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In the title compound, [Co(C10H7NO2)2(H2O)2], the CoII ion lies on an inversion centre. It has a distorted octa­hedral geometry and is coordinated by two N,O-bidentate 5-phenyl-1H-pyrazole-3-carboxyl­ate ligands and two water mol­ecules. Inter­molecular O—H...O and N—H...O hydrogen bonds link mol­ecules into layers parallel to the (010) plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807004126/dn2122sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807004126/dn2122Isup2.hkl
Contains datablock I

CCDC reference: 640313

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.081
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.72 Ratio
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 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); 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, 1998); software used to prepare material for publication: SHELXTL.

Diaquabis(5-phenyl-1H-pyrazole-3-carboxylato)cobalt(II) top
Crystal data top
[Co(C10H7NO2)2(H2O)2]F(000) = 482
Mr = 469.31Dx = 1.596 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2721 reflections
a = 4.8575 (7) Åθ = 3.4–27.4°
b = 33.087 (5) ŵ = 0.93 mm1
c = 6.2855 (9) ÅT = 291 K
β = 104.886 (2)°Block, pink
V = 976.3 (2) Å30.37 × 0.10 × 0.05 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
1816 independent reflections
Radiation source: fine-focus sealed tube1607 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
φ and ω scansθmax = 25.5°, θmin = 3.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 55
Tmin = 0.724, Tmax = 0.959k = 3939
7362 measured reflectionsl = 77
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0311P)2 + 0.8985P]
where P = (Fo2 + 2Fc2)/3
1816 reflections(Δ/σ)max < 0.001
150 parametersΔρmax = 0.27 e Å3
3 restraintsΔρmin = 0.26 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
Co10.50000.50001.00000.02632 (15)
O10.6631 (3)0.51935 (5)0.7399 (3)0.0280 (4)
O20.6491 (4)0.57026 (5)0.5022 (3)0.0367 (4)
O30.8617 (4)0.52794 (5)1.2289 (3)0.0303 (4)
N10.3166 (4)0.55654 (6)0.9334 (3)0.0276 (4)
N20.1553 (4)0.58219 (6)1.0143 (3)0.0290 (5)
H20.07730.57621.11850.035*
C10.5835 (5)0.55440 (7)0.6606 (4)0.0257 (5)
C20.3956 (5)0.57699 (7)0.7759 (4)0.0255 (5)
C30.2841 (5)0.61581 (7)0.7569 (4)0.0287 (5)
H3A0.30820.63580.65940.034*
C40.1290 (5)0.61857 (7)0.9136 (4)0.0270 (5)
C50.0378 (5)0.65139 (7)0.9753 (4)0.0312 (6)
C60.0973 (6)0.68566 (8)0.8460 (6)0.0494 (8)
H60.02540.68820.72310.059*
C70.2640 (7)0.71648 (9)0.8983 (7)0.0668 (10)
H70.30480.73930.80900.080*
C80.3675 (7)0.71341 (10)1.0795 (7)0.0693 (11)
H80.47770.73411.11440.083*
C90.3093 (7)0.67973 (11)1.2105 (6)0.0583 (9)
H90.38080.67771.33390.070*
C100.1447 (6)0.64857 (9)1.1609 (5)0.0444 (7)
H100.10560.62591.25110.053*
H1W1.001 (5)0.5130 (9)1.276 (5)0.074 (12)*
H2W0.804 (7)0.5374 (9)1.332 (4)0.078 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0271 (3)0.0282 (3)0.0275 (3)0.00560 (19)0.01407 (18)0.00350 (19)
O10.0266 (8)0.0321 (9)0.0287 (9)0.0055 (7)0.0133 (7)0.0015 (7)
O20.0499 (11)0.0365 (10)0.0313 (10)0.0031 (8)0.0245 (9)0.0032 (7)
O30.0283 (9)0.0376 (10)0.0284 (9)0.0048 (8)0.0136 (7)0.0003 (8)
N10.0286 (11)0.0291 (11)0.0291 (11)0.0052 (8)0.0145 (9)0.0024 (8)
N20.0308 (11)0.0324 (11)0.0297 (11)0.0049 (9)0.0181 (9)0.0017 (8)
C10.0248 (12)0.0307 (13)0.0234 (12)0.0021 (9)0.0091 (9)0.0031 (10)
C20.0232 (11)0.0304 (12)0.0242 (12)0.0004 (9)0.0084 (10)0.0014 (9)
C30.0296 (12)0.0280 (12)0.0312 (13)0.0005 (10)0.0128 (10)0.0030 (10)
C40.0252 (12)0.0260 (12)0.0300 (13)0.0005 (9)0.0072 (10)0.0001 (10)
C50.0228 (12)0.0308 (13)0.0403 (15)0.0009 (10)0.0089 (11)0.0053 (11)
C60.0461 (17)0.0344 (15)0.075 (2)0.0069 (13)0.0283 (16)0.0057 (14)
C70.059 (2)0.0359 (17)0.114 (3)0.0144 (15)0.039 (2)0.0083 (18)
C80.054 (2)0.0443 (19)0.119 (3)0.0064 (16)0.039 (2)0.023 (2)
C90.0504 (19)0.070 (2)0.060 (2)0.0035 (16)0.0252 (16)0.0251 (18)
C100.0449 (16)0.0495 (17)0.0411 (16)0.0062 (13)0.0153 (13)0.0087 (13)
Geometric parameters (Å, º) top
Co1—N1i2.0682 (19)C2—C31.387 (3)
Co1—N12.0682 (19)C3—C41.388 (3)
Co1—O12.0917 (16)C3—H3A0.9300
Co1—O1i2.0917 (15)C4—C51.465 (3)
Co1—O32.1708 (18)C5—C61.381 (4)
Co1—O3i2.1708 (18)C5—C101.397 (4)
O1—C11.282 (3)C6—C71.393 (4)
O2—C11.237 (3)C6—H60.9300
O3—H1W0.83 (3)C7—C81.362 (5)
O3—H2W0.83 (3)C7—H70.9300
N1—C21.335 (3)C8—C91.371 (5)
N1—N21.341 (3)C8—H80.9300
N2—C41.351 (3)C9—C101.388 (4)
N2—H20.8600C9—H90.9300
C1—C21.502 (3)C10—H100.9300
N1i—Co1—N1179.999 (1)N1—C2—C3110.7 (2)
N1i—Co1—O1101.83 (7)N1—C2—C1115.6 (2)
N1—Co1—O178.17 (7)C3—C2—C1133.7 (2)
N1i—Co1—O1i78.17 (7)C2—C3—C4105.7 (2)
N1—Co1—O1i101.83 (7)C2—C3—H3A127.1
O1—Co1—O1i179.998 (1)C4—C3—H3A127.1
N1i—Co1—O391.02 (7)N2—C4—C3105.7 (2)
N1—Co1—O388.98 (7)N2—C4—C5121.9 (2)
O1—Co1—O389.03 (6)C3—C4—C5132.4 (2)
O1i—Co1—O390.97 (6)C6—C5—C10118.7 (2)
N1i—Co1—O3i88.97 (7)C6—C5—C4119.9 (2)
N1—Co1—O3i91.03 (7)C10—C5—C4121.4 (2)
O1—Co1—O3i90.97 (6)C5—C6—C7120.6 (3)
O1i—Co1—O3i89.03 (6)C5—C6—H6119.7
O3—Co1—O3i180.0C7—C6—H6119.7
C1—O1—Co1116.35 (13)C8—C7—C6120.3 (3)
Co1—O3—H1W115 (2)C8—C7—H7119.8
Co1—O3—H2W107 (2)C6—C7—H7119.8
H1W—O3—H2W111.1 (17)C7—C8—C9120.0 (3)
C2—N1—N2105.55 (18)C7—C8—H8120.0
C2—N1—Co1114.69 (15)C9—C8—H8120.0
N2—N1—Co1139.40 (15)C8—C9—C10120.7 (3)
N1—N2—C4112.35 (19)C8—C9—H9119.6
N1—N2—H2123.8C10—C9—H9119.6
C4—N2—H2123.8C9—C10—C5119.8 (3)
O2—C1—O1125.6 (2)C9—C10—H10120.1
O2—C1—C2119.4 (2)C5—C10—H10120.1
O1—C1—C2114.98 (19)
N1i—Co1—O1—C1179.68 (16)O1—C1—C2—N15.3 (3)
N1—Co1—O1—C10.32 (16)O2—C1—C2—C36.0 (4)
O3—Co1—O1—C189.48 (16)O1—C1—C2—C3173.8 (2)
O3i—Co1—O1—C190.53 (16)N1—C2—C3—C40.0 (3)
O1—Co1—N1—C22.67 (16)C1—C2—C3—C4179.1 (2)
O1i—Co1—N1—C2177.33 (16)N1—N2—C4—C30.2 (3)
O3—Co1—N1—C286.55 (17)N1—N2—C4—C5180.0 (2)
O3i—Co1—N1—C293.45 (17)C2—C3—C4—N20.1 (3)
O1—Co1—N1—N2174.4 (3)C2—C3—C4—C5180.0 (2)
O1i—Co1—N1—N25.6 (3)N2—C4—C5—C6169.6 (3)
O3—Co1—N1—N285.2 (2)C3—C4—C5—C610.2 (4)
O3i—Co1—N1—N294.8 (2)N2—C4—C5—C109.0 (4)
C2—N1—N2—C40.2 (3)C3—C4—C5—C10171.2 (3)
Co1—N1—N2—C4172.02 (19)C10—C5—C6—C70.9 (4)
Co1—O1—C1—O2177.26 (19)C4—C5—C6—C7177.7 (3)
Co1—O1—C1—C22.9 (2)C5—C6—C7—C80.9 (5)
N2—N1—C2—C30.1 (3)C6—C7—C8—C90.4 (6)
Co1—N1—C2—C3174.35 (16)C7—C8—C9—C100.1 (5)
N2—N1—C2—C1179.36 (19)C8—C9—C10—C50.2 (5)
Co1—N1—C2—C14.9 (3)C6—C5—C10—C90.6 (4)
O2—C1—C2—N1174.9 (2)C4—C5—C10—C9178.0 (3)
Symmetry code: (i) x+1, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H2W···O2ii0.83 (3)1.82 (3)2.625 (2)164 (3)
O3—H1W···O1iii0.83 (3)1.98 (3)2.754 (2)156 (3)
N2—H2···O3iv0.862.122.839 (3)141
Symmetry codes: (ii) x, y, z+1; (iii) x+2, y+1, z+2; (iv) x1, y, z.
 

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