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Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810019902/su2179sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536810019902/su2179Isup2.hkl |
CCDC reference: 786404
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean
(C-C) = 0.006 Å
- R factor = 0.048
- wR factor = 0.091
- Data-to-parameter ratio = 13.8
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C8 -- C9 .. 7.77 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 -- N1 .. 13.03 su
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.51 PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ... 2 Units
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 0 ALERT type 5 Informative message, check
The title compound was synthesized by adding (E)-N'- (4-oxo-4-phenyl butane-2-ylidene) benzohydrazide (1 mmol) to a solution of Cu(OAc)2. H2O (1 mmol) in methanol (30 ml). The mixture was refluxed with stirring for 30 min. It was then placed under a fume hood, near to the a solution of another sample which had pyridine as solvent of crystallization. As a consequence pyridine diffused into the methanol solution and resulted in the formation of brown single crystals of the title complex, over several days.
The H-atoms were positioned geometrically and refined using a riding model approximation: C-H = 0.96 Å for H-methyl and 0.93 Å for all other H-atoms, with Uiso(H) = k × Ueq(C), where k = 1.5 for H-methyl and = 1.2 for all other H-atoms.
Data collection: X-AREA (Stoe & Cie, 2007); cell refinement: X-AREA (Stoe & Cie, 2007); data reduction: X-RED (Stoe & Cie, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).
[Cu2(C17H14N2O2)2(C5H5N)2] | F(000) = 868 |
Mr = 841.88 | Dx = 1.440 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 2500 reflections |
a = 9.2678 (19) Å | θ = 2.3–27.8° |
b = 20.903 (4) Å | µ = 1.15 mm−1 |
c = 11.907 (4) Å | T = 296 K |
β = 122.65 (2)° | Block, brown |
V = 1942.2 (8) Å3 | 0.25 × 0.19 × 0.08 mm |
Z = 2 |
Stoe IPDS II diffractometer | 3419 independent reflections |
Radiation source: fine-focus sealed tube | 2396 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.086 |
ϕ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan (MULABS in PLATON; Blessing, 1995; Spek, 2009) | h = −11→11 |
Tmin = 0.791, Tmax = 1.179 | k = −24→23 |
22473 measured reflections | l = −14→14 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 0.98 | w = 1/[σ2(Fo2) + (0.0421P)2] where P = (Fo2 + 2Fc2)/3 |
3419 reflections | (Δ/σ)max < 0.001 |
248 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.24 e Å−3 |
[Cu2(C17H14N2O2)2(C5H5N)2] | V = 1942.2 (8) Å3 |
Mr = 841.88 | Z = 2 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.2678 (19) Å | µ = 1.15 mm−1 |
b = 20.903 (4) Å | T = 296 K |
c = 11.907 (4) Å | 0.25 × 0.19 × 0.08 mm |
β = 122.65 (2)° |
Stoe IPDS II diffractometer | 3419 independent reflections |
Absorption correction: multi-scan (MULABS in PLATON; Blessing, 1995; Spek, 2009) | 2396 reflections with I > 2σ(I) |
Tmin = 0.791, Tmax = 1.179 | Rint = 0.086 |
22473 measured reflections |
R[F2 > 2σ(F2)] = 0.048 | 0 restraints |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 0.98 | Δρmax = 0.60 e Å−3 |
3419 reflections | Δρmin = −0.24 e Å−3 |
248 parameters |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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. |
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.72076 (6) | 0.989490 (19) | 0.59789 (4) | 0.03829 (14) | |
O1 | 0.8469 (3) | 0.91348 (12) | 0.6768 (2) | 0.0487 (6) | |
O2 | 0.5995 (3) | 1.06734 (11) | 0.5062 (2) | 0.0483 (7) | |
N1 | 0.7488 (4) | 0.98572 (15) | 0.4481 (3) | 0.0472 (5) | |
N2 | 0.6903 (4) | 1.04093 (15) | 0.3654 (3) | 0.0472 (5) | |
N3 | 0.7158 (4) | 1.01066 (15) | 0.7612 (3) | 0.0414 (7) | |
C1 | 1.0439 (5) | 0.8085 (2) | 0.8269 (4) | 0.0516 (10) | |
H1A | 1.0469 | 0.8445 | 0.8738 | 0.062* | |
C2 | 1.1150 (5) | 0.7523 (2) | 0.8941 (4) | 0.0604 (12) | |
H2A | 1.1679 | 0.7510 | 0.9862 | 0.073* | |
C3 | 1.1088 (6) | 0.6981 (2) | 0.8270 (5) | 0.0641 (12) | |
H3A | 1.1566 | 0.6601 | 0.8730 | 0.077* | |
C4 | 1.0307 (6) | 0.7005 (2) | 0.6901 (5) | 0.0635 (12) | |
H4A | 1.0251 | 0.6637 | 0.6438 | 0.076* | |
C5 | 0.9611 (5) | 0.75679 (18) | 0.6218 (4) | 0.0517 (10) | |
H5A | 0.9094 | 0.7580 | 0.5297 | 0.062* | |
C6 | 0.9678 (4) | 0.81204 (17) | 0.6902 (4) | 0.0404 (9) | |
C7 | 0.8931 (5) | 0.87399 (17) | 0.6172 (4) | 0.0435 (9) | |
C8 | 0.8818 (5) | 0.88587 (18) | 0.5004 (4) | 0.0486 (10) | |
H8A | 0.9209 | 0.8535 | 0.4696 | 0.058* | |
C9 | 0.8162 (5) | 0.94287 (19) | 0.4177 (4) | 0.0509 (10) | |
C10 | 0.8303 (6) | 0.9466 (2) | 0.2981 (4) | 0.0630 (12) | |
H10A | 0.8992 | 0.9829 | 0.3068 | 0.095* | |
H10B | 0.7180 | 0.9512 | 0.2190 | 0.095* | |
H10C | 0.8826 | 0.9082 | 0.2921 | 0.095* | |
C11 | 0.6189 (4) | 1.07952 (16) | 0.4061 (3) | 0.0377 (8) | |
C12 | 0.5563 (4) | 1.14232 (16) | 0.3377 (3) | 0.0390 (8) | |
C13 | 0.5943 (5) | 1.16228 (19) | 0.2453 (4) | 0.0555 (11) | |
H13A | 0.6581 | 1.1360 | 0.2249 | 0.067* | |
C14 | 0.5383 (6) | 1.2207 (2) | 0.1837 (5) | 0.0695 (13) | |
H14A | 0.5662 | 1.2338 | 0.1231 | 0.083* | |
C15 | 0.4425 (6) | 1.2595 (2) | 0.2104 (5) | 0.0663 (13) | |
H15A | 0.4033 | 1.2985 | 0.1669 | 0.080* | |
C16 | 0.4035 (5) | 1.2407 (2) | 0.3021 (5) | 0.0625 (12) | |
H16A | 0.3388 | 1.2673 | 0.3211 | 0.075* | |
C17 | 0.4606 (5) | 1.18260 (17) | 0.3654 (4) | 0.0476 (10) | |
H17A | 0.4347 | 1.1702 | 0.4276 | 0.057* | |
C18 | 0.7643 (6) | 0.96766 (19) | 0.8587 (4) | 0.0561 (11) | |
H18A | 0.7996 | 0.9274 | 0.8495 | 0.067* | |
C19 | 0.7642 (7) | 0.9806 (3) | 0.9721 (4) | 0.0797 (15) | |
H19A | 0.8004 | 0.9498 | 1.0385 | 0.096* | |
C20 | 0.7102 (7) | 1.0389 (2) | 0.9855 (5) | 0.0814 (16) | |
H20A | 0.7094 | 1.0486 | 1.0614 | 0.098* | |
C21 | 0.6573 (6) | 1.0830 (2) | 0.8863 (4) | 0.0700 (13) | |
H21A | 0.6188 | 1.1230 | 0.8931 | 0.084* | |
C22 | 0.6618 (5) | 1.06729 (19) | 0.7760 (4) | 0.0514 (10) | |
H22A | 0.6256 | 1.0976 | 0.7087 | 0.062* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0494 (3) | 0.0364 (2) | 0.0337 (2) | −0.0004 (2) | 0.02546 (19) | 0.0017 (2) |
O1 | 0.0575 (17) | 0.0441 (15) | 0.0517 (16) | 0.0063 (13) | 0.0342 (14) | 0.0053 (12) |
O2 | 0.0690 (18) | 0.0422 (15) | 0.0389 (15) | −0.0001 (13) | 0.0324 (14) | 0.0067 (11) |
N1 | 0.0515 (13) | 0.0442 (12) | 0.0462 (13) | 0.0004 (11) | 0.0266 (12) | 0.0062 (10) |
N2 | 0.0515 (13) | 0.0442 (12) | 0.0462 (13) | 0.0004 (11) | 0.0266 (12) | 0.0062 (10) |
N3 | 0.0501 (17) | 0.0420 (17) | 0.0330 (15) | −0.0047 (15) | 0.0231 (14) | −0.0017 (15) |
C1 | 0.049 (2) | 0.059 (3) | 0.049 (2) | 0.010 (2) | 0.028 (2) | 0.007 (2) |
C2 | 0.057 (3) | 0.079 (3) | 0.047 (2) | 0.015 (2) | 0.029 (2) | 0.021 (2) |
C3 | 0.058 (3) | 0.059 (3) | 0.072 (3) | 0.014 (2) | 0.033 (3) | 0.029 (3) |
C4 | 0.064 (3) | 0.045 (3) | 0.077 (3) | 0.009 (2) | 0.035 (3) | 0.003 (2) |
C5 | 0.056 (3) | 0.049 (3) | 0.048 (2) | 0.008 (2) | 0.027 (2) | 0.007 (2) |
C6 | 0.034 (2) | 0.044 (2) | 0.044 (2) | 0.0040 (17) | 0.0213 (18) | 0.0074 (17) |
C7 | 0.038 (2) | 0.041 (2) | 0.052 (2) | −0.0006 (17) | 0.0237 (19) | −0.0020 (18) |
C8 | 0.059 (3) | 0.039 (2) | 0.047 (2) | 0.0087 (19) | 0.028 (2) | 0.0037 (18) |
C9 | 0.056 (3) | 0.061 (3) | 0.047 (2) | −0.007 (2) | 0.036 (2) | −0.008 (2) |
C10 | 0.087 (3) | 0.064 (3) | 0.058 (3) | 0.016 (2) | 0.053 (3) | 0.012 (2) |
C11 | 0.038 (2) | 0.035 (2) | 0.0330 (19) | −0.0079 (16) | 0.0148 (17) | −0.0002 (15) |
C12 | 0.040 (2) | 0.036 (2) | 0.0319 (19) | −0.0064 (16) | 0.0139 (17) | 0.0040 (16) |
C13 | 0.068 (3) | 0.054 (3) | 0.054 (3) | 0.005 (2) | 0.039 (2) | 0.014 (2) |
C14 | 0.081 (3) | 0.066 (3) | 0.068 (3) | 0.001 (3) | 0.044 (3) | 0.031 (2) |
C15 | 0.056 (3) | 0.047 (3) | 0.074 (3) | 0.001 (2) | 0.020 (3) | 0.022 (2) |
C16 | 0.054 (3) | 0.045 (3) | 0.087 (3) | 0.004 (2) | 0.036 (3) | 0.002 (2) |
C17 | 0.051 (2) | 0.043 (2) | 0.051 (2) | −0.0061 (19) | 0.029 (2) | 0.0037 (18) |
C18 | 0.080 (3) | 0.049 (2) | 0.045 (2) | 0.004 (2) | 0.038 (2) | 0.0058 (18) |
C19 | 0.126 (4) | 0.078 (3) | 0.051 (3) | 0.012 (3) | 0.058 (3) | 0.013 (3) |
C20 | 0.127 (5) | 0.082 (3) | 0.052 (3) | 0.007 (3) | 0.059 (3) | −0.002 (3) |
C21 | 0.102 (4) | 0.058 (3) | 0.058 (3) | 0.006 (3) | 0.048 (3) | −0.009 (2) |
C22 | 0.072 (3) | 0.041 (2) | 0.046 (2) | −0.003 (2) | 0.034 (2) | −0.0011 (18) |
Cu1—O1 | 1.894 (2) | C9—C10 | 1.500 (5) |
Cu1—N1 | 1.938 (3) | C10—H10A | 0.9600 |
Cu1—O2 | 1.944 (2) | C10—H10B | 0.9600 |
Cu1—N3 | 2.018 (3) | C10—H10C | 0.9600 |
O1—C7 | 1.301 (4) | C11—C12 | 1.488 (5) |
O2—C11 | 1.323 (4) | C12—C17 | 1.385 (5) |
N1—C9 | 1.252 (5) | C12—C13 | 1.389 (5) |
N1—N2 | 1.421 (4) | C13—C14 | 1.373 (6) |
N2—C11 | 1.292 (4) | C13—H13A | 0.9300 |
N3—C22 | 1.333 (5) | C14—C15 | 1.361 (6) |
N3—C18 | 1.340 (4) | C14—H14A | 0.9300 |
C1—C2 | 1.372 (5) | C15—C16 | 1.379 (6) |
C1—C6 | 1.383 (5) | C15—H15A | 0.9300 |
C1—H1A | 0.9300 | C16—C17 | 1.376 (5) |
C2—C3 | 1.370 (6) | C16—H16A | 0.9300 |
C2—H2A | 0.9300 | C17—H17A | 0.9300 |
C3—C4 | 1.381 (6) | C18—C19 | 1.377 (6) |
C3—H3A | 0.9300 | C18—H18A | 0.9300 |
C4—C5 | 1.378 (5) | C19—C20 | 1.359 (6) |
C4—H4A | 0.9300 | C19—H19A | 0.9300 |
C5—C6 | 1.395 (5) | C20—C21 | 1.365 (6) |
C5—H5A | 0.9300 | C20—H20A | 0.9300 |
C6—C7 | 1.504 (5) | C21—C22 | 1.376 (5) |
C7—C8 | 1.361 (5) | C21—H21A | 0.9300 |
C8—C9 | 1.453 (5) | C22—H22A | 0.9300 |
C8—H8A | 0.9300 | ||
O1—Cu1—N1 | 93.94 (12) | C9—C10—H10A | 109.5 |
O1—Cu1—O2 | 174.68 (10) | C9—C10—H10B | 109.5 |
N1—Cu1—O2 | 80.87 (12) | H10A—C10—H10B | 109.5 |
O1—Cu1—N3 | 92.01 (12) | C9—C10—H10C | 109.5 |
N1—Cu1—N3 | 168.38 (13) | H10A—C10—H10C | 109.5 |
O2—Cu1—N3 | 92.90 (11) | H10B—C10—H10C | 109.5 |
C7—O1—Cu1 | 123.9 (2) | N2—C11—O2 | 124.3 (3) |
C11—O2—Cu1 | 110.4 (2) | N2—C11—C12 | 118.2 (3) |
C9—N1—N2 | 116.4 (3) | O2—C11—C12 | 117.4 (3) |
C9—N1—Cu1 | 129.1 (3) | C17—C12—C13 | 118.3 (3) |
N2—N1—Cu1 | 114.5 (2) | C17—C12—C11 | 121.1 (3) |
C11—N2—N1 | 109.2 (3) | C13—C12—C11 | 120.6 (3) |
C22—N3—C18 | 117.1 (3) | C14—C13—C12 | 120.4 (4) |
C22—N3—Cu1 | 121.8 (2) | C14—C13—H13A | 119.8 |
C18—N3—Cu1 | 121.1 (3) | C12—C13—H13A | 119.8 |
C2—C1—C6 | 120.8 (4) | C15—C14—C13 | 120.8 (4) |
C2—C1—H1A | 119.6 | C15—C14—H14A | 119.6 |
C6—C1—H1A | 119.6 | C13—C14—H14A | 119.6 |
C3—C2—C1 | 120.8 (4) | C14—C15—C16 | 119.9 (4) |
C3—C2—H2A | 119.6 | C14—C15—H15A | 120.1 |
C1—C2—H2A | 119.6 | C16—C15—H15A | 120.1 |
C2—C3—C4 | 119.3 (4) | C17—C16—C15 | 119.8 (4) |
C2—C3—H3A | 120.4 | C17—C16—H16A | 120.1 |
C4—C3—H3A | 120.4 | C15—C16—H16A | 120.1 |
C5—C4—C3 | 120.5 (4) | C16—C17—C12 | 120.9 (4) |
C5—C4—H4A | 119.7 | C16—C17—H17A | 119.6 |
C3—C4—H4A | 119.7 | C12—C17—H17A | 119.6 |
C4—C5—C6 | 120.2 (4) | N3—C18—C19 | 122.7 (4) |
C4—C5—H5A | 119.9 | N3—C18—H18A | 118.6 |
C6—C5—H5A | 119.9 | C19—C18—H18A | 118.6 |
C1—C6—C5 | 118.4 (3) | C20—C19—C18 | 119.1 (4) |
C1—C6—C7 | 120.6 (3) | C20—C19—H19A | 120.4 |
C5—C6—C7 | 120.9 (3) | C18—C19—H19A | 120.4 |
O1—C7—C8 | 125.1 (3) | C19—C20—C21 | 119.1 (4) |
O1—C7—C6 | 114.6 (3) | C19—C20—H20A | 120.4 |
C8—C7—C6 | 120.3 (3) | C21—C20—H20A | 120.4 |
C7—C8—C9 | 128.0 (3) | C20—C21—C22 | 118.9 (4) |
C7—C8—H8A | 116.0 | C20—C21—H21A | 120.5 |
C9—C8—H8A | 116.0 | C22—C21—H21A | 120.5 |
N1—C9—C8 | 118.9 (3) | N3—C22—C21 | 123.0 (4) |
N1—C9—C10 | 123.3 (4) | N3—C22—H22A | 118.5 |
C8—C9—C10 | 117.8 (3) | C21—C22—H22A | 118.5 |
N1—Cu1—O1—C7 | −11.1 (3) | O1—C7—C8—C9 | −0.8 (7) |
N3—Cu1—O1—C7 | 178.8 (3) | C6—C7—C8—C9 | −179.0 (4) |
N1—Cu1—O2—C11 | −7.6 (2) | N2—N1—C9—C8 | 178.7 (3) |
N3—Cu1—O2—C11 | 162.6 (2) | Cu1—N1—C9—C8 | 1.6 (6) |
O1—Cu1—N1—C9 | 5.3 (4) | N2—N1—C9—C10 | −2.4 (6) |
O2—Cu1—N1—C9 | −175.9 (4) | Cu1—N1—C9—C10 | −179.5 (3) |
N3—Cu1—N1—C9 | 125.9 (6) | C7—C8—C9—N1 | −5.9 (7) |
O1—Cu1—N1—N2 | −171.9 (2) | C7—C8—C9—C10 | 175.2 (4) |
O2—Cu1—N1—N2 | 6.9 (2) | N1—N2—C11—O2 | −2.3 (5) |
N3—Cu1—N1—N2 | −51.3 (7) | N1—N2—C11—C12 | 176.8 (3) |
C9—N1—N2—C11 | 177.7 (3) | Cu1—O2—C11—N2 | 8.0 (4) |
Cu1—N1—N2—C11 | −4.7 (4) | Cu1—O2—C11—C12 | −171.2 (2) |
O1—Cu1—N3—C22 | 169.8 (3) | N2—C11—C12—C17 | 172.2 (3) |
N1—Cu1—N3—C22 | 49.0 (8) | O2—C11—C12—C17 | −8.7 (5) |
O2—Cu1—N3—C22 | −8.2 (3) | N2—C11—C12—C13 | −8.5 (5) |
O1—Cu1—N3—C18 | −11.3 (3) | O2—C11—C12—C13 | 170.6 (3) |
N1—Cu1—N3—C18 | −132.1 (6) | C17—C12—C13—C14 | 0.2 (6) |
O2—Cu1—N3—C18 | 170.7 (3) | C11—C12—C13—C14 | −179.1 (4) |
C6—C1—C2—C3 | −1.5 (6) | C12—C13—C14—C15 | −1.1 (7) |
C1—C2—C3—C4 | 0.4 (7) | C13—C14—C15—C16 | 1.2 (7) |
C2—C3—C4—C5 | 0.6 (7) | C14—C15—C16—C17 | −0.5 (7) |
C3—C4—C5—C6 | −0.4 (6) | C15—C16—C17—C12 | −0.4 (6) |
C2—C1—C6—C5 | 1.7 (6) | C13—C12—C17—C16 | 0.5 (6) |
C2—C1—C6—C7 | −178.8 (4) | C11—C12—C17—C16 | 179.8 (3) |
C4—C5—C6—C1 | −0.7 (6) | C22—N3—C18—C19 | −1.7 (6) |
C4—C5—C6—C7 | 179.8 (4) | Cu1—N3—C18—C19 | 179.4 (4) |
Cu1—O1—C7—C8 | 10.8 (5) | N3—C18—C19—C20 | 1.0 (8) |
Cu1—O1—C7—C6 | −170.9 (2) | C18—C19—C20—C21 | 0.2 (8) |
C1—C6—C7—O1 | −24.9 (5) | C19—C20—C21—C22 | −0.7 (8) |
C5—C6—C7—O1 | 154.6 (3) | C18—N3—C22—C21 | 1.1 (6) |
C1—C6—C7—C8 | 153.5 (4) | Cu1—N3—C22—C21 | −179.9 (3) |
C5—C6—C7—C8 | −27.0 (5) | C20—C21—C22—N3 | 0.0 (7) |
D—H···A | D—H | H···A | D···A | D—H···A |
C18—H18A···O1 | 0.93 | 2.34 | 2.892 (6) | 117 |
C22—H22A···O2 | 0.93 | 2.37 | 2.940 (5) | 119 |
Experimental details
Crystal data | |
Chemical formula | [Cu2(C17H14N2O2)2(C5H5N)2] |
Mr | 841.88 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 9.2678 (19), 20.903 (4), 11.907 (4) |
β (°) | 122.65 (2) |
V (Å3) | 1942.2 (8) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.15 |
Crystal size (mm) | 0.25 × 0.19 × 0.08 |
Data collection | |
Diffractometer | Stoe IPDS II diffractometer |
Absorption correction | Multi-scan (MULABS in PLATON; Blessing, 1995; Spek, 2009) |
Tmin, Tmax | 0.791, 1.179 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 22473, 3419, 2396 |
Rint | 0.086 |
(sin θ/λ)max (Å−1) | 0.594 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.048, 0.091, 0.98 |
No. of reflections | 3419 |
No. of parameters | 248 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.60, −0.24 |
Computer programs: X-AREA (Stoe & Cie, 2007), X-RED (Stoe & Cie, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).
D—H···A | D—H | H···A | D···A | D—H···A |
C18—H18A···O1 | 0.93 | 2.34 | 2.892 (6) | 117 |
C22—H22A···O2 | 0.93 | 2.37 | 2.940 (5) | 119 |
Among ligand systems hydrazines and hydrazones occupy a special place because the transition metal complexes of these ligands, developed due to their chelating capacity and structural flexibility, have interesting electrical as well as magnetic properties (Rao et al., 1990), and pharmacological activities, such as antibacterial, antitumoural, antiviral antimalaria, antituberculosis (West et al., 1993).
The molecular structure of the title molecule is illustrated in Fig. I. It is a novel hydrazido-Schiff base copper(II) complex, with the CuII atom having a N2O2 square-pyramidal geometry. The bond lengths (Allen et al., 1987) and angles are within the normal ranges. The dihedral angles between the pyridine ring (N3/C18-C22) and the phenyl rings, A (C1-C6) and B (C12-C17), of the ligand are 21.4 (3) and 24.0 (2)°, respectively. The molecular structure is stabilized by intramolecular C—H···O interactions (Fig. 2, Table 1).
In the crystal the molecules are held together by normal van der Waals interactions (Fig. 3).