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In the title mononuclear complex, [Cu(C8H5Cl2O3)2(C12H8N2)(H2O)], the CuII atom exists in a slightly distorted square-pyramidal coordination environment involving two carboxylate O atoms from two monodentate 2,4-dichloro­phenoxy­acetate ligands, two N atoms from a 1,10-phenanthroline ligand and one water mol­ecule. A supra­molecular structure is constructed by hydrogen-bonding and π–π stacking inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029163/gk2021sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029163/gk2021Isup2.hkl
Contains datablock I

CCDC reference: 621320

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.041
  • wR factor = 0.112
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Aquabis(2,4-dichlorophenoxyacetato)(1,10-phenanthroline-κ2N,N')copper(II) top
Crystal data top
[Cu(C8H5Cl2O3)2(C12H8N2)(H2O)]Z = 2
Mr = 701.80F(000) = 710
Triclinic, P1Dx = 1.660 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6317 (17) ÅCell parameters from 10680 reflections
b = 12.595 (3) Åθ = 3.1–27.5°
c = 14.491 (3) ŵ = 1.21 mm1
α = 111.07 (3)°T = 295 K
β = 95.34 (3)°Prism, blue
γ = 103.22 (3)°0.20 × 0.15 × 0.10 mm
V = 1404.2 (7) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
6345 independent reflections
Radiation source: fine-focus sealed tube4744 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1111
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1616
Tmin = 0.794, Tmax = 0.889l = 1718
13741 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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.112H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0461P)2 + 0.9049P]
where P = (Fo2 + 2Fc2)/3
6345 reflections(Δ/σ)max = 0.001
385 parametersΔρmax = 0.40 e Å3
3 restraintsΔρmin = 0.52 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.82139 (4)0.77380 (3)0.49726 (2)0.03767 (11)
Cl10.80911 (18)0.55951 (12)0.00631 (8)0.1054 (4)
Cl20.47841 (11)0.46623 (7)0.26475 (7)0.0624 (2)
Cl30.18837 (13)1.15524 (10)1.09429 (8)0.0806 (3)
Cl40.77288 (11)1.22261 (9)0.99135 (7)0.0746 (3)
N10.9527 (3)0.73088 (19)0.38873 (17)0.0376 (5)
N20.7937 (3)0.60307 (19)0.47716 (17)0.0380 (5)
O1w1.0545 (3)0.85730 (17)0.61717 (17)0.0482 (5)
O10.6809 (3)0.79873 (17)0.59608 (15)0.0478 (5)
O20.8491 (3)0.96983 (19)0.71038 (17)0.0570 (6)
O30.6183 (3)1.02301 (18)0.80845 (16)0.0540 (6)
O40.8053 (2)0.91330 (16)0.47212 (15)0.0424 (4)
O50.6803 (3)1.03376 (17)0.43912 (17)0.0513 (5)
O60.5313 (3)0.71996 (16)0.35554 (15)0.0470 (5)
C10.7160 (5)0.6071 (3)0.0960 (2)0.0605 (9)
C20.6402 (4)0.5264 (3)0.1329 (2)0.0559 (8)
C30.5749 (4)0.5669 (2)0.2179 (2)0.0442 (7)
C40.5869 (3)0.6867 (2)0.2668 (2)0.0420 (6)
C50.6579 (4)0.7642 (3)0.2250 (2)0.0524 (8)
C60.7241 (5)0.7241 (3)0.1400 (2)0.0610 (9)
C70.5195 (4)0.8397 (2)0.3972 (2)0.0489 (7)
C80.6811 (3)0.9352 (2)0.4394 (2)0.0395 (6)
C90.7169 (4)0.8957 (2)0.6746 (2)0.0430 (6)
C100.5704 (4)0.9132 (2)0.7228 (2)0.0458 (7)
C110.5110 (4)1.0468 (2)0.8703 (2)0.0412 (6)
C120.5704 (4)1.1427 (2)0.9628 (2)0.0444 (7)
C130.4729 (4)1.1743 (3)1.0318 (2)0.0502 (7)
C140.3121 (4)1.1113 (3)1.0075 (2)0.0487 (7)
C150.2485 (4)1.0181 (3)0.9162 (3)0.0545 (8)
C160.3480 (4)0.9862 (3)0.8475 (2)0.0501 (7)
C171.0317 (4)0.7990 (3)0.3466 (2)0.0425 (6)
C181.1157 (4)0.7560 (3)0.2703 (2)0.0484 (7)
C191.1192 (4)0.6405 (3)0.2375 (2)0.0510 (7)
C201.0376 (4)0.5653 (2)0.2801 (2)0.0431 (6)
C211.0301 (4)0.4424 (3)0.2518 (2)0.0531 (8)
C220.9480 (4)0.3773 (3)0.2971 (3)0.0558 (8)
C230.8639 (3)0.4270 (2)0.3758 (2)0.0439 (7)
C240.7757 (4)0.3649 (3)0.4264 (3)0.0520 (8)
C250.6992 (4)0.4220 (3)0.4993 (3)0.0530 (8)
C260.7118 (4)0.5419 (3)0.5234 (2)0.0458 (7)
C270.8688 (3)0.5469 (2)0.4041 (2)0.0357 (6)
C280.9559 (3)0.6157 (2)0.3562 (2)0.0365 (6)
H1w11.127 (3)0.894 (2)0.595 (3)0.072*
H1w21.010 (4)0.904 (2)0.655 (2)0.072*
H2A0.63320.44630.10130.067*
H5A0.66130.84380.25430.063*
H6A0.77370.77680.11300.073*
H7A0.45750.84700.45050.059*
H7B0.45950.85400.34500.059*
H10A0.48520.91400.67460.055*
H10B0.52870.84850.74320.055*
H13A0.51511.23731.09380.060*
H15A0.13910.97670.90050.065*
H16A0.30480.92340.78550.060*
H17A1.03110.87800.36880.051*
H18A1.16920.80560.24170.058*
H19A1.17570.61170.18680.061*
H21A1.08300.40700.20120.064*
H22A0.94560.29790.27690.067*
H24A0.76940.28540.41050.062*
H25A0.63920.38130.53250.064*
H26A0.66070.58010.57380.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0432 (2)0.02958 (17)0.04026 (19)0.01107 (13)0.01490 (14)0.01162 (13)
Cl10.1349 (11)0.1145 (10)0.0642 (6)0.0403 (8)0.0575 (7)0.0197 (6)
Cl20.0729 (6)0.0393 (4)0.0615 (5)0.0023 (4)0.0186 (4)0.0115 (3)
Cl30.0756 (7)0.0861 (7)0.0817 (7)0.0267 (5)0.0468 (6)0.0249 (5)
Cl40.0522 (5)0.0683 (6)0.0687 (6)0.0053 (4)0.0158 (4)0.0001 (4)
N10.0380 (12)0.0359 (12)0.0388 (12)0.0099 (9)0.0096 (10)0.0143 (10)
N20.0386 (12)0.0303 (11)0.0435 (12)0.0091 (9)0.0091 (10)0.0127 (9)
O1w0.0450 (12)0.0420 (11)0.0560 (13)0.0128 (9)0.0109 (10)0.0169 (10)
O10.0535 (13)0.0364 (10)0.0488 (11)0.0093 (9)0.0228 (10)0.0101 (9)
O20.0545 (14)0.0460 (12)0.0556 (13)0.0043 (10)0.0239 (11)0.0056 (10)
O30.0523 (13)0.0420 (11)0.0527 (12)0.0078 (9)0.0232 (10)0.0018 (9)
O40.0404 (11)0.0343 (10)0.0540 (12)0.0129 (8)0.0116 (9)0.0169 (9)
O50.0518 (13)0.0408 (11)0.0693 (14)0.0204 (9)0.0194 (11)0.0243 (10)
O60.0548 (13)0.0340 (10)0.0456 (11)0.0118 (9)0.0173 (10)0.0068 (8)
C10.074 (2)0.070 (2)0.0362 (16)0.0255 (18)0.0163 (16)0.0149 (15)
C20.062 (2)0.0490 (18)0.0459 (17)0.0177 (15)0.0096 (15)0.0051 (14)
C30.0456 (17)0.0402 (15)0.0396 (15)0.0108 (12)0.0048 (12)0.0090 (12)
C40.0403 (16)0.0440 (15)0.0382 (14)0.0122 (12)0.0050 (12)0.0125 (12)
C50.069 (2)0.0460 (17)0.0430 (16)0.0194 (15)0.0090 (15)0.0172 (14)
C60.080 (3)0.069 (2)0.0423 (17)0.0214 (18)0.0138 (17)0.0298 (16)
C70.0454 (17)0.0412 (16)0.0557 (18)0.0156 (13)0.0155 (14)0.0105 (13)
C80.0469 (16)0.0345 (14)0.0389 (14)0.0175 (12)0.0193 (12)0.0103 (11)
C90.0541 (18)0.0390 (15)0.0392 (15)0.0146 (13)0.0188 (13)0.0159 (12)
C100.0497 (17)0.0397 (15)0.0418 (15)0.0112 (13)0.0132 (13)0.0086 (12)
C110.0448 (16)0.0373 (14)0.0442 (15)0.0154 (12)0.0156 (13)0.0149 (12)
C120.0458 (17)0.0385 (15)0.0451 (16)0.0086 (12)0.0119 (13)0.0133 (12)
C130.061 (2)0.0473 (17)0.0402 (15)0.0144 (14)0.0144 (14)0.0144 (13)
C140.0537 (19)0.0494 (17)0.0516 (17)0.0209 (14)0.0233 (15)0.0224 (14)
C150.0436 (18)0.0522 (18)0.066 (2)0.0120 (14)0.0153 (15)0.0216 (16)
C160.0486 (18)0.0441 (16)0.0490 (17)0.0098 (13)0.0093 (14)0.0105 (13)
C170.0438 (16)0.0402 (15)0.0450 (15)0.0095 (12)0.0105 (13)0.0193 (12)
C180.0480 (18)0.0533 (18)0.0449 (16)0.0104 (14)0.0144 (14)0.0213 (14)
C190.0484 (18)0.0595 (19)0.0388 (15)0.0136 (14)0.0150 (13)0.0113 (14)
C200.0414 (16)0.0426 (15)0.0373 (14)0.0136 (12)0.0052 (12)0.0060 (12)
C210.0559 (19)0.0429 (16)0.0514 (18)0.0212 (14)0.0149 (15)0.0025 (14)
C220.063 (2)0.0334 (15)0.0594 (19)0.0161 (14)0.0097 (16)0.0044 (14)
C230.0407 (16)0.0330 (14)0.0492 (16)0.0080 (12)0.0020 (13)0.0093 (12)
C240.0495 (18)0.0324 (15)0.068 (2)0.0056 (13)0.0030 (15)0.0180 (14)
C250.0499 (18)0.0410 (16)0.067 (2)0.0019 (13)0.0073 (16)0.0282 (15)
C260.0444 (17)0.0443 (16)0.0507 (17)0.0091 (13)0.0134 (14)0.0219 (13)
C270.0352 (14)0.0272 (12)0.0388 (14)0.0094 (10)0.0040 (11)0.0065 (10)
C280.0388 (15)0.0294 (13)0.0362 (13)0.0098 (11)0.0041 (11)0.0076 (10)
Geometric parameters (Å, º) top
Cu1—O11.947 (2)C7—H7B0.9700
Cu1—O41.950 (2)C9—C101.522 (4)
Cu1—N12.013 (2)C10—H10A0.9700
Cu1—N22.017 (2)C10—H10B0.9700
Cu1—O1w2.289 (2)C11—C121.394 (4)
Cl1—C11.734 (3)C11—C161.382 (4)
Cl2—C31.733 (3)C12—C131.374 (4)
Cl3—C141.746 (3)C13—C141.373 (5)
Cl4—C121.732 (3)C13—H13A0.9300
O1—C91.282 (3)C14—C151.372 (5)
O2—C91.224 (4)C15—C161.386 (4)
O4—C81.258 (3)C15—H15A0.9300
O5—C81.245 (3)C16—H16A0.9300
N1—C171.327 (3)C17—C181.393 (4)
N1—C281.362 (3)C17—H17A0.9300
N2—C261.324 (4)C18—C191.366 (4)
N2—C271.356 (3)C18—H18A0.9300
O1w—H1w10.85 (3)C19—C201.404 (4)
O1w—H1w20.84 (3)C19—H19A0.9300
O3—C101.426 (3)C20—C211.436 (4)
O3—C111.357 (3)C20—C281.401 (4)
O6—C41.371 (3)C21—C221.346 (5)
O6—C71.441 (3)C21—H21A0.9300
C1—C21.379 (5)C22—C231.438 (4)
C1—C61.361 (5)C22—H22A0.9300
C2—C31.380 (4)C23—C241.406 (4)
C2—H2A0.9300C23—C271.404 (4)
C3—C41.391 (4)C24—C251.366 (5)
C4—C51.384 (4)C24—H24A0.9300
C5—C61.384 (4)C25—C261.398 (4)
C5—H5A0.9300C25—H25A0.9300
C6—H6A0.9300C26—H26A0.9300
C7—C81.520 (4)C27—C281.425 (4)
C7—H7A0.9700
N1—Cu1—N281.48 (9)C9—C10—H10A109.9
N1—Cu1—O1w90.02 (9)C9—C10—H10B109.9
N2—Cu1—O1w98.15 (9)C11—O3—C10117.8 (2)
O1—Cu1—N1174.21 (8)C11—C12—Cl4118.8 (2)
O1—Cu1—N293.55 (9)C11—C16—C15120.7 (3)
O1—Cu1—O492.87 (9)C11—C16—H16A119.7
O1—Cu1—O1w93.65 (9)C12—C13—H13A120.6
O4—Cu1—N190.97 (9)C13—C12—C11121.7 (3)
O4—Cu1—N2161.12 (9)C13—C12—Cl4119.5 (2)
O4—Cu1—O1w99.14 (8)C13—C14—Cl3118.4 (2)
Cu1—O1w—H1w1109 (3)C14—C13—C12118.9 (3)
Cu1—O1w—H1w290 (3)C14—C13—H13A120.6
N1—C17—C18122.0 (3)C14—C15—C16119.7 (3)
N1—C17—H17A119.0C14—C15—H15A120.2
N1—C28—C20123.4 (3)C15—C14—Cl3120.6 (3)
N1—C28—C27115.8 (2)C15—C14—C13121.0 (3)
N2—C26—C25122.5 (3)C15—C16—H16A119.7
N2—C26—H26A118.7C16—C11—C12118.0 (3)
N2—C27—C23122.9 (3)C16—C15—H15A120.2
N2—C27—C28116.8 (2)C17—N1—C28118.3 (2)
O1—C9—C10111.8 (3)C17—N1—Cu1128.48 (19)
O2—C9—O1127.5 (3)C17—C18—H18A120.1
O2—C9—C10120.7 (2)C18—C17—H17A119.0
O3—C10—C9108.8 (2)C18—C19—C20120.1 (3)
O3—C10—H10A109.9C18—C19—H19A119.9
O3—C10—H10B109.9C19—C18—C17119.8 (3)
O3—C11—C12116.7 (3)C19—C18—H18A120.1
O3—C11—C16125.3 (3)C19—C20—C21125.7 (3)
O4—C8—C7120.8 (2)C20—C19—H19A119.9
O5—C8—O4123.6 (3)C20—C21—H21A119.3
O5—C8—C7115.5 (3)C20—C28—C27120.8 (2)
O6—C4—C3116.9 (3)C21—C22—C23121.9 (3)
O6—C4—C5124.6 (3)C21—C22—H22A119.1
O6—C7—C8114.9 (2)C22—C21—C20121.3 (3)
O6—C7—H7A108.5C22—C21—H21A119.3
O6—C7—H7B108.5C23—C22—H22A119.1
C1—C2—C3118.5 (3)C23—C24—H24A120.2
C1—C2—H2A120.7C23—C27—C28120.3 (2)
C1—C6—C5119.6 (3)C24—C23—C22125.2 (3)
C1—C6—H6A120.2C24—C25—C26119.5 (3)
C2—C1—Cl1119.3 (3)C24—C25—H25A120.2
C2—C3—C4121.2 (3)C25—C24—C23119.6 (3)
C2—C3—Cl2119.0 (2)C25—C24—H24A120.2
C3—C2—H2A120.7C25—C26—H26A118.7
C4—O6—C7116.5 (2)C26—N2—Cu1128.8 (2)
C4—C3—Cl2119.8 (2)C26—N2—C27118.4 (2)
C4—C5—H5A119.8C26—C25—H25A120.2
C5—C4—C3118.5 (3)C27—N2—Cu1112.74 (18)
C5—C6—H6A120.2C27—C23—C22117.8 (3)
C6—C1—Cl1119.1 (3)C27—C23—C24117.1 (3)
C6—C1—C2121.6 (3)C28—N1—Cu1113.17 (18)
C6—C5—C4120.5 (3)C28—C20—C19116.3 (3)
C6—C5—H5A119.8C28—C20—C21117.9 (3)
C8—O4—Cu1128.82 (18)H1w1—O1w—H1w2110.9 (17)
C8—C7—H7A108.5H7A—C7—H7B107.5
C8—C7—H7B108.5H10A—C10—H10B108.3
C9—O1—Cu1120.90 (19)
Cu1—N1—C17—C18178.8 (2)C2—C1—C6—C51.4 (6)
Cu1—N2—C26—C25178.0 (2)C2—C3—C4—O6174.3 (3)
Cu1—N1—C28—C20179.0 (2)C2—C3—C4—C53.6 (5)
Cu1—N2—C27—C23178.9 (2)C3—C4—C5—C63.8 (5)
Cu1—N2—C27—C281.4 (3)C4—O6—C7—C870.7 (3)
Cu1—O1—C9—O217.5 (4)C4—C5—C6—C11.4 (5)
Cu1—O1—C9—C10161.8 (2)C6—C1—C2—C31.6 (5)
Cu1—O4—C8—O5169.6 (2)C7—O6—C4—C3170.3 (3)
Cu1—O4—C8—C710.3 (4)C7—O6—C4—C511.9 (4)
Cl1—C1—C2—C3176.3 (3)C10—O3—C11—C12168.1 (3)
Cl1—C1—C6—C5176.5 (3)C10—O3—C11—C1613.9 (4)
Cl2—C3—C4—O65.0 (4)C11—O3—C10—C9170.6 (2)
Cl2—C3—C4—C5177.0 (2)C11—C12—C13—C141.5 (5)
Cl3—C14—C15—C16178.6 (3)C12—C11—C16—C151.8 (5)
Cl4—C12—C13—C14179.0 (2)C12—C13—C14—Cl3178.1 (2)
N1—Cu1—N2—C26179.8 (3)C12—C13—C14—C150.0 (5)
N1—Cu1—N2—C271.27 (18)C13—C14—C15—C160.6 (5)
N1—Cu1—O4—C8115.1 (2)C14—C15—C16—C110.3 (5)
N1—C17—C18—C190.6 (5)C16—C11—C12—C132.4 (5)
N2—Cu1—N1—C17179.6 (3)C16—C11—C12—Cl4178.1 (2)
N2—Cu1—N1—C280.97 (18)C17—N1—C28—C200.4 (4)
N2—Cu1—O1—C9139.7 (2)C17—N1—C28—C27180.0 (2)
N2—Cu1—O4—C849.2 (4)C17—C18—C19—C200.4 (5)
N2—C27—C28—N10.6 (4)C18—C19—C20—C21179.2 (3)
N2—C27—C28—C20179.8 (2)C18—C19—C20—C280.2 (4)
O1—Cu1—N2—C262.8 (3)C19—C20—C21—C22179.8 (3)
O1—Cu1—N2—C27175.7 (2)C19—C20—C28—N10.2 (4)
O1—Cu1—O4—C860.5 (2)C19—C20—C28—C27179.7 (3)
O1—C9—C10—O3179.2 (2)C20—C21—C22—C230.0 (5)
O2—C9—C10—O30.2 (4)C21—C20—C28—N1179.2 (3)
O3—C11—C12—C13179.4 (3)C21—C20—C28—C270.3 (4)
O3—C11—C12—Cl40.0 (4)C21—C22—C23—C24179.9 (3)
O3—C11—C16—C15179.8 (3)C21—C22—C23—C270.4 (5)
O4—Cu1—N1—C1717.7 (3)C22—C23—C24—C25179.2 (3)
O4—Cu1—N1—C28161.7 (2)C22—C23—C27—N2179.8 (3)
O4—Cu1—N2—C26112.4 (3)C22—C23—C27—C280.5 (4)
O4—Cu1—N2—C2766.1 (3)C23—C24—C25—C260.9 (5)
O4—Cu1—O1—C958.1 (2)C23—C27—C28—N1179.7 (2)
O6—C4—C5—C6174.0 (3)C23—C27—C28—C200.1 (4)
O6—C7—C8—O426.9 (4)C24—C23—C27—N20.3 (4)
O6—C7—C8—O5153.2 (3)C24—C23—C27—C28180.0 (3)
O1w—Cu1—N1—C1781.4 (2)C24—C25—C26—N21.0 (5)
O1w—Cu1—N1—C2899.20 (19)C26—N2—C27—C230.2 (4)
O1w—Cu1—N2—C2691.4 (3)C26—N2—C27—C28179.9 (3)
O1w—Cu1—N2—C2790.1 (2)C27—N2—C26—C250.4 (4)
O1w—Cu1—O1—C941.3 (2)C27—C23—C24—C250.3 (4)
O1w—Cu1—O4—C8154.7 (2)C28—N1—C17—C180.6 (4)
C1—C2—C3—C41.0 (5)C28—C20—C21—C220.4 (5)
C1—C2—C3—Cl2179.7 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O5i0.85 (3)1.90 (3)2.739 (3)168 (4)
O1w—H1w2···O20.84 (3)1.88 (3)2.682 (3)161 (3)
Symmetry code: (i) x+2, y+2, z+1.
 

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