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The CoII atom in the mononuclear title complex, [Co(C8H5Cl2O3)2(C3H4N2)2(H2O)2], lies on an inversion center. The CoII atom has an octa­hedral coordination, involving two carboxylate O atoms of two monodentate 2,4-dichloro­phenoxy­acetate ligands, two N atoms of imidazole ligands and two water mol­ecules. Inter­molecular O—H...O hydrogen bonds give rise to chains, which are linked by N—H...O hydrogen bonds, forming a sheet structure. The mol­ecules are further linked by π–π stacking inter­actions, generating a two-dimensional supra­molecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603666X/wk2024sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680603666X/wk2024Isup2.hkl
Contains datablock I

CCDC reference: 625013

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.031
  • wR factor = 0.080
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N1 .. 5.82 su 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 2 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 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.

Diaquabis(2,4-dichlorophenoxyacetato-κO)bis(1H-imidazole-κN3)cobalt(II) top
Crystal data top
[Co(C8H5Cl2O3)2(C3H4N2)2(H2O)2]F(000) = 682
Mr = 671.17Dx = 1.667 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 10134 reflections
a = 14.137 (3) Åθ = 3.2–27.5°
b = 12.720 (3) ŵ = 1.10 mm1
c = 7.5265 (15) ÅT = 295 K
β = 98.93 (3)°Block, colorless
V = 1337.0 (5) Å30.35 × 0.24 × 0.18 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3064 independent reflections
Radiation source: fine-focus sealed tube2658 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1818
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1616
Tmin = 0.700, Tmax = 0.827l = 99
12406 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)] = 0.031Hydrogen site location: geom and difmap
wR(F2) = 0.080H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0396P)2 + 0.3243P]
where P = (Fo2 + 2Fc2)/3
3064 reflections(Δ/σ)max = 0.001
184 parametersΔρmax = 0.37 e Å3
3 restraintsΔρmin = 0.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.00000.02994 (10)
Cl10.82552 (4)0.42099 (4)0.95843 (6)0.04867 (14)
Cl21.02159 (4)0.72301 (4)0.66814 (8)0.05481 (15)
N10.41784 (11)0.36297 (11)0.0099 (2)0.0376 (3)
N20.38332 (14)0.19562 (13)0.0020 (3)0.0561 (5)
O10.61197 (9)0.41661 (9)0.16960 (15)0.0369 (3)
O20.59896 (10)0.47962 (10)0.44174 (18)0.0438 (3)
O30.75502 (9)0.36454 (9)0.59305 (15)0.0390 (3)
O1W0.42682 (10)0.56771 (11)0.20463 (18)0.0448 (3)
C10.63278 (11)0.41899 (11)0.3378 (2)0.0299 (3)
C20.70508 (13)0.33614 (13)0.4196 (2)0.0370 (4)
C30.81566 (12)0.44826 (13)0.6003 (2)0.0332 (3)
C40.85574 (12)0.48443 (14)0.7707 (2)0.0348 (4)
C50.91822 (12)0.56827 (14)0.7930 (2)0.0383 (4)
C60.94201 (12)0.61750 (14)0.6423 (3)0.0390 (4)
C70.90394 (13)0.58409 (15)0.4721 (2)0.0424 (4)
C80.84083 (14)0.49969 (14)0.4512 (2)0.0395 (4)
C90.32434 (15)0.34761 (17)0.0846 (3)0.0567 (6)
C100.44982 (15)0.26851 (14)0.0386 (3)0.0459 (4)
C110.30296 (19)0.24413 (19)0.0814 (4)0.0694 (7)
H1W10.4366 (15)0.548 (2)0.3127 (16)0.067*
H1W20.3673 (8)0.5736 (19)0.169 (3)0.067*
H2N0.39010.12930.01840.067*
H2A0.67170.27030.42970.044*
H2B0.75140.32480.33890.044*
H50.94400.59130.90760.046*
H70.92040.61790.37170.051*
H80.81510.47730.33620.047*
H90.28190.40040.13050.068*
H100.51190.25460.09490.055*
H110.24460.21270.12520.083*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.03208 (18)0.02538 (17)0.03120 (18)0.00069 (12)0.00128 (12)0.00089 (11)
Cl10.0584 (3)0.0584 (3)0.0286 (2)0.0074 (2)0.00470 (19)0.00425 (18)
Cl20.0538 (3)0.0486 (3)0.0618 (3)0.0111 (2)0.0083 (2)0.0010 (2)
N10.0412 (8)0.0313 (7)0.0399 (8)0.0028 (6)0.0050 (6)0.0026 (6)
N20.0719 (12)0.0324 (8)0.0653 (12)0.0136 (8)0.0146 (10)0.0044 (7)
O10.0393 (7)0.0385 (6)0.0308 (6)0.0044 (5)0.0015 (5)0.0016 (5)
O20.0534 (8)0.0397 (6)0.0380 (7)0.0132 (6)0.0059 (6)0.0025 (5)
O30.0421 (7)0.0405 (7)0.0311 (6)0.0018 (5)0.0048 (5)0.0035 (5)
O1W0.0513 (8)0.0505 (7)0.0332 (7)0.0037 (6)0.0086 (6)0.0013 (6)
C10.0310 (8)0.0256 (7)0.0320 (8)0.0019 (6)0.0010 (6)0.0001 (6)
C20.0423 (10)0.0325 (8)0.0328 (9)0.0046 (7)0.0051 (7)0.0035 (6)
C30.0309 (8)0.0369 (9)0.0305 (8)0.0055 (7)0.0006 (6)0.0012 (6)
C40.0345 (9)0.0422 (9)0.0273 (8)0.0064 (7)0.0030 (6)0.0028 (6)
C50.0356 (9)0.0445 (10)0.0336 (9)0.0021 (8)0.0008 (7)0.0045 (7)
C60.0339 (9)0.0393 (9)0.0441 (10)0.0011 (7)0.0067 (7)0.0009 (7)
C70.0416 (10)0.0503 (11)0.0363 (10)0.0021 (8)0.0093 (8)0.0065 (8)
C80.0400 (10)0.0499 (11)0.0275 (9)0.0036 (8)0.0019 (7)0.0013 (7)
C90.0441 (11)0.0503 (12)0.0711 (15)0.0101 (9)0.0055 (10)0.0156 (10)
C100.0487 (11)0.0321 (9)0.0566 (12)0.0013 (8)0.0070 (9)0.0041 (8)
C110.0615 (15)0.0608 (14)0.0809 (17)0.0304 (12)0.0045 (12)0.0120 (12)
Geometric parameters (Å, º) top
Co1—N12.0895 (14)O1W—H1W20.846 (9)
Co1—O12.1524 (12)C1—C21.529 (2)
Co1—O1W2.1631 (14)C2—H2A0.9700
Cl1—C41.7368 (18)C2—H2B0.9700
Cl2—C61.7426 (18)C3—C41.397 (2)
O1—C11.2546 (19)C3—C81.392 (3)
O2—C11.246 (2)C4—C51.378 (3)
Co1—N1i2.0895 (14)C5—C61.382 (3)
Co1—O1i2.1524 (12)C5—H50.9300
Co1—O1Wi2.1631 (14)C6—C71.377 (3)
N1—C91.368 (3)C7—C81.389 (3)
N1—C101.315 (2)C7—H70.9300
N2—C101.322 (3)C8—H80.9300
N2—C111.348 (3)C9—C111.352 (3)
N2—H2N0.8600C9—H90.9300
O3—C21.431 (2)C10—H100.9300
O3—C31.363 (2)C11—H110.9300
O1W—H1W10.843 (9)
N1—Co1—N1i180.0C1—O1—Co1128.46 (11)
N1—Co1—O1i92.09 (5)C1—C2—H2A108.9
N1—Co1—O187.91 (5)C1—C2—H2B108.9
N1—Co1—O1Wi88.12 (6)C3—O3—C2116.86 (13)
N1—Co1—O1W91.88 (6)C3—C4—Cl1118.55 (14)
O1i—Co1—O1180.00 (5)C3—C8—H8119.6
O1—Co1—O1W99.38 (5)C4—C5—C6118.95 (16)
O1—Co1—O1Wi80.62 (5)C4—C5—H5120.5
O1Wi—Co1—O1W180.00 (6)C5—C4—C3121.81 (16)
Co1—O1W—H1W1122.7 (16)C5—C4—Cl1119.64 (13)
Co1—O1W—H1W2111.9 (16)C5—C6—Cl2119.51 (14)
N1i—Co1—O1i87.91 (5)C6—C5—H5120.5
N1i—Co1—O192.09 (5)C6—C7—C8119.70 (17)
N1i—Co1—O1W88.12 (6)C6—C7—H7120.2
N1i—Co1—O1Wi91.88 (6)C7—C6—C5120.90 (17)
N1—C9—H9125.2C7—C6—Cl2119.59 (14)
N1—C10—N2112.02 (18)C7—C8—C3120.79 (17)
N1—C10—H10124.0C7—C8—H8119.6
N2—C10—H10124.0C8—C3—C4117.86 (16)
N2—C11—C9106.15 (19)C8—C7—H7120.2
N2—C11—H11126.9C9—C11—H11126.9
O1i—Co1—O1Wi99.38 (5)C9—N1—Co1129.06 (13)
O1i—Co1—O1W80.62 (5)C10—N1—C9104.61 (16)
O1—C1—C2115.27 (14)C10—N1—Co1125.94 (13)
O2—C1—O1126.59 (15)C10—N2—C11107.55 (17)
O2—C1—C2118.12 (15)C10—N2—H2N126.2
O3—C2—C1113.44 (13)C11—N2—H2N126.2
O3—C2—H2A108.9C11—C9—N1109.7 (2)
O3—C2—H2B108.9C11—C9—H9125.2
O3—C3—C4117.18 (15)H1W1—O1W—H1W2109.7 (14)
O3—C3—C8124.96 (15)H2A—C2—H2B107.7
Co1—N1—C9—C11172.17 (16)O1Wi—Co1—N1—C1066.04 (16)
Co1—N1—C10—N2172.74 (13)O1W—Co1—N1—C10113.96 (16)
Co1—O1—C1—O28.4 (2)O1Wi—Co1—O1—C1172.69 (14)
Co1—O1—C1—C2169.77 (11)O1W—Co1—O1—C17.31 (14)
Cl1—C4—C5—C6179.60 (13)C2—O3—C3—C4172.44 (14)
Cl2—C6—C7—C8179.70 (14)C2—O3—C3—C87.9 (2)
N1—Co1—O1—C198.87 (14)C3—O3—C2—C166.6 (2)
N1i—Co1—O1—C181.13 (14)C3—C4—C5—C60.2 (3)
N1—C9—C11—N20.9 (3)C4—C3—C8—C70.1 (3)
O1i—Co1—N1—C96.35 (18)C4—C5—C6—C70.3 (3)
O1—Co1—N1—C9173.65 (18)C4—C5—C6—Cl2179.53 (13)
O1i—Co1—N1—C10165.37 (16)C5—C6—C7—C80.1 (3)
O1—Co1—N1—C1014.63 (16)C6—C7—C8—C30.1 (3)
O1—C1—C2—O3156.71 (14)C8—C3—C4—Cl1179.79 (13)
O2—C1—C2—O324.9 (2)C8—C3—C4—C50.1 (3)
O3—C3—C4—Cl10.1 (2)C9—N1—C10—N20.6 (2)
O3—C3—C4—C5179.73 (15)C10—N1—C9—C110.9 (3)
O3—C3—C8—C7179.52 (16)C10—N2—C11—C90.5 (3)
O1Wi—Co1—N1—C9105.67 (18)C11—N2—C10—N10.1 (3)
O1W—Co1—N1—C974.33 (18)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2N···O2ii0.861.932.790 (2)178
O1W—H1W1···O2iii0.84 (1)2.02 (1)2.8072 (19)155 (2)
O1W—H1W1···O20.84 (1)2.50 (2)3.002 (2)119 (2)
Symmetry codes: (ii) x+1, y1/2, z+1/2; (iii) x+1, y+1, z+1.
 

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