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In the title monomeric compound, [Co(C8H2NO6)(C10H9N2)(H2O)2]·2H2O, the CoII atom is in a distorted octa­hedral environment. Complex mol­ecules are linked by extensive hydrogen bonds, forming a three-dimentional supra­molecular structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001250/sg2115sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001250/sg2115Isup2.hkl
Contains datablock I

CCDC reference: 632205

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.028
  • wR factor = 0.076
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT230_ALERT_2_C Hirshfeld Test Diff for O5 - C6 .. 5.47 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.54 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C6 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C5 - C8 ... 1.53 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O6 .. C18 .. 3.01 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 N2 -CO1 -N1 -C1 -140.20 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 N2 -CO1 -N1 -C5 35.90 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 21 N1 -CO1 -N2 -C13 -26.10 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26 N1 -CO1 -N2 -C9 153.70 0.50 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

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

Diaqua(pyridine-2,4,6-tricarboxylato-κ3N,O2,O6)[4-(4- pyridyl)pyridinium-κN1]cobalt(II) dihydrate top
Crystal data top
[Co(C8H2NO6)(C10H9N2)(H2O)2]·2H2OZ = 2
Mr = 496.29F(000) = 510
Triclinic, P1Dx = 1.659 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6711 (9) ÅCell parameters from 4716 reflections
b = 10.7727 (12) Åθ = 2.5–28.2°
c = 11.5702 (13) ŵ = 0.93 mm1
α = 95.804 (1)°T = 291 K
β = 96.604 (1)°Block, orange
γ = 110.547 (1)°0.39 × 0.29 × 0.21 mm
V = 993.62 (19) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
4478 independent reflections
Radiation source: fine-focus sealed tube3980 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 27.5°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1111
Tmin = 0.715, Tmax = 0.832k = 1313
8834 measured reflectionsl = 1515
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.076H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0382P)2 + 0.3303P]
where P = (Fo2 + 2Fc2)/3
4478 reflections(Δ/σ)max = 0.001
293 parametersΔρmax = 0.24 e Å3
12 restraintsΔρmin = 0.42 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
Co10.60775 (2)0.81407 (2)0.578937 (18)0.02448 (8)
O10.60627 (16)0.55191 (12)0.28519 (11)0.0398 (3)
O20.36811 (19)0.92697 (15)0.12950 (12)0.0484 (3)
O30.45580 (14)0.89683 (12)0.66449 (10)0.0327 (3)
O40.73459 (14)0.71646 (12)0.48906 (11)0.0356 (3)
O50.61492 (14)0.70324 (11)0.72185 (10)0.0322 (3)
O60.79128 (17)0.69092 (14)0.87428 (12)0.0481 (4)
O71.35233 (16)1.09481 (13)0.97078 (12)0.0459 (4)
O81.37827 (15)1.27038 (13)0.88022 (11)0.0420 (3)
O90.70325 (14)0.99582 (12)0.49457 (10)0.0313 (3)
O100.93061 (14)1.17954 (12)0.50135 (11)0.0352 (3)
N10.82649 (15)0.93035 (12)0.68486 (11)0.0227 (3)
N20.39344 (16)0.70005 (13)0.45599 (12)0.0277 (3)
N30.34517 (18)0.36227 (15)0.05031 (13)0.0317 (3)
C10.87529 (19)0.88294 (15)0.77894 (13)0.0242 (3)
C21.02807 (19)0.95344 (16)0.85060 (14)0.0273 (3)
H21.06290.91910.91490.033*
C31.12819 (18)1.07702 (16)0.82399 (14)0.0259 (3)
C41.07314 (19)1.12499 (16)0.72600 (14)0.0261 (3)
H4A1.13681.20790.70800.031*
C50.92190 (18)1.04706 (15)0.65584 (13)0.0233 (3)
C60.7514 (2)0.74690 (16)0.79497 (14)0.0289 (3)
C71.2981 (2)1.15382 (17)0.89819 (14)0.0304 (4)
C80.84799 (18)1.07878 (16)0.54095 (14)0.0247 (3)
C90.2751 (2)0.58909 (18)0.47717 (16)0.0348 (4)
H90.28860.56100.54980.042*
C100.1341 (2)0.51441 (17)0.39647 (15)0.0345 (4)
H100.05740.43640.41420.041*
C110.10719 (19)0.55618 (15)0.28870 (14)0.0254 (3)
C120.2313 (2)0.67063 (18)0.26626 (15)0.0334 (4)
H120.22020.70190.19490.040*
C130.3704 (2)0.73716 (17)0.35020 (15)0.0343 (4)
H130.45280.81200.33260.041*
C140.3053 (2)0.29701 (17)0.13417 (16)0.0346 (4)
H140.37770.21160.14050.041*
C150.1568 (2)0.35620 (17)0.21157 (15)0.0322 (4)
H150.12840.31020.26910.039*
C160.04940 (19)0.48528 (15)0.20310 (13)0.0253 (3)
C170.0970 (2)0.54903 (16)0.11371 (15)0.0301 (3)
H170.02800.63480.10540.036*
C180.2458 (2)0.48533 (17)0.03789 (15)0.0320 (4)
H180.27690.52790.02170.038*
H7W0.83760.74850.49070.044*
H6W0.50800.95130.72380.048*
H5W0.39620.92490.62220.051*
H3W0.44300.90660.10180.081*
H1W0.52470.47890.27980.054*
H4W0.34490.98010.08930.060*
H2W0.58760.59310.23090.067*
H8W0.68760.66710.42610.045*
H30.437 (3)0.325 (2)0.002 (2)0.060 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01725 (11)0.02381 (12)0.02423 (12)0.00048 (8)0.00512 (8)0.00263 (8)
O10.0425 (7)0.0277 (6)0.0343 (7)0.0022 (5)0.0035 (6)0.0045 (5)
O20.0645 (10)0.0493 (8)0.0364 (7)0.0258 (7)0.0043 (7)0.0144 (6)
O30.0305 (6)0.0384 (7)0.0284 (6)0.0138 (5)0.0032 (5)0.0062 (5)
O40.0219 (6)0.0374 (7)0.0367 (7)0.0029 (5)0.0013 (5)0.0069 (5)
O50.0234 (6)0.0276 (6)0.0346 (6)0.0025 (5)0.0044 (5)0.0099 (5)
O60.0454 (8)0.0393 (7)0.0478 (8)0.0008 (6)0.0081 (6)0.0255 (6)
O70.0314 (7)0.0431 (8)0.0501 (8)0.0024 (6)0.0184 (6)0.0186 (6)
O80.0295 (6)0.0370 (7)0.0398 (7)0.0077 (5)0.0151 (5)0.0137 (6)
O90.0211 (5)0.0321 (6)0.0305 (6)0.0002 (5)0.0088 (5)0.0095 (5)
O100.0241 (6)0.0364 (7)0.0389 (7)0.0019 (5)0.0017 (5)0.0190 (5)
N10.0186 (6)0.0219 (6)0.0220 (6)0.0022 (5)0.0031 (5)0.0047 (5)
N20.0199 (6)0.0281 (7)0.0279 (7)0.0037 (5)0.0054 (5)0.0008 (5)
N30.0226 (7)0.0322 (7)0.0296 (7)0.0019 (6)0.0082 (6)0.0006 (6)
C10.0210 (7)0.0224 (7)0.0242 (7)0.0029 (6)0.0016 (6)0.0057 (6)
C20.0245 (8)0.0271 (8)0.0253 (8)0.0054 (6)0.0048 (6)0.0064 (6)
C30.0198 (7)0.0264 (8)0.0251 (8)0.0037 (6)0.0047 (6)0.0032 (6)
C40.0202 (7)0.0226 (7)0.0279 (8)0.0005 (6)0.0021 (6)0.0072 (6)
C50.0191 (7)0.0236 (7)0.0230 (7)0.0041 (6)0.0023 (6)0.0047 (6)
C60.0275 (8)0.0246 (8)0.0294 (8)0.0035 (6)0.0012 (6)0.0074 (6)
C70.0223 (8)0.0325 (9)0.0278 (8)0.0026 (7)0.0068 (6)0.0060 (7)
C80.0195 (7)0.0269 (8)0.0252 (7)0.0061 (6)0.0012 (6)0.0064 (6)
C90.0291 (9)0.0341 (9)0.0316 (9)0.0026 (7)0.0078 (7)0.0089 (7)
C100.0279 (8)0.0291 (8)0.0344 (9)0.0019 (7)0.0065 (7)0.0094 (7)
C110.0206 (7)0.0234 (7)0.0261 (8)0.0039 (6)0.0034 (6)0.0003 (6)
C120.0273 (8)0.0357 (9)0.0265 (8)0.0001 (7)0.0044 (7)0.0085 (7)
C130.0248 (8)0.0316 (9)0.0327 (9)0.0046 (7)0.0032 (7)0.0070 (7)
C140.0272 (8)0.0272 (8)0.0358 (9)0.0030 (7)0.0059 (7)0.0046 (7)
C150.0290 (8)0.0266 (8)0.0315 (9)0.0026 (7)0.0082 (7)0.0054 (7)
C160.0210 (7)0.0253 (8)0.0238 (7)0.0043 (6)0.0026 (6)0.0005 (6)
C170.0259 (8)0.0248 (8)0.0311 (8)0.0009 (6)0.0025 (6)0.0058 (6)
C180.0297 (8)0.0317 (9)0.0288 (8)0.0069 (7)0.0049 (7)0.0066 (7)
Geometric parameters (Å, º) top
Co1—N12.0386 (12)C1—C21.390 (2)
Co1—O42.0617 (12)C1—C61.527 (2)
Co1—N22.1028 (13)C2—C31.398 (2)
Co1—O32.1111 (12)C2—H20.9300
Co1—O52.1427 (12)C3—C41.396 (2)
Co1—O92.2150 (12)C3—C71.517 (2)
O1—H1W0.8443C4—C51.389 (2)
O1—H2W0.8372C4—H4A0.9300
O2—H3W0.8403C5—C81.531 (2)
O2—H4W0.8346C9—C101.381 (2)
O3—H6W0.8247C9—H90.9300
O3—H5W0.8238C10—C111.390 (2)
O4—H7W0.8344C10—H100.9300
O4—H8W0.8255C11—C121.394 (2)
O5—C61.2793 (19)C11—C161.489 (2)
O6—C61.229 (2)C12—C131.376 (2)
O7—C71.248 (2)C12—H120.9300
O8—C71.256 (2)C13—H130.9300
O9—C81.2738 (18)C14—C151.382 (2)
O10—C81.2376 (19)C14—H140.9300
N1—C11.3353 (19)C15—C161.396 (2)
N1—C51.3406 (19)C15—H150.9300
N2—C131.341 (2)C16—C171.399 (2)
N2—C91.341 (2)C17—C181.379 (2)
N3—C141.337 (2)C17—H170.9300
N3—C181.336 (2)C18—H180.9300
N3—H30.88 (3)
N1—Co1—O489.39 (5)C5—C4—H4A120.5
N1—Co1—N2174.55 (5)C3—C4—H4A120.5
O4—Co1—N287.45 (5)N1—C5—C4120.48 (14)
N1—Co1—O396.00 (5)N1—C5—C8113.29 (13)
O4—Co1—O3174.20 (4)C4—C5—C8126.22 (14)
N2—Co1—O387.34 (5)O6—C6—O5126.92 (15)
N1—Co1—O576.96 (5)O6—C6—C1118.20 (14)
O4—Co1—O590.82 (5)O5—C6—C1114.87 (13)
N2—Co1—O5107.51 (5)O7—C7—O8123.89 (15)
O3—Co1—O588.32 (5)O7—C7—C3117.57 (14)
N1—Co1—O975.42 (5)O8—C7—C3118.49 (14)
O4—Co1—O993.25 (5)O10—C8—O9125.92 (14)
N2—Co1—O9100.31 (5)O10—C8—C5118.93 (14)
O3—Co1—O990.19 (5)O9—C8—C5115.15 (13)
O5—Co1—O9152.03 (4)N2—C9—C10123.26 (16)
H1W—O1—H2W109.0N2—C9—H9118.4
H3W—O2—H4W108.0C10—C9—H9118.4
Co1—O3—H6W112.6C9—C10—C11119.84 (15)
Co1—O3—H5W116.2C9—C10—H10120.1
H6W—O3—H5W112.4C11—C10—H10120.1
Co1—O4—H7W123.1C10—C11—C12116.77 (14)
Co1—O4—H8W119.4C10—C11—C16121.70 (14)
H7W—O4—H8W110.7C12—C11—C16121.49 (14)
C6—O5—Co1115.71 (10)C13—C12—C11119.69 (15)
C8—O9—Co1115.50 (10)C13—C12—H12120.2
C1—N1—C5121.64 (13)C11—C12—H12120.2
C1—N1—Co1118.03 (10)N2—C13—C12123.60 (15)
C5—N1—Co1120.21 (10)N2—C13—H13118.2
C13—N2—C9116.75 (14)C12—C13—H13118.2
C13—N2—Co1119.96 (10)N3—C14—C15120.16 (15)
C9—N2—Co1123.29 (11)N3—C14—H14119.9
C14—N3—C18122.23 (14)C15—C14—H14119.9
C14—N3—H3121.6 (16)C14—C15—C16119.84 (15)
C18—N3—H3116.1 (16)C14—C15—H15120.1
N1—C1—C2120.88 (14)C16—C15—H15120.1
N1—C1—C6113.64 (13)C15—C16—C17117.68 (14)
C2—C1—C6125.46 (14)C15—C16—C11121.76 (14)
C1—C2—C3118.65 (14)C17—C16—C11120.51 (14)
C1—C2—H2120.7C18—C17—C16120.34 (15)
C3—C2—H2120.7C18—C17—H17119.8
C4—C3—C2119.25 (14)C16—C17—H17119.8
C4—C3—C7120.93 (14)N3—C18—C17119.74 (15)
C2—C3—C7119.75 (14)N3—C18—H18120.1
C5—C4—C3119.03 (14)C17—C18—H18120.1
N1—Co1—O5—C68.22 (12)C1—N1—C5—C8176.42 (13)
O4—Co1—O5—C680.96 (12)Co1—N1—C5—C80.46 (18)
N2—Co1—O5—C6168.55 (12)C3—C4—C5—N13.1 (2)
O3—Co1—O5—C6104.77 (12)C3—C4—C5—C8175.49 (15)
O9—Co1—O5—C617.53 (18)Co1—O5—C6—O6170.35 (16)
N1—Co1—O9—C85.76 (11)Co1—O5—C6—C19.34 (18)
O4—Co1—O9—C882.76 (12)N1—C1—C6—O6174.83 (16)
N2—Co1—O9—C8170.76 (11)C2—C1—C6—O63.4 (3)
O3—Co1—O9—C8101.90 (12)N1—C1—C6—O54.9 (2)
O5—Co1—O9—C815.13 (18)C2—C1—C6—O5176.89 (16)
O4—Co1—N1—C185.63 (12)C4—C3—C7—O7167.31 (17)
N2—Co1—N1—C1140.2 (5)C2—C3—C7—O79.8 (2)
O3—Co1—N1—C192.22 (12)C4—C3—C7—O810.1 (3)
O5—Co1—N1—C15.35 (11)C2—C3—C7—O8172.85 (16)
O9—Co1—N1—C1179.15 (13)Co1—O9—C8—O10172.71 (14)
O4—Co1—N1—C590.48 (12)Co1—O9—C8—C57.18 (17)
N2—Co1—N1—C535.9 (6)N1—C5—C8—O10175.19 (14)
O3—Co1—N1—C591.67 (12)C4—C5—C8—O103.5 (3)
O5—Co1—N1—C5178.54 (13)N1—C5—C8—O94.7 (2)
O9—Co1—N1—C53.04 (11)C4—C5—C8—O9176.62 (16)
N1—Co1—N2—C1326.1 (6)C13—N2—C9—C100.3 (3)
O4—Co1—N2—C1380.73 (13)Co1—N2—C9—C10179.84 (14)
O3—Co1—N2—C13101.82 (13)N2—C9—C10—C112.3 (3)
O5—Co1—N2—C13170.78 (13)C9—C10—C11—C122.9 (3)
O9—Co1—N2—C1312.11 (14)C9—C10—C11—C16174.89 (16)
N1—Co1—N2—C9153.7 (5)C10—C11—C12—C131.1 (3)
O4—Co1—N2—C999.08 (14)C16—C11—C12—C13176.69 (16)
O3—Co1—N2—C978.36 (14)C9—N2—C13—C122.3 (3)
O5—Co1—N2—C99.03 (15)Co1—N2—C13—C12177.90 (15)
O9—Co1—N2—C9168.08 (14)C11—C12—C13—N21.6 (3)
C5—N1—C1—C20.1 (2)C18—N3—C14—C150.3 (3)
Co1—N1—C1—C2175.98 (12)N3—C14—C15—C161.0 (3)
C5—N1—C1—C6178.38 (14)C14—C15—C16—C171.0 (3)
Co1—N1—C1—C62.33 (18)C14—C15—C16—C11176.43 (16)
N1—C1—C2—C31.6 (2)C10—C11—C16—C1516.7 (2)
C6—C1—C2—C3179.72 (15)C12—C11—C16—C15165.63 (17)
C1—C2—C3—C40.8 (2)C10—C11—C16—C17160.65 (17)
C1—C2—C3—C7177.90 (15)C12—C11—C16—C1717.0 (2)
C2—C3—C4—C51.5 (2)C15—C16—C17—C180.4 (3)
C7—C3—C4—C5175.58 (15)C11—C16—C17—C18177.07 (16)
C1—N1—C5—C42.3 (2)C14—N3—C18—C170.3 (3)
Co1—N1—C5—C4178.29 (12)C16—C17—C18—N30.3 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3···O7i0.88 (3)2.47 (3)3.1036 (19)129 (2)
N3—H3···O8i0.88 (3)1.86 (3)2.7309 (18)172 (2)
O4—H8W···O10.831.852.6666 (17)173
O1—H2W···O8ii0.842.022.8223 (17)161
O2—H4W···O7iii0.831.932.7290 (18)160
O1—H1W···O5iv0.841.912.7311 (16)165
O2—H3W···O7ii0.842.052.875 (2)166
O3—H5W···O9v0.821.952.7555 (16)168
O3—H6W···O2v0.821.972.7981 (19)177
O4—H7W···O10ii0.831.872.7043 (16)179
Symmetry codes: (i) x2, y1, z1; (ii) x+2, y+2, z+1; (iii) x1, y, z1; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1.
 

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