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The CoII centre in the title complex, [Co(C8H7O2)2(C3H4N2)2(H2O)], has a distorted octa­hedral coordination geometry, involving three O atoms derived from two 4-methyl­benzoate ligands, two N atoms from the imidazole ligands and a water mol­ecule. Inter­molecular O—H...O and N—H...O hydrogen bonds along with π–π stacking inter­actions give rise to a layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680701046X/tk2141sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680701046X/tk2141Isup2.hkl
Contains datablock I

CCDC reference: 643125

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.033
  • wR factor = 0.081
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O1 .. 9.88 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O2 .. 9.74 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 3 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 2 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: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2004); software used to prepare material for publication: SHELXL97.

Aquabis(1H-imidazole-κN3)bis(4-methylbenzoato-κ2O,O')cobalt(II) top
Crystal data top
[Co(C8H7O2)2(C3H4N2)2(H2O)]F(000) = 1004
Mr = 483.38Dx = 1.437 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 15987 reflections
a = 19.0095 (3) Åθ = 1.3–25.1°
b = 5.8831 (1) ŵ = 0.81 mm1
c = 20.4443 (3) ÅT = 273 K
β = 102.313 (1)°Prism, pink
V = 2233.79 (6) Å30.20 × 0.18 × 0.18 mm
Z = 4
Data collection top
Bruker P4
diffractometer
3960 independent reflections
Radiation source: fine-focus sealed tube3173 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
Detector resolution: 10 pixels mm-1θmax = 25.1°, θmin = 1.3°
ω scansh = 1922
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
k = 76
Tmin = 0.855, Tmax = 0.868l = 2024
16155 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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0361P)2 + 0.8956P]
where P = (Fo2 + 2Fc2)/3
3960 reflections(Δ/σ)max = 0.002
291 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 0.23 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.628361 (15)0.79173 (5)0.863233 (14)0.02762 (11)
O10.57683 (8)0.4901 (3)0.80864 (7)0.0365 (4)
O20.58136 (8)0.8105 (2)0.75526 (7)0.0345 (4)
O30.65282 (10)0.3777 (3)0.98836 (8)0.0488 (4)
O40.67413 (9)0.7327 (3)0.96060 (8)0.0445 (4)
O1W0.66029 (8)1.1367 (3)0.87415 (7)0.0371 (4)
N10.52958 (10)0.8711 (3)0.89003 (9)0.0336 (4)
N20.43792 (11)0.8377 (4)0.93858 (10)0.0456 (5)
N30.72942 (10)0.7071 (3)0.84098 (9)0.0364 (5)
N40.82079 (11)0.5512 (4)0.80869 (11)0.0487 (6)
C10.56094 (11)0.6054 (4)0.75540 (10)0.0293 (5)
C20.51695 (11)0.5021 (4)0.69323 (10)0.0302 (5)
C30.48726 (12)0.2872 (4)0.69432 (12)0.0368 (6)
C40.44675 (13)0.1931 (4)0.63647 (12)0.0422 (6)
C50.43471 (13)0.3088 (4)0.57631 (12)0.0447 (6)
C60.46477 (14)0.5231 (4)0.57537 (12)0.0461 (6)
C70.50520 (13)0.6188 (4)0.63272 (11)0.0381 (6)
C80.38911 (17)0.2040 (6)0.51358 (14)0.0708 (9)
C90.68141 (12)0.5685 (4)1.00077 (11)0.0330 (5)
C100.72821 (11)0.6123 (4)1.06853 (10)0.0310 (5)
C110.73856 (13)0.4486 (4)1.11858 (12)0.0447 (6)
C120.78242 (14)0.4924 (5)1.18056 (12)0.0520 (7)
C130.81753 (13)0.6969 (5)1.19456 (12)0.0448 (6)
C140.80673 (14)0.8594 (5)1.14481 (12)0.0484 (7)
C150.76279 (13)0.8189 (4)1.08322 (12)0.0427 (6)
C160.86782 (16)0.7405 (6)1.26117 (13)0.0702 (9)
C170.79282 (14)0.7880 (5)0.87880 (13)0.0517 (7)
C180.84915 (14)0.6935 (5)0.85941 (14)0.0519 (7)
C190.74909 (13)0.5642 (4)0.79928 (12)0.0426 (6)
C200.49404 (13)0.7331 (4)0.92206 (12)0.0428 (6)
C210.49351 (12)1.0739 (4)0.88599 (12)0.0400 (6)
C220.43700 (13)1.0541 (5)0.91615 (13)0.0475 (7)
H1W10.63531.22900.84670.056*
H1W20.66321.18880.91340.056*
H6N0.84550.46930.78860.073*
H7N0.40840.77810.95840.068*
H30.49460.20590.73420.044*
H40.42720.04880.63810.051*
H60.45750.60370.53540.055*
H70.52480.76280.63100.046*
H8A0.40730.05560.50680.106*
H8B0.39100.29840.47570.106*
H8C0.34020.19150.51860.106*
H110.71580.30831.11040.054*
H120.78830.38091.21350.062*
H140.82970.99931.15310.058*
H150.75620.93241.05080.051*
H16A0.91580.69671.25870.105*
H16B0.85250.65331.29530.105*
H16C0.86710.89931.27180.105*
H170.79620.89370.91320.062*
H180.89770.72030.87710.062*
H190.71720.48190.76710.051*
H200.50640.58210.93190.051*
H210.50591.20490.86560.048*
H220.40411.16690.92060.057*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02915 (18)0.02609 (18)0.02877 (17)0.00029 (13)0.00877 (12)0.00032 (12)
O10.0432 (10)0.0321 (9)0.0328 (8)0.0005 (7)0.0049 (7)0.0051 (7)
O20.0389 (9)0.0276 (9)0.0377 (9)0.0056 (7)0.0099 (7)0.0002 (7)
O30.0614 (12)0.0478 (11)0.0403 (9)0.0194 (10)0.0175 (8)0.0084 (8)
O40.0468 (11)0.0510 (11)0.0334 (9)0.0024 (8)0.0034 (8)0.0060 (8)
O1W0.0448 (10)0.0291 (9)0.0384 (9)0.0011 (7)0.0112 (7)0.0002 (7)
N10.0335 (11)0.0367 (11)0.0334 (10)0.0018 (9)0.0134 (8)0.0009 (8)
N20.0364 (12)0.0654 (16)0.0392 (11)0.0109 (11)0.0172 (9)0.0041 (11)
N30.0321 (11)0.0372 (11)0.0418 (11)0.0015 (9)0.0119 (9)0.0063 (9)
N40.0446 (14)0.0470 (13)0.0621 (14)0.0130 (10)0.0282 (11)0.0012 (11)
C10.0266 (12)0.0311 (13)0.0322 (12)0.0022 (10)0.0105 (10)0.0002 (10)
C20.0287 (12)0.0294 (13)0.0327 (12)0.0030 (10)0.0068 (10)0.0006 (10)
C30.0387 (14)0.0326 (13)0.0402 (13)0.0002 (11)0.0111 (11)0.0017 (11)
C40.0408 (15)0.0354 (14)0.0514 (15)0.0064 (11)0.0121 (12)0.0060 (12)
C50.0385 (15)0.0507 (17)0.0447 (15)0.0007 (12)0.0081 (12)0.0099 (13)
C60.0554 (17)0.0481 (16)0.0331 (13)0.0023 (13)0.0057 (12)0.0044 (12)
C70.0452 (15)0.0319 (13)0.0377 (13)0.0005 (11)0.0095 (11)0.0016 (11)
C80.070 (2)0.081 (2)0.0543 (18)0.0179 (18)0.0008 (16)0.0180 (16)
C90.0289 (13)0.0421 (15)0.0317 (12)0.0014 (11)0.0147 (10)0.0002 (11)
C100.0287 (12)0.0350 (13)0.0308 (12)0.0032 (10)0.0096 (10)0.0034 (10)
C110.0477 (16)0.0391 (15)0.0457 (15)0.0040 (12)0.0061 (12)0.0101 (12)
C120.0509 (17)0.0624 (19)0.0398 (15)0.0049 (15)0.0031 (13)0.0205 (13)
C130.0325 (14)0.0652 (19)0.0370 (13)0.0052 (13)0.0082 (11)0.0001 (13)
C140.0479 (16)0.0461 (16)0.0474 (16)0.0094 (13)0.0019 (13)0.0028 (12)
C150.0465 (15)0.0396 (15)0.0387 (13)0.0037 (12)0.0018 (11)0.0076 (11)
C160.0510 (19)0.111 (3)0.0425 (16)0.0044 (18)0.0027 (14)0.0023 (16)
C170.0376 (16)0.0638 (18)0.0551 (16)0.0039 (13)0.0131 (13)0.0203 (14)
C180.0309 (14)0.0668 (19)0.0590 (17)0.0010 (13)0.0119 (13)0.0008 (15)
C190.0396 (15)0.0388 (15)0.0521 (15)0.0023 (11)0.0158 (12)0.0062 (12)
C200.0415 (15)0.0451 (15)0.0434 (14)0.0033 (12)0.0121 (12)0.0007 (12)
C210.0391 (14)0.0367 (15)0.0465 (14)0.0010 (11)0.0142 (12)0.0038 (11)
C220.0377 (15)0.0542 (18)0.0537 (16)0.0050 (12)0.0164 (13)0.0130 (13)
Geometric parameters (Å, º) top
Co1—O12.2111 (15)C5—C81.517 (4)
Co1—O22.2005 (15)C6—C71.378 (3)
Co1—O42.0252 (16)C6—H60.9300
Co1—O1W2.1164 (15)C7—H70.9300
Co1—N12.1174 (18)C8—H8A0.9600
Co1—N32.1257 (18)C8—H8B0.9600
O1—C11.263 (2)C8—H8C0.9600
O2—C11.268 (3)C9—C101.500 (3)
O3—C91.249 (3)C10—C151.384 (3)
O4—C91.257 (3)C10—C111.389 (3)
O1W—H1W10.8501C11—C121.384 (4)
O1W—H1W20.8499C11—H110.9300
N1—C201.316 (3)C12—C131.376 (4)
N1—C211.369 (3)C12—H120.9300
N2—C201.336 (3)C13—C141.379 (4)
N2—C221.352 (3)C13—C161.510 (4)
N2—H7N0.8350C14—C151.375 (3)
N3—C191.307 (3)C14—H140.9300
N3—C171.371 (3)C15—H150.9300
N4—C191.337 (3)C16—H16A0.9600
N4—C181.352 (3)C16—H16B0.9600
N4—H6N0.8398C16—H16C0.9600
C1—C21.494 (3)C17—C181.339 (4)
C2—C31.387 (3)C17—H170.9300
C2—C71.391 (3)C18—H180.9300
C3—C41.382 (3)C19—H190.9300
C3—H30.9300C20—H200.9300
C4—C51.382 (4)C21—C221.353 (3)
C4—H40.9300C21—H210.9300
C5—C61.386 (4)C22—H220.9300
O2—Co1—O159.50 (5)C6—C7—H7119.7
O4—Co1—O1114.19 (6)C7—C2—C1120.7 (2)
O4—Co1—O2172.78 (6)C7—C6—C5121.1 (2)
O4—Co1—O1W90.41 (6)C7—C6—H6119.5
O4—Co1—N190.13 (7)C9—O4—Co1137.60 (16)
O4—Co1—N387.24 (7)C10—C11—H11119.7
O1W—Co1—O1155.39 (6)C10—C15—H15119.4
O1W—Co1—O295.95 (6)C11—C10—C9121.6 (2)
O1W—Co1—N190.65 (7)C11—C12—H12119.2
O1W—Co1—N389.73 (7)C12—C11—C10120.6 (2)
N1—Co1—O189.18 (7)C12—C11—H11119.7
N1—Co1—O293.19 (6)C12—C13—C14117.6 (2)
N1—Co1—N3177.35 (7)C12—C13—C16121.5 (3)
N3—Co1—O191.56 (7)C13—C12—C11121.6 (2)
N3—Co1—O289.38 (7)C13—C12—H12119.2
Co1—O1W—H1W1115.8C13—C14—H14119.3
Co1—O1W—H1W2113.9C13—C16—H16A109.5
O1—C1—O2119.7 (2)C13—C16—H16B109.5
O1—C1—C2120.1 (2)C13—C16—H16C109.5
O2—C1—C2120.11 (19)C14—C13—C16120.9 (3)
O3—C9—O4125.2 (2)C14—C15—C10121.2 (2)
O3—C9—C10119.2 (2)C14—C15—H15119.4
O4—C9—C10115.6 (2)C15—C10—C11117.6 (2)
N1—C20—N2111.4 (2)C15—C10—C9120.8 (2)
N1—C20—H20124.3C15—C14—C13121.4 (3)
N1—C21—H21125.3C15—C14—H14119.3
N2—C20—H20124.3C17—N3—Co1121.59 (15)
N2—C22—C21106.3 (2)C17—C18—N4105.7 (2)
N2—C22—H22126.8C17—C18—H18127.1
N3—C17—H17124.7C18—N4—H6N123.9
N3—C19—N4111.6 (2)C18—C17—N3110.6 (2)
N3—C19—H19124.2C18—C17—H17124.7
N4—C18—H18127.1C19—N3—C17104.6 (2)
N4—C19—H19124.2C19—N3—Co1133.43 (17)
C1—O1—Co190.15 (13)C19—N4—C18107.6 (2)
C1—O2—Co190.52 (12)C19—N4—H6N128.5
C2—C3—H3119.8C20—N1—C21105.28 (19)
C2—C7—H7119.7C20—N1—Co1124.76 (17)
C3—C2—C1120.9 (2)C20—N2—C22107.5 (2)
C3—C2—C7118.4 (2)C20—N2—H7N125.7
C3—C4—H4119.3C21—N1—Co1129.56 (15)
C4—C3—C2120.4 (2)C21—C22—H22126.8
C4—C3—H3119.8C22—N2—H7N126.7
C4—C5—C6118.0 (2)C22—C21—N1109.5 (2)
C4—C5—C8120.5 (3)C22—C21—H21125.3
C5—C4—C3121.4 (2)H1W1—O1W—H1W2107.9
C5—C4—H4119.3H8A—C8—H8B109.5
C5—C6—H6119.5H8A—C8—H8C109.5
C5—C8—H8A109.5H8B—C8—H8C109.5
C5—C8—H8B109.5H16A—C16—H16B109.5
C5—C8—H8C109.5H16A—C16—H16C109.5
C6—C5—C8121.4 (3)H16B—C16—H16C109.5
C6—C7—C2120.7 (2)
Co1—O1—C1—O23.05 (19)O1W—Co1—N3—C1746.4 (2)
Co1—O1—C1—C2175.66 (17)O1W—Co1—N3—C19142.1 (2)
Co1—O2—C1—O13.06 (19)N1—Co1—O1—C192.42 (12)
Co1—O2—C1—C2175.65 (17)N1—Co1—O2—C185.40 (12)
Co1—O4—C9—O36.3 (4)N1—Co1—O4—C988.2 (2)
Co1—O4—C9—C10174.05 (15)N1—C21—C22—N20.4 (3)
Co1—N1—C20—N2173.12 (15)N3—Co1—O1—C190.13 (13)
Co1—N1—C21—C22172.55 (16)N3—Co1—O2—C193.94 (12)
Co1—N3—C17—C18173.71 (18)N3—Co1—O4—C991.4 (2)
Co1—N3—C19—N4172.63 (16)N3—C17—C18—N40.0 (3)
O1—Co1—O2—C11.76 (11)C1—C2—C3—C4179.9 (2)
O1—Co1—O4—C91.0 (2)C1—C2—C7—C6179.8 (2)
O1—Co1—N1—C2056.37 (19)C2—C3—C4—C50.0 (4)
O1—Co1—N1—C21131.96 (19)C3—C2—C7—C60.3 (3)
O1—Co1—N3—C17158.21 (19)C3—C4—C5—C60.3 (4)
O1—Co1—N3—C1913.3 (2)C3—C4—C5—C8179.1 (2)
O1—C1—C2—C36.1 (3)C4—C5—C6—C70.3 (4)
O1—C1—C2—C7173.5 (2)C5—C6—C7—C20.0 (4)
O2—Co1—O1—C11.77 (11)C7—C2—C3—C40.3 (3)
O2—Co1—N1—C20115.76 (18)C8—C5—C6—C7179.0 (2)
O2—Co1—N1—C2172.6 (2)C9—C10—C11—C12179.5 (2)
O2—Co1—N3—C17142.3 (2)C9—C10—C15—C14178.9 (2)
O2—Co1—N3—C1946.1 (2)C10—C11—C12—C130.6 (4)
O2—C1—C2—C3172.60 (19)C11—C10—C15—C141.0 (4)
O2—C1—C2—C77.8 (3)C11—C12—C13—C140.9 (4)
O3—C9—C10—C112.2 (3)C11—C12—C13—C16177.3 (2)
O3—C9—C10—C15177.7 (2)C12—C13—C14—C150.3 (4)
O4—Co1—O1—C1177.80 (12)C13—C14—C15—C100.6 (4)
O4—Co1—N1—C2057.83 (19)C15—C10—C11—C120.4 (4)
O4—Co1—N1—C21113.8 (2)C16—C13—C14—C15178.0 (2)
O4—Co1—N3—C1744.1 (2)C17—N3—C19—N40.1 (3)
O4—Co1—N3—C19127.5 (2)C18—N4—C19—N30.1 (3)
O4—C9—C10—C11177.4 (2)C19—N3—C17—C180.1 (3)
O4—C9—C10—C152.6 (3)C19—N4—C18—C170.0 (3)
O1W—Co1—O1—C12.6 (2)C20—N1—C21—C220.4 (3)
O1W—Co1—O2—C1176.39 (12)C20—N2—C22—C210.2 (3)
O1W—Co1—O4—C9178.9 (2)C21—N1—C20—N20.2 (3)
O1W—Co1—N1—C20148.24 (19)C22—N2—C20—N10.0 (3)
O1W—Co1—N1—C2123.4 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O1i0.851.962.780 (2)163
O1W—H1W2···O3i0.851.942.761 (2)163
N2—H7N···O3ii0.841.982.813 (3)174
N4—H6N···O2iii0.842.032.866 (2)170
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z+2; (iii) x+3/2, y1/2, z+3/2.
 

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