (4)0.5272 (2)0.0249 (6)
H130.88540.31790.47310.030*
C140.7606 (4)0.2382 (4)0.5901 (2)0.0247 (6)
H140.64400.25390.57870.030*
O60.0414 (3)0.2060 (2)0.96641 (13)0.0240 (4)
H6O0.07670.13970.92130.036*
H6P0.08460.15210.96070.036*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01839 (18)0.01512 (17)0.01688 (18)0.00244 (12)0.00106 (12)0.00573 (12)
O10.0202 (10)0.0182 (9)0.0239 (10)0.0045 (8)0.0031 (8)0.0056 (8)
O20.0237 (10)0.0175 (9)0.0257 (11)0.0058 (8)0.0045 (8)0.0012 (8)
O30.0193 (10)0.0114 (9)0.0163 (9)0.0021 (7)0.0004 (7)0.0032 (7)
O40.0197 (10)0.0216 (10)0.0194 (10)0.0051 (8)0.0005 (8)0.0092 (8)
O50.0216 (10)0.0275 (10)0.0328 (11)0.0107 (8)0.0063 (8)0.0165 (9)
N10.0175 (11)0.0172 (11)0.0166 (11)0.0043 (9)0.0006 (9)0.0049 (9)
C10.0200 (14)0.0178 (13)0.0306 (16)0.0028 (11)0.0029 (12)0.0058 (12)
C20.0214 (14)0.0173 (13)0.0200 (14)0.0047 (11)0.0048 (11)0.0037 (11)
C30.0242 (15)0.0161 (13)0.0243 (15)0.0064 (11)0.0024 (12)0.0034 (11)
C40.0210 (14)0.0166 (13)0.0221 (14)0.0054 (11)0.0022 (11)0.0025 (11)
C50.0222 (14)0.0125 (12)0.0225 (14)0.0030 (11)0.0008 (11)0.0055 (11)
C60.0212 (14)0.0132 (13)0.0237 (15)0.0007 (11)0.0020 (11)0.0056 (11)
C70.0222 (14)0.0122 (12)0.0184 (14)0.0034 (11)0.0006 (11)0.0026 (10)
C80.0220 (14)0.0130 (12)0.0204 (14)0.0042 (11)0.0022 (11)0.0045 (10)
C90.0237 (15)0.0170 (13)0.0207 (14)0.0049 (11)0.0007 (11)0.0056 (11)
C100.0183 (14)0.0166 (13)0.0272 (15)0.0046 (11)0.0011 (11)0.0036 (11)
C110.0220 (15)0.0167 (13)0.0204 (14)0.0023 (11)0.0018 (11)0.0003 (11)
C120.0248 (16)0.0294 (16)0.0302 (17)0.0039 (13)0.0069 (13)0.0099 (13)
C130.0289 (16)0.0256 (15)0.0216 (15)0.0066 (12)0.0002 (12)0.0116 (12)
C140.0256 (16)0.0250 (15)0.0253 (15)0.0082 (12)0.0013 (12)0.0101 (12)
O60.0212 (10)0.0215 (10)0.0271 (11)0.0061 (8)0.0006 (8)0.0035 (8)
Geometric parameters (Å, º) top
Cu1—O12.5249 (18)C4—H4A0.990
Cu1—O22.4535 (18)C4—H4B0.990
Cu1—O31.9443 (17)C5—C6i1.530 (4)
Cu1—O3i1.9497 (17)C5—H5A0.990
Cu1—O41.9491 (18)C5—H5B0.990
Cu1—N12.051 (2)C6—C5i1.530 (4)
Cu1—Cu1i2.9070 (7)C6—H6A0.990
O1—C11.422 (3)C6—H6B0.990
O1—H1O0.908C7—C81.507 (4)
O2—C31.425 (3)C8—C141.390 (4)
O2—H2O0.865C8—C91.391 (4)
O3—C51.418 (3)C9—C101.388 (4)
O3—Cu1i1.9498 (17)C9—H90.950
O4—C71.275 (3)C10—C111.392 (4)
O5—C71.246 (3)C10—H100.950
N1—C21.483 (3)C11—C131.388 (4)
N1—C41.490 (3)C11—C121.507 (4)
N1—C61.504 (3)C12—H12A0.980
C1—C21.522 (4)C12—H12B0.980
C1—H1A0.990C12—H12C0.980
C1—H1B0.990C13—C141.391 (4)
C2—H2A0.990C13—H130.950
C2—H2B0.990C14—H140.950
C3—C41.507 (4)O6—H6O0.822
C3—H3A0.990O6—H6P0.898
C3—H3B0.990
O3—Cu1—O495.09 (7)C4—C3—H3A110.2
O3—Cu1—O3i83.42 (7)O2—C3—H3B110.2
O4—Cu1—O3i178.13 (7)C4—C3—H3B110.2
O3—Cu1—N1161.95 (8)H3A—C3—H3B108.5
O4—Cu1—N196.98 (8)N1—C4—C3112.7 (2)
O3i—Cu1—N184.73 (8)N1—C4—H4A109.1
O3—Cu1—O291.36 (7)C3—C4—H4A109.1
O4—Cu1—O284.90 (7)N1—C4—H4B109.1
O3i—Cu1—O296.25 (7)C3—C4—H4B109.1
N1—Cu1—O276.44 (7)H4A—C4—H4B107.8
O3—Cu1—O1114.12 (6)O3—C5—C6i107.3 (2)
O4—Cu1—O188.55 (7)O3—C5—H5A110.3
O3i—Cu1—O191.03 (7)C6i—C5—H5A110.3
N1—Cu1—O179.62 (7)O3—C5—H5B110.3
O2—Cu1—O1154.18 (6)C6i—C5—H5B110.3
O3—Cu1—Cu1i41.78 (5)H5A—C5—H5B108.5
O4—Cu1—Cu1i136.86 (6)N1—C6—C5i110.7 (2)
O3i—Cu1—Cu1i41.64 (5)N1—C6—H6A109.5
N1—Cu1—Cu1i125.05 (6)C5i—C6—H6A109.5
O2—Cu1—Cu1i95.10 (5)N1—C6—H6B109.5
O1—Cu1—Cu1i106.58 (4)C5i—C6—H6B109.5
C1—O1—Cu1101.16 (14)H6A—C6—H6B108.1
C1—O1—H1O103.7O5—C7—O4125.9 (2)
Cu1—O1—H1O89.3O5—C7—C8118.7 (2)
C3—O2—Cu1107.89 (15)O4—C7—C8115.4 (2)
C3—O2—H2O109.8C14—C8—C9118.8 (2)
Cu1—O2—H2O133.5C14—C8—C7120.4 (2)
C5—O3—Cu1128.55 (15)C9—C8—C7120.8 (2)
C5—O3—Cu1i108.71 (14)C10—C9—C8120.6 (3)
Cu1—O3—Cu1i96.58 (7)C10—C9—H9119.7
C7—O4—Cu1133.91 (17)C8—C9—H9119.7
C2—N1—C4108.6 (2)C9—C10—C11120.7 (2)
C2—N1—C6111.6 (2)C9—C10—H10119.6
C4—N1—C6111.5 (2)C11—C10—H10119.6
C2—N1—Cu1109.22 (15)C13—C11—C10118.5 (2)
C4—N1—Cu1108.73 (15)C13—C11—C12121.2 (3)
C6—N1—Cu1107.07 (15)C10—C11—C12120.3 (2)
O1—C1—C2113.6 (2)C11—C12—H12A109.5
O1—C1—H1A108.9C11—C12—H12B109.5
C2—C1—H1A108.9H12A—C12—H12B109.5
O1—C1—H1B108.9C11—C12—H12C109.5
C2—C1—H1B108.9H12A—C12—H12C109.5
H1A—C1—H1B107.7H12B—C12—H12C109.5
N1—C2—C1113.3 (2)C11—C13—C14120.9 (3)
N1—C2—H2A108.9C11—C13—H13119.5
C1—C2—H2A108.9C14—C13—H13119.5
N1—C2—H2B108.9C8—C14—C13120.4 (3)
C1—C2—H2B108.9C8—C14—H14119.8
H2A—C2—H2B107.7C13—C14—H14119.8
O2—C3—C4107.7 (2)H6O—O6—H6P102.5
O2—C3—H3A110.2
Symmetry code: (i) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O50.911.702.594 (3)168
O2—H2O···O6i0.871.822.680 (3)174
O6—H6O···O10.822.022.824 (3)165
O6—H6P···O3ii0.902.072.891 (2)151
Symmetry codes: (i) x+1, y, z+2; (ii) x1, y, z.
 

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