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The title mononuclear complex, [Co(C7H4NO4)2(H2O)2], is a stereoisomer of a structure reported earlier [Liang et al. (2001). Acta Cryst. E57, m382-m383]. The centrosymmetric mol­ecule crystallizes in the triclinic space group P\overline 1.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008426/wn6228sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008426/wn6228Isup2.hkl
Contains datablock I

CCDC reference: 239059

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.039
  • wR factor = 0.124
  • Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 7.09 Cell volume su given = 4.00 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.99 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.55 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 1.90 Deg. O1 -O2 -H2 2.475 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 11.00 Deg. O3 -O5 -H51 1.565 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 14.00 Deg. O4 -O5 -H52 2.776 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 4 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

(I) top
Crystal data top
C14H12CoN2O10Z = 1
Mr = 427.19F(000) = 217
Triclinic, P1Dx = 1.861 Mg m3
a = 5.0699 (1) ÅMo Kα radiation, λ = 0.71073 Å
b = 6.6184 (1) ÅCell parameters from 792 reflections
c = 12.3638 (7) Åθ = 1.7–25.0°
α = 94.71 (3)°µ = 1.19 mm1
β = 98.50 (3)°T = 293 K
γ = 110.185 (16)°Plate, light yellow
V = 381.12 (4) Å30.20 × 0.10 × 0.03 mm
Data collection top
Rigaku Mercury CCD
diffractometer
1319 independent reflections
Radiation source: fine-focus sealed tube1152 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
h = 46
Tmin = 0.764, Tmax = 0.960k = 77
2356 measured reflectionsl = 1414
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.124H atoms treated by a mixture of independent and constrained refinement
S = 1.20 w = 1/[σ2(Fo2) + (0.0636P)2]
where P = (Fo2 + 2Fc2)/3
1319 reflections(Δ/σ)max < 0.001
132 parametersΔρmax = 0.38 e Å3
0 restraintsΔρmin = 0.39 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
Co10.50001.00000.50000.0236 (3)
O10.3538 (7)0.8131 (5)0.0009 (2)0.0436 (9)
O20.2923 (7)1.0708 (5)0.1390 (2)0.0429 (9)
H20.40271.10340.09470.064*
O30.5986 (7)0.4807 (5)0.3324 (2)0.0343 (7)
O40.6516 (6)0.7543 (4)0.4621 (2)0.0275 (7)
O50.8235 (7)1.2190 (5)0.4357 (3)0.0316 (7)
H510.786 (11)1.311 (8)0.410 (4)0.045 (16)*
H520.986 (12)1.256 (8)0.462 (4)0.038 (15)*
N10.2723 (7)0.8731 (5)0.3351 (2)0.0234 (7)
C10.0915 (9)0.9390 (6)0.2703 (3)0.0253 (9)
H10.06021.06330.29600.030*
C20.0496 (8)0.8292 (6)0.1668 (3)0.0243 (9)
C30.0115 (9)0.6408 (7)0.1295 (3)0.0322 (10)
H30.11260.56020.06140.039*
C40.1793 (10)0.5741 (7)0.1948 (3)0.0306 (10)
H40.21290.44980.17080.037*
C50.3182 (9)0.6948 (6)0.2958 (3)0.0238 (9)
C60.2471 (9)0.9055 (6)0.0939 (3)0.0276 (9)
C70.5411 (8)0.6358 (6)0.3693 (3)0.0242 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0234 (5)0.0269 (5)0.0213 (4)0.0138 (3)0.0037 (3)0.0020 (3)
O10.055 (2)0.054 (2)0.0256 (16)0.0347 (18)0.0138 (15)0.0007 (14)
O20.050 (2)0.0451 (19)0.0390 (17)0.0334 (17)0.0121 (15)0.0004 (15)
O30.043 (2)0.0365 (17)0.0332 (15)0.0291 (15)0.0023 (14)0.0051 (13)
O40.0274 (16)0.0347 (16)0.0240 (14)0.0201 (13)0.0049 (12)0.0027 (12)
O50.0244 (19)0.0338 (18)0.0397 (18)0.0158 (15)0.0016 (14)0.0131 (14)
N10.0224 (18)0.0260 (17)0.0242 (16)0.0133 (14)0.0001 (13)0.0046 (13)
C10.026 (2)0.027 (2)0.026 (2)0.0158 (18)0.0003 (17)0.0029 (16)
C20.022 (2)0.029 (2)0.024 (2)0.0136 (18)0.0001 (16)0.0042 (16)
C30.034 (3)0.040 (2)0.021 (2)0.020 (2)0.0073 (18)0.0048 (17)
C40.036 (3)0.029 (2)0.029 (2)0.019 (2)0.0023 (18)0.0014 (17)
C50.025 (2)0.028 (2)0.0209 (19)0.0144 (18)0.0008 (16)0.0049 (16)
C60.028 (2)0.035 (2)0.022 (2)0.0157 (19)0.0005 (17)0.0052 (17)
C70.022 (2)0.029 (2)0.025 (2)0.0122 (18)0.0032 (17)0.0081 (17)
Geometric parameters (Å, º) top
Co1—O42.074 (2)O5—H510.78 (5)
Co1—O4i2.074 (2)O5—H520.78 (5)
Co1—O5i2.088 (3)N1—C11.338 (5)
Co1—O52.088 (3)N1—C51.346 (5)
Co1—N1i2.132 (3)C1—C21.376 (5)
Co1—N12.132 (3)C1—H10.9300
O1—C61.228 (5)C2—C31.379 (5)
O2—C61.293 (5)C2—C61.493 (5)
O2—O1ii2.643 (4)C3—C41.380 (6)
O2—H20.8200C3—H30.9300
O3—C71.231 (5)C4—C51.373 (5)
O4—C71.266 (5)C4—H40.9300
O5—O3iii2.688 (4)C5—C71.521 (5)
O5—O4iv2.712 (4)
O4—Co1—O4i180O4iv—O5—H5214 (3)
O4—Co1—O5i89.55 (12)H51—O5—H52112 (5)
O4i—Co1—O5i90.45 (12)C1—N1—C5118.0 (3)
O4—Co1—O590.45 (12)C1—N1—Co1130.1 (3)
O4i—Co1—O589.55 (12)C5—N1—Co1111.8 (2)
O5i—Co1—O5180N1—C1—C2122.2 (3)
O4—Co1—N1i101.17 (11)N1—C1—H1118.9
O4i—Co1—N1i78.83 (11)C2—C1—H1118.9
O5i—Co1—N1i88.59 (13)C1—C2—C3119.3 (3)
O5—Co1—N1i91.41 (13)C1—C2—C6122.1 (3)
O4—Co1—N178.83 (11)C3—C2—C6118.6 (3)
O4i—Co1—N1101.17 (11)C2—C3—C4118.9 (4)
O5i—Co1—N191.41 (13)C2—C3—H3120.6
O5—Co1—N188.59 (13)C4—C3—H3120.6
N1i—Co1—N1180C5—C4—C3118.6 (4)
C6—O2—O1ii111.4 (2)C5—C4—H4120.7
C6—O2—H2109.5C3—C4—H4120.7
O1ii—O2—H21.9N1—C5—C4122.9 (3)
C7—O4—Co1116.8 (2)N1—C5—C7116.0 (3)
Co1—O5—O3iii107.48 (16)C4—C5—C7121.1 (3)
Co1—O5—O4iv111.25 (14)O1—C6—O2124.8 (4)
O3iii—O5—O4iv136.74 (15)O1—C6—C2120.5 (4)
Co1—O5—H51116 (4)O2—C6—C2114.7 (3)
O3iii—O5—H5111 (4)O3—C7—O4126.6 (4)
O4iv—O5—H51126 (4)O3—C7—C5117.2 (3)
Co1—O5—H52123 (4)O4—C7—C5116.2 (3)
O3iii—O5—H52123 (3)
Symmetry codes: (i) x+1, y+2, z+1; (ii) x1, y+2, z; (iii) x, y+1, z; (iv) x+2, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O1ii0.821.822.643 (4)177
O5—H51···O3iii0.78 (5)1.93 (5)2.688 (4)165 (5)
O5—H52···O4iv0.78 (5)1.96 (5)2.712 (4)160 (5)
Symmetry codes: (ii) x1, y+2, z; (iii) x, y+1, z; (iv) x+2, y+2, z+1.
 

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