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In the title compound, [Cu(C2Cl3O2)2(C10H8N2)(CH4O)], the CuII cation is coordinated by bipyridyl N atoms, two trichloro­acetato O atoms and one methanol O atom in a distorted tetra­gonal pyramidal geometry. In the crystal structure, inter­molecular O—H...O, C—H...O and π–π inter­actions are found.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049105/nc2025sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049105/nc2025Isup2.hkl
Contains datablock I

CCDC reference: 630176

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.049
  • wR factor = 0.123
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C13
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14
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 0.948 Tmax scaled 0.583 Tmin scaled 0.505 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

(2,2'-Bipyridyl)methanolbis(trichloroacetato)copper(II) top
Crystal data top
[Cu(C2Cl3O2)2(C10H8N2)(CH4O)]Z = 2
Mr = 576.51F(000) = 574
Triclinic, P1Dx = 1.787 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.278 (3) ÅCell parameters from 2841 reflections
b = 9.863 (3) Åθ = 2.5–27.1°
c = 12.356 (3) ŵ = 1.80 mm1
α = 76.540 (3)°T = 293 K
β = 76.941 (3)°Block, blue
γ = 87.618 (4)°0.40 × 0.40 × 0.30 mm
V = 1071.1 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
3695 independent reflections
Radiation source: fine-focus sealed tube3233 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2000)
h = 1011
Tmin = 0.533, Tmax = 0.615k = 115
4439 measured reflectionsl = 1413
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0584P)2 + 1.0108P]
where P = (Fo2 + 2Fc2)/3
3695 reflections(Δ/σ)max = 0.003
263 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 0.56 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
Cu10.58166 (5)0.75028 (5)0.68362 (4)0.04209 (17)
N10.5505 (3)0.7244 (3)0.5346 (2)0.0377 (7)
N20.4115 (3)0.8773 (3)0.6691 (3)0.0412 (7)
O10.7632 (3)0.6427 (3)0.6710 (2)0.0520 (7)
O20.7005 (3)0.4648 (4)0.8222 (3)0.0674 (9)
O30.6191 (3)0.8061 (4)0.8158 (3)0.0592 (8)
O40.7894 (4)0.9637 (4)0.7132 (3)0.0714 (9)
O50.4325 (3)0.5722 (3)0.8034 (2)0.0539 (7)
H110.49810.52110.82390.065*
Cl10.96254 (16)0.37020 (14)0.63365 (13)0.0776 (4)
Cl20.99905 (16)0.40411 (17)0.85058 (12)0.0841 (4)
Cl31.07541 (13)0.62839 (13)0.65420 (11)0.0673 (3)
Cl40.6296 (2)0.8344 (2)1.03595 (11)0.1021 (6)
Cl50.9271 (2)0.8037 (2)0.91668 (15)0.1181 (7)
Cl60.8017 (3)1.0762 (2)0.90936 (16)0.1226 (8)
C10.6312 (4)0.6440 (4)0.4706 (3)0.0446 (9)
H10.71270.59830.49350.053*
C20.5968 (5)0.6271 (4)0.3716 (3)0.0512 (10)
H20.65510.57160.32790.061*
C30.4760 (5)0.6929 (5)0.3387 (3)0.0532 (11)
H30.44970.68120.27310.064*
C40.3934 (5)0.7769 (4)0.4039 (3)0.0473 (9)
H40.31150.82320.38220.057*
C50.4334 (4)0.7918 (4)0.5014 (3)0.0365 (8)
C60.3542 (4)0.8786 (4)0.5779 (3)0.0380 (8)
C70.2310 (5)0.9560 (4)0.5604 (4)0.0508 (10)
H70.19400.95860.49600.061*
C80.1636 (5)1.0291 (5)0.6398 (4)0.0609 (12)
H80.07811.07880.63090.073*
C90.2223 (5)1.0287 (5)0.7317 (4)0.0592 (12)
H90.17851.07960.78490.071*
C100.3470 (5)0.9520 (5)0.7445 (4)0.0533 (11)
H100.38770.95190.80680.064*
C110.9500 (5)0.4899 (4)0.7231 (4)0.0483 (10)
C120.7869 (4)0.5377 (5)0.7436 (3)0.0461 (10)
C130.7652 (5)0.9033 (5)0.9129 (4)0.0581 (12)
C140.7201 (5)0.8933 (4)0.8010 (3)0.0462 (10)
C150.3273 (6)0.5939 (6)0.9011 (4)0.0739 (15)
H15A0.36870.65600.93570.111*
H15B0.30280.50630.95490.111*
H15C0.23960.63400.87840.111*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0384 (3)0.0529 (3)0.0392 (3)0.0035 (2)0.0119 (2)0.0162 (2)
N10.0370 (16)0.0418 (17)0.0348 (16)0.0015 (13)0.0067 (13)0.0107 (13)
N20.0385 (17)0.0455 (19)0.0408 (17)0.0011 (14)0.0056 (14)0.0153 (15)
O10.0447 (16)0.0652 (19)0.0426 (15)0.0133 (14)0.0119 (12)0.0057 (14)
O20.0523 (19)0.079 (2)0.0581 (19)0.0005 (17)0.0029 (16)0.0013 (17)
O30.0551 (18)0.080 (2)0.0541 (17)0.0060 (16)0.0170 (14)0.0333 (16)
O40.093 (3)0.070 (2)0.0463 (18)0.0101 (19)0.0238 (18)0.0055 (17)
O50.0488 (16)0.0657 (19)0.0459 (16)0.0071 (14)0.0029 (13)0.0162 (14)
Cl10.0747 (9)0.0691 (8)0.0913 (10)0.0081 (6)0.0051 (7)0.0371 (7)
Cl20.0708 (8)0.1004 (11)0.0734 (8)0.0004 (7)0.0377 (7)0.0169 (8)
Cl30.0499 (6)0.0627 (7)0.0813 (8)0.0085 (5)0.0136 (6)0.0001 (6)
Cl40.1290 (14)0.1255 (14)0.0470 (7)0.0558 (11)0.0051 (8)0.0243 (8)
Cl50.0886 (11)0.1609 (18)0.0959 (12)0.0091 (11)0.0564 (10)0.0214 (11)
Cl60.183 (2)0.0966 (12)0.0959 (12)0.0677 (13)0.0146 (12)0.0406 (10)
C10.043 (2)0.048 (2)0.043 (2)0.0020 (17)0.0038 (17)0.0148 (18)
C20.059 (3)0.052 (3)0.044 (2)0.000 (2)0.006 (2)0.0192 (19)
C30.067 (3)0.058 (3)0.035 (2)0.011 (2)0.010 (2)0.0121 (19)
C40.053 (2)0.047 (2)0.044 (2)0.0000 (19)0.0169 (19)0.0085 (18)
C50.0385 (19)0.0350 (19)0.0347 (18)0.0049 (15)0.0069 (15)0.0057 (15)
C60.037 (2)0.0343 (19)0.041 (2)0.0060 (15)0.0068 (16)0.0048 (16)
C70.051 (2)0.047 (2)0.054 (2)0.0025 (19)0.015 (2)0.007 (2)
C80.051 (3)0.049 (3)0.081 (3)0.011 (2)0.012 (2)0.014 (2)
C90.053 (3)0.057 (3)0.068 (3)0.004 (2)0.001 (2)0.027 (2)
C100.053 (3)0.059 (3)0.053 (2)0.000 (2)0.007 (2)0.026 (2)
C110.048 (2)0.048 (2)0.047 (2)0.0008 (18)0.0132 (18)0.0046 (19)
C120.046 (2)0.060 (3)0.037 (2)0.004 (2)0.0128 (18)0.018 (2)
C130.068 (3)0.065 (3)0.044 (2)0.020 (2)0.019 (2)0.008 (2)
C140.054 (2)0.048 (2)0.043 (2)0.007 (2)0.0228 (19)0.012 (2)
C150.068 (3)0.088 (4)0.057 (3)0.011 (3)0.011 (2)0.022 (3)
Geometric parameters (Å, º) top
Cu1—O31.945 (3)C1—H10.9300
Cu1—O11.949 (3)C2—C31.366 (6)
Cu1—N21.988 (3)C2—H20.9300
Cu1—N12.000 (3)C3—C41.379 (6)
Cu1—O52.293 (3)C3—H30.9300
N1—C11.338 (5)C4—C51.378 (5)
N1—C51.344 (5)C4—H40.9300
N2—C101.342 (5)C5—C61.475 (5)
N2—C61.347 (5)C6—C71.378 (6)
O1—C121.251 (5)C7—C81.373 (6)
O2—C121.214 (5)C7—H70.9300
O3—C141.252 (5)C8—C91.366 (7)
O4—C141.201 (5)C8—H80.9300
O5—C151.423 (5)C9—C101.375 (6)
O5—H110.8200C9—H90.9300
Cl1—C111.779 (4)C10—H100.9300
Cl2—C111.754 (4)C11—C121.549 (6)
Cl3—C111.757 (4)C13—C141.558 (5)
Cl4—C131.755 (5)C15—H15A0.9600
Cl5—C131.764 (5)C15—H15B0.9600
Cl6—C131.742 (5)C15—H15C0.9600
C1—C21.379 (6)
O3—Cu1—O190.68 (13)C7—C6—C5124.2 (3)
O3—Cu1—N294.66 (13)C8—C7—C6118.9 (4)
O1—Cu1—N2170.13 (12)C8—C7—H7120.6
O3—Cu1—N1170.90 (13)C6—C7—H7120.6
O1—Cu1—N192.35 (12)C9—C8—C7120.0 (4)
N2—Cu1—N181.16 (12)C9—C8—H8120.0
O3—Cu1—O589.46 (12)C7—C8—H8120.0
O1—Cu1—O595.77 (12)C8—C9—C10119.0 (4)
N2—Cu1—O592.58 (12)C8—C9—H9120.5
N1—Cu1—O598.76 (11)C10—C9—H9120.5
C1—N1—C5119.3 (3)N2—C10—C9121.4 (4)
C1—N1—Cu1125.9 (3)N2—C10—H10119.3
C5—N1—Cu1114.7 (2)C9—C10—H10119.3
C10—N2—C6119.5 (4)C12—C11—Cl2111.9 (3)
C10—N2—Cu1125.6 (3)C12—C11—Cl3112.7 (3)
C6—N2—Cu1114.8 (2)Cl2—C11—Cl3108.7 (2)
C12—O1—Cu1125.0 (3)C12—C11—Cl1105.6 (3)
C14—O3—Cu1118.6 (3)Cl2—C11—Cl1108.7 (2)
C15—O5—Cu1121.3 (3)Cl3—C11—Cl1109.0 (2)
C15—O5—H11109.5O2—C12—O1129.7 (4)
Cu1—O5—H1197.7O2—C12—C11116.4 (4)
N1—C1—C2121.9 (4)O1—C12—C11113.8 (4)
N1—C1—H1119.1C14—C13—Cl6110.1 (3)
C2—C1—H1119.1C14—C13—Cl4112.8 (3)
C3—C2—C1119.1 (4)Cl6—C13—Cl4109.3 (3)
C3—C2—H2120.5C14—C13—Cl5105.7 (3)
C1—C2—H2120.5Cl6—C13—Cl5110.2 (3)
C2—C3—C4119.2 (4)Cl4—C13—Cl5108.7 (3)
C2—C3—H3120.4O4—C14—O3129.0 (4)
C4—C3—H3120.4O4—C14—C13117.0 (4)
C5—C4—C3119.5 (4)O3—C14—C13113.9 (4)
C5—C4—H4120.3O5—C15—H15A109.5
C3—C4—H4120.3O5—C15—H15B109.5
N1—C5—C4121.0 (3)H15A—C15—H15B109.5
N1—C5—C6114.5 (3)O5—C15—H15C109.5
C4—C5—C6124.5 (4)H15A—C15—H15C109.5
N2—C6—C7121.1 (4)H15B—C15—H15C109.5
N2—C6—C5114.7 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H11···O20.821.932.699 (5)155
C4—H4···O4i0.932.423.247 (6)148
C7—H7···O4i0.932.493.336 (7)151
Symmetry code: (i) x+1, y+2, z+1.
 

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