Literature DB >> 24454028

Di-μ-acetato-κ(4) O:O'-bis-[(1,10-phenanthroline-κ(2) N,N')(tri-fluoro-methane-sulfonato-κO)copper(II)].

Nanthawat Wannarit1, Chaveng Pakawatchai2, Sujittra Youngme1.   

Abstract

The complete molen class="Chemical">cule of the title compound, [Cu2(C2H3O2)2(CF3O3S)2(C12H8N2)2], is completed by the application of a twofold rotation and comprises two Cu(II) ions, each of which is penta-coordinated by two N atoms from a bidentate 1,10-phenanthroline (phen) ligand, two O atoms from acetate ligands and an O atom from a tri-fluoro-methane-sulfonate anion, forming a (4 + 1) distorted square-pyramidal coordination geometry. The Cu(II) ions are connected by two acetate bridges in a syn-syn configuration. The F atoms of the tri-fluoro-methane-sulfonate ligands are disordered, with site-occupation factors of 70 and 30. The molecular structure is stabilized by intra-molecular face-to-face π-π inter-actions with centroid-centroid distances in the range 3.5654 (12)-3.8775(12) Å. The crystal structure is stabilized by C-H⋯O interactions, leading to a three-dimensional lattice structure.

Entities:  

Year:  2013        PMID： 24454028      PMCID： PMC3884252          DOI： 10.1107/S1600536813027323

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For general background to this work, see: Moreira et al. (2007 ▶); n class="Chemical">Calvo et al. (2011 ▶); Reinoso et al. (2005 ▶, 2007 ▶); Ritchie et al. (2006 ▶); Wang et al. (2006 ▶). For literature used in the synthetic procedures, see: Youngme et al. (2008 ▶). For a related crystal structure, see: Tokii et al. (1990 ▶). For potential applications, see: Hill & Brown (1986 ▶); Mansuy et al. (1991 ▶); Hill & Zhang (1995 ▶). For an explanation of the τ parameter, see: Addison et al. (1984 ▶). For spectroscopic properties, see: Castro et al. (1992 ▶); Sletten & Julve (1999 ▶).

Experimental

Crystal data

[Cu2(n class="Chemical">C2H3O2)2(CF3O3S)2(C12H8N2)2] M = 903.72 Monoclinin class="Chemical">c, a = 13.1198 (5) Å b = 16.1282 (6) Å c = 16.3659 (6) Å β = 95.507 (1)° V = 3447.0 (2) Å3 Z = 4 Mo Kα radiation μ = 1.45 mm−1 T = 293 K 0.24 × 0.21 × 0.18 mm

Data collection

Bruker SMART APEX Cn class="Chemical">CD diffractometer Absorption corren class="Chemical">ction: multi-scan (SADABS; Sheldrick, 2000 ▶) T min = 0.872, T max = 1.000 23313 measured reflectioical">ns 4178 independent reflectioical">ns 3491 reflectioical">ns with I > 2σ(I) R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.034 wR(F 2) = 0.102 S = 1.04 4178 reflectioical">ns 272 parameters H-atom parameters coical">nstrained Δρmax = 0.37 e Å−3 Δρmin = −0.32 e Å−3 Data collen class="Chemical">ction: SMART (Bruker, 2000 ▶); cell refinement: SMART; data reduction: SAINT (Bruker, 2000 ▶) and SHELXTL (Sheldrick, 2008 ▶); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: PLATON (Spek, 2009 ▶) and pubCIF (Westrip, 2010 ▶). Crystal strun class="Chemical">cture: contains datablock(s) global, I. DOI: 10.1107/S1600536813027323/im2439sup1.cif Structure fan class="Chemical">ctors: contains datablock(s) I. DOI: 10.1107/S1600536813027323/im2439Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Cu2(C2H3O2)2(CF3O3S)2(C12H8N2)2]F(000) = 1816
Mr = 903.72Dx = 1.741 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 8485 reflections
a = 13.1198 (5) Åθ = 2.3–26.4°
b = 16.1282 (6) ŵ = 1.45 mm−1
c = 16.3659 (6) ÅT = 293 K
β = 95.507 (1)°Block, blue
V = 3447.0 (2) Å30.24 × 0.21 × 0.18 mm
Z = 4
Bruker SMART APEX CCD diffractometer4178 independent reflections
Radiation source: fine-focus sealed tube3491 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
phi and ω scansθmax = 28.1°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)h = −17→17
Tmin = 0.872, Tmax = 1.000k = −21→21
23313 measured reflectionsl = −21→21
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 1.04w = 1/[σ2(Fo2) + (0.0624P)2 + 1.5014P] where P = (Fo2 + 2Fc2)/3
4178 reflections(Δ/σ)max = 0.001
272 parametersΔρmax = 0.37 e Å−3
0 restraintsΔρmin = −0.32 e Å−3
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
xyzUiso*/UeqOcc. (<1)
Cu10.59608 (2)0.99743 (1)0.70547 (2)0.0458 (1)
S10.78035 (4)1.01647 (3)0.56674 (3)0.0539 (2)
F10.8335 (6)0.8733 (4)0.6161 (4)0.176 (4)0.700
F20.9340 (5)0.9174 (4)0.5429 (4)0.137 (2)0.700
F30.9359 (6)0.9687 (6)0.6618 (6)0.199 (4)0.700
O10.63242 (11)1.07473 (9)0.79413 (10)0.0626 (5)
O20.51246 (12)1.08054 (9)0.64547 (10)0.0608 (5)
O30.73435 (13)1.03226 (11)0.64052 (11)0.0712 (6)
O40.8331 (2)1.08491 (14)0.53822 (17)0.1123 (10)
O50.7149 (2)0.97542 (18)0.50650 (17)0.1224 (11)
N10.53445 (12)0.90229 (9)0.63975 (10)0.0449 (5)
N20.68014 (12)0.90588 (10)0.76211 (9)0.0472 (5)
C10.46043 (16)0.90316 (14)0.57797 (12)0.0556 (7)
C20.41990 (18)0.83081 (17)0.54255 (14)0.0640 (8)
C30.45639 (18)0.75590 (15)0.56951 (15)0.0633 (8)
C40.53672 (15)0.75244 (12)0.63350 (13)0.0509 (6)
C50.57234 (13)0.82808 (11)0.66659 (11)0.0423 (5)
C60.65295 (13)0.82997 (11)0.73215 (11)0.0430 (5)
C70.58190 (18)0.67773 (13)0.66651 (17)0.0649 (8)
C80.65946 (18)0.67936 (13)0.72685 (16)0.0642 (8)
C90.69878 (15)0.75606 (13)0.76071 (13)0.0526 (6)
C100.78116 (18)0.76280 (16)0.82166 (15)0.0664 (8)
C110.81020 (18)0.83952 (18)0.85040 (15)0.0701 (8)
C120.75733 (17)0.91011 (15)0.82085 (13)0.0605 (7)
C130.57629 (16)1.10508 (11)0.84421 (13)0.0514 (6)
C140.6188 (2)1.17618 (14)0.89565 (17)0.0706 (8)
C150.8783 (3)0.9414 (2)0.5977 (2)0.0953 (14)
F3A0.9596 (9)0.9817 (7)0.6337 (13)0.153 (7)0.300
F1A0.8515 (8)0.8809 (8)0.6463 (7)0.083 (3)0.300
F2A0.9048 (15)0.9173 (13)0.5189 (12)0.193 (8)0.300
H10.435200.953900.558000.0670*
H20.367500.833600.500100.0770*
H30.428800.707300.546100.0760*
H70.557400.627000.646000.0780*
H120.776600.961600.842900.0730*
H14A0.689701.183800.887600.1060*
H14B0.612401.164600.952500.1060*
H14C0.581401.225700.879900.1060*
H80.688000.629700.746800.0770*
H100.815500.715700.842200.0800*
H110.865600.844800.890000.0840*
U11U22U33U12U13U23
Cu10.0501 (2)0.0364 (1)0.0522 (2)0.0032 (1)0.0111 (1)−0.0044 (1)
S10.0583 (3)0.0503 (3)0.0537 (3)0.0031 (2)0.0083 (2)0.0036 (2)
F10.280 (8)0.069 (3)0.194 (7)0.081 (4)0.099 (6)0.051 (4)
F20.115 (3)0.157 (5)0.152 (4)0.072 (3)0.077 (4)0.039 (4)
F30.128 (6)0.280 (9)0.172 (5)0.051 (5)−0.073 (5)0.031 (5)
O10.0620 (9)0.0553 (8)0.0732 (10)−0.0075 (7)0.0200 (7)−0.0240 (7)
O20.0659 (9)0.0482 (7)0.0716 (9)0.0163 (7)0.0235 (7)0.0118 (7)
O30.0704 (10)0.0658 (10)0.0820 (11)0.0007 (8)0.0305 (9)−0.0070 (9)
O40.135 (2)0.0787 (14)0.1311 (19)−0.0137 (13)0.0530 (16)0.0345 (13)
O50.127 (2)0.131 (2)0.0992 (18)0.0116 (17)−0.0404 (16)−0.0369 (16)
N10.0464 (8)0.0425 (8)0.0464 (8)0.0047 (6)0.0076 (6)−0.0021 (6)
N20.0475 (8)0.0505 (9)0.0444 (8)0.0024 (7)0.0084 (6)−0.0017 (6)
C10.0570 (11)0.0594 (12)0.0500 (11)0.0093 (9)0.0027 (9)−0.0019 (9)
C20.0589 (12)0.0782 (16)0.0539 (12)−0.0017 (10)−0.0005 (9)−0.0116 (10)
C30.0647 (13)0.0629 (13)0.0634 (13)−0.0117 (10)0.0125 (10)−0.0195 (10)
C40.0527 (10)0.0442 (9)0.0586 (11)−0.0023 (8)0.0194 (9)−0.0061 (8)
C50.0433 (8)0.0400 (8)0.0458 (9)0.0023 (7)0.0154 (7)−0.0022 (7)
C60.0423 (8)0.0433 (9)0.0456 (9)0.0042 (7)0.0154 (7)0.0017 (7)
C70.0725 (14)0.0384 (10)0.0869 (16)−0.0017 (9)0.0240 (13)−0.0038 (10)
C80.0719 (14)0.0399 (10)0.0845 (16)0.0131 (9)0.0271 (12)0.0100 (10)
C90.0505 (10)0.0547 (11)0.0554 (11)0.0112 (8)0.0189 (9)0.0101 (9)
C100.0628 (13)0.0766 (15)0.0608 (13)0.0211 (11)0.0104 (10)0.0149 (11)
C110.0553 (12)0.1009 (19)0.0528 (12)0.0110 (12)−0.0016 (10)0.0062 (12)
C120.0567 (11)0.0728 (14)0.0515 (11)−0.0018 (10)0.0028 (9)−0.0072 (10)
C130.0623 (11)0.0364 (8)0.0575 (11)−0.0067 (8)0.0154 (9)−0.0053 (8)
C140.0791 (15)0.0531 (12)0.0838 (16)−0.0205 (11)0.0291 (13)−0.0256 (11)
C150.083 (2)0.098 (2)0.109 (3)0.0357 (18)0.0305 (19)0.0181 (19)
F3A0.046 (3)0.082 (5)0.32 (2)0.000 (3)−0.039 (7)0.004 (8)
F1A0.093 (4)0.075 (5)0.087 (5)0.038 (3)0.042 (3)0.038 (4)
F2A0.165 (14)0.234 (16)0.185 (14)0.086 (10)0.037 (10)−0.120 (12)
Cu1—O11.9376 (16)C3—C41.414 (3)
Cu1—O21.9385 (16)C4—C51.397 (3)
Cu1—O32.2597 (18)C4—C71.426 (3)
Cu1—N11.9995 (15)C5—C61.433 (2)
Cu1—N22.0148 (16)C6—C91.395 (3)
S1—O31.4237 (18)C7—C81.349 (4)
S1—O41.406 (2)C8—C91.431 (3)
S1—O51.409 (3)C9—C101.403 (3)
S1—C151.803 (4)C10—C111.365 (4)
F1—C151.295 (8)C11—C121.395 (4)
F1A—C151.327 (13)C13—C141.498 (3)
F2—C151.270 (7)C1—H10.9302
F2A—C151.42 (2)C2—H20.9304
F3—C151.309 (10)C3—H30.9304
F3A—C151.337 (15)C7—H70.9299
O1—C131.253 (3)C8—H80.9300
O2—C13i1.256 (3)C10—H100.9295
N1—C11.333 (3)C11—H110.9301
N1—C51.353 (2)C12—H120.9307
N2—C121.329 (3)C14—H14A0.9598
N2—C61.354 (2)C14—H14B0.9605
C1—C21.386 (3)C14—H14C0.9596
C2—C31.358 (4)
Cu1···O53.760 (3)O4···H3iv2.3363
Cu1···O1i3.2474 (15)O4···H11v2.7477
Cu1···O2i3.2315 (16)O5···H14Bv2.7315
Cu1···N1i3.5407 (16)O5···H1vi2.4275
Cu1···N2i3.9955 (16)N1···Cu1i3.5407 (16)
Cu1···C1i3.991 (2)N2···F1A3.103 (11)
Cu1···C5i4.1970 (18)N2···Cu1i3.9955 (16)
Cu1···H8ii3.5723N2···C1i3.344 (3)
F1···O32.920 (7)C1···C12i3.439 (3)
F1···O52.796 (7)C1···O5vi3.229 (3)
F1···C63.251 (8)C1···N2i3.344 (3)
F1···C14iii3.249 (7)C1···C13i3.546 (3)
F1A···N23.103 (11)C1···Cu1i3.991 (2)
F1A···C63.184 (11)C3···O4vii3.213 (3)
F1A···C123.254 (11)C3···C9i3.599 (3)
F1A···O53.160 (12)C5···C6i3.525 (2)
F1A···O32.881 (12)C5···Cu1i4.1970 (18)
F2···O53.027 (7)C5···C5i3.472 (2)
F2···O43.006 (7)C6···C5i3.525 (2)
F2A···O42.89 (2)C6···F1A3.184 (11)
F2A···O52.65 (2)C6···F13.251 (8)
F3···O42.983 (10)C8···O1iii3.256 (3)
F3···O32.826 (8)C9···C3i3.599 (3)
F3A···O42.733 (16)C11···O4viii3.293 (4)
F3A···O33.078 (12)C12···C1i3.439 (3)
F1···H14Ciii2.6275C12···F1A3.254 (11)
F1A···H14Ciii2.7013C13···C13i3.512 (3)
F3A···H7iv2.6700C13···C1i3.546 (3)
O1···C8ii3.256 (3)C13···O5viii3.335 (3)
O1···Cu1i3.2474 (15)C14···O5viii3.228 (4)
O2···Cu1i3.2315 (16)C14···F1ii3.249 (7)
O3···F32.826 (8)C2···H14Bv3.0447
O3···F12.920 (7)C8···H14Aiii2.8533
O3···F3A3.078 (12)C13···H1i2.9284
O3···F1A2.881 (12)H1···C13i2.9284
O4···F32.983 (10)H1···O5vi2.4275
O4···C3iv3.213 (3)H1···O22.6401
O4···F23.006 (7)H3···H72.5822
O4···C11v3.293 (4)H3···O4vii2.3363
O4···F2A2.89 (2)H7···F3Avii2.6700
O4···F3A2.733 (16)H7···H32.5822
O5···Cu13.760 (3)H8···H102.5804
O5···F2A2.65 (2)H8···Cu1iii3.5723
O5···C13v3.335 (3)H8···O1iii2.6624
O5···C14v3.228 (4)H8···O3iii2.5589
O5···F23.027 (7)H10···H82.5804
O5···F1A3.160 (12)H11···O4viii2.7477
O5···F12.796 (7)H12···O12.6934
O5···C1vi3.229 (3)H14A···C8ii2.8533
O1···H122.6934H14B···C2viii3.0447
O1···H8ii2.6624H14B···O5viii2.7315
O2···H12.6401H14C···F1ii2.6275
O3···H8ii2.5589H14C···F1Aii2.7013
O1—Cu1—O291.21 (6)C8—C9—C10124.5 (2)
O1—Cu1—O392.37 (6)C9—C10—C11119.1 (2)
O1—Cu1—N1162.62 (7)C10—C11—C12120.5 (2)
O1—Cu1—N292.44 (6)N2—C12—C11121.8 (2)
O2—Cu1—O391.76 (7)O1—C13—C14117.14 (19)
O2—Cu1—N194.48 (6)O1—C13—O2i125.13 (18)
O2—Cu1—N2176.35 (6)O2i—C13—C14117.73 (19)
O3—Cu1—N1103.84 (7)S1—C15—F1107.9 (4)
O3—Cu1—N288.28 (6)S1—C15—F2116.7 (4)
N1—Cu1—N281.97 (6)S1—C15—F3109.9 (5)
O3—S1—O4113.79 (13)S1—C15—F1A116.1 (5)
O3—S1—O5113.45 (13)S1—C15—F2A99.1 (8)
O3—S1—C15103.33 (13)S1—C15—F3A108.3 (5)
O4—S1—O5115.02 (16)F1—C15—F2102.1 (5)
O4—S1—C15105.09 (16)F1—C15—F3109.8 (6)
O5—S1—C15104.55 (16)F2—C15—F3110.0 (6)
Cu1—O1—C13128.57 (14)F1A—C15—F2A116.4 (10)
Cu1—O2—C13i129.53 (14)F1A—C15—F3A109.8 (9)
Cu1—O3—S1141.19 (11)F2A—C15—F3A106.2 (12)
Cu1—N1—C1128.86 (14)N1—C1—H1118.98
Cu1—N1—C5112.78 (12)C2—C1—H1118.97
C1—N1—C5118.28 (16)C1—C2—H2119.86
Cu1—N2—C6112.49 (12)C3—C2—H2119.87
Cu1—N2—C12129.82 (15)C2—C3—H3120.32
C6—N2—C12117.66 (17)C4—C3—H3120.31
N1—C1—C2122.0 (2)C4—C7—H7119.34
C1—C2—C3120.3 (2)C8—C7—H7119.47
C2—C3—C4119.4 (2)C7—C8—H8119.37
C3—C4—C5116.78 (18)C9—C8—H8119.37
C3—C4—C7124.6 (2)C9—C10—H10120.49
C5—C4—C7118.66 (19)C11—C10—H10120.44
N1—C5—C4123.22 (17)C10—C11—H11119.78
N1—C5—C6116.49 (16)C12—C11—H11119.74
C4—C5—C6120.29 (17)N2—C12—H12119.07
N2—C6—C5116.13 (16)C11—C12—H12119.09
N2—C6—C9124.13 (17)C13—C14—H14A109.53
C5—C6—C9119.74 (17)C13—C14—H14B109.45
C4—C7—C8121.2 (2)C13—C14—H14C109.45
C7—C8—C9121.3 (2)H14A—C14—H14B109.50
C6—C9—C8118.75 (19)H14A—C14—H14C109.50
C6—C9—C10116.73 (19)H14B—C14—H14C109.39
O2—Cu1—O1—C1368.10 (18)Cu1—N1—C1—C2−174.67 (16)
O3—Cu1—O1—C13159.91 (17)C5—N1—C1—C21.8 (3)
N2—Cu1—O1—C13−111.71 (17)Cu1—N1—C5—C4176.12 (15)
O1—Cu1—O2—C13i−78.62 (18)Cu1—N1—C5—C6−4.0 (2)
O3—Cu1—O2—C13i−171.03 (18)C1—N1—C5—C4−0.9 (3)
N1—Cu1—O2—C13i84.94 (18)C1—N1—C5—C6178.99 (17)
O1—Cu1—O3—S1−175.37 (18)Cu1—N2—C6—C50.7 (2)
O2—Cu1—O3—S1−84.09 (18)Cu1—N2—C6—C9−179.80 (15)
N1—Cu1—O3—S110.96 (19)C12—N2—C6—C5−177.49 (17)
N2—Cu1—O3—S192.26 (18)C12—N2—C6—C92.0 (3)
O2—Cu1—N1—C1−0.85 (18)Cu1—N2—C12—C11−176.94 (16)
O2—Cu1—N1—C5−177.49 (13)C6—N2—C12—C110.9 (3)
O3—Cu1—N1—C1−93.78 (17)N1—C1—C2—C3−1.1 (3)
O3—Cu1—N1—C589.58 (13)C1—C2—C3—C4−0.6 (3)
N2—Cu1—N1—C1−180.00 (18)C2—C3—C4—C51.4 (3)
N2—Cu1—N1—C53.37 (13)C2—C3—C4—C7−179.5 (2)
O1—Cu1—N2—C6161.25 (13)C3—C4—C7—C8179.0 (2)
O1—Cu1—N2—C12−20.80 (18)C5—C4—C7—C8−1.9 (3)
O3—Cu1—N2—C6−106.45 (13)C7—C4—C5—C60.2 (3)
O3—Cu1—N2—C1271.50 (18)C3—C4—C5—N1−0.7 (3)
N1—Cu1—N2—C6−2.21 (12)C3—C4—C5—C6179.43 (18)
N1—Cu1—N2—C12175.74 (18)C7—C4—C5—N1−179.86 (19)
O4—S1—O3—Cu1146.81 (18)C4—C5—C6—C92.6 (3)
O5—S1—O3—Cu112.8 (2)N1—C5—C6—N22.2 (2)
C15—S1—O3—Cu1−99.8 (2)N1—C5—C6—C9−177.30 (17)
O3—S1—C15—F167.4 (4)C4—C5—C6—N2−177.90 (17)
O3—S1—C15—F2−178.4 (4)N2—C6—C9—C10−3.1 (3)
O3—S1—C15—F3−52.3 (5)C5—C6—C9—C8−3.8 (3)
O4—S1—C15—F1−173.0 (4)C5—C6—C9—C10176.37 (18)
O4—S1—C15—F2−58.8 (4)N2—C6—C9—C8176.76 (19)
O4—S1—C15—F367.2 (5)C4—C7—C8—C90.6 (4)
O5—S1—C15—F1−51.5 (4)C7—C8—C9—C62.2 (3)
O5—S1—C15—F262.7 (4)C7—C8—C9—C10−178.0 (2)
O5—S1—C15—F3−171.3 (5)C8—C9—C10—C11−178.5 (2)
Cu1—O1—C13—C14−167.96 (15)C6—C9—C10—C111.3 (3)
Cu1—O1—C13—O2i12.1 (3)C9—C10—C11—C121.4 (4)
Cu1—O2—C13i—O1i−5.3 (3)C10—C11—C12—N2−2.6 (4)
Cu1—O2—C13i—C14i174.68 (15)
D—H···AD—HH···AD···AD—H···A
C1—H1···O5vi0.932.433.229 (3)144
C3—H3···O4vii0.932.343.213 (3)157
C8—H8···O3iii0.932.563.421 (3)154
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A D—HH⋯A D⋯A D—H⋯A
C1—H1⋯O5i 0.932.433.229 (3)144
C3—H3⋯O4ii 0.932.343.213 (3)157
C8—H8⋯O3iii 0.932.563.421 (3)154

Symmetry codes: (i) ; (ii) ; (iii) .

  7 in total

1.  Sustained epoxidation of olefins by oxygen donors catalyzed by transition metal-substituted polyoxometalates, oxidatively resistant inorganic analogs of metalloporphyrins.

Authors:  C L Hill; R B Brown
Journal:  J Am Chem Soc       Date:  1986-02-01       Impact factor: 15.419

2.  Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory:  Magnetic Coupling in Cu Binuclear Complexes.

Authors:  Ibério de P R Moreira; Ramon Costa; Michael Filatov; Francesc Illas
Journal:  J Chem Theory Comput       Date:  2007-05       Impact factor: 6.006

3.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

4.  Unsymmetrical surface modification of a heteropolyoxotungstate via in-situ generation of monomeric and dimeric copper(II) species.

Authors:  Chris Ritchie; Eric Burkholder; Paul Kögerler; Leroy Cronin
Journal:  Dalton Trans       Date:  2006-02-24       Impact factor: 4.390

5.  Organic-inorganic hybrids based on novel bimolecular [Si2W22Cu2O78(H2O)]12- polyoxometalates and the polynuclear complex cations [Cu(ac)(phen)(H2O)]n n+ (n=2, 3).

Authors:  Santiago Reinoso; Pablo Vitoria; Leire San Felices; Luis Lezama; Juan M Gutiérrez-Zorrilla
Journal:  Chemistry       Date:  2005-02-18       Impact factor: 5.236

6.  Coexistence of five different copper(II)-phenanthroline species in the crystal packing of inorganic-metalorganic hybrids based on Keggin polyoxometalates and copper(II)-phenanthroline-oxalate complexes.

Authors:  Santiago Reinoso; Pablo Vitoria; Juan M Gutiérrez-Zorrilla; Luis Lezama; Juan M Madariaga; Leire San Felices; Amaia Iturrospe
Journal:  Inorg Chem       Date:  2007-04-05       Impact factor: 5.165

7.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  7 in total

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