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The asymmetric unit of the title compound, [Co(H2O)6](C8H6NO5)2·5H2O, contains one [Co(H2O)6]2+ cation, two C8H6NO5 anions and five uncoordinated water mol­ecules. Cations and anions are linked through O—H...O hydrogen bonding involving the uncoordinated water mol­ecules, resulting in a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043133/dn2076sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043133/dn2076Isup2.hkl
Contains datablock I

CCDC reference: 627492

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.031
  • wR factor = 0.085
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O11 .. 7.19 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O12 .. 7.06 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O15 .. 5.73 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.16 PLAT480_ALERT_4_C Long H...A H-Bond Reported H30 .. O7 .. 2.61 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 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 Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b).

Hexaaquacobalt(II) bis(4-nitrophenoxyacetate) pentahydrate top
Crystal data top
[Co(H2O)6](C8H6NO5)2·5H2OZ = 2
Mr = 649.38F(000) = 678
Triclinic, P1Dx = 1.564 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.0337 (14) ÅCell parameters from 10795 reflections
b = 10.687 (2) Åθ = 6.2–55.0°
c = 18.466 (4) ŵ = 0.72 mm1
α = 87.92 (3)°T = 295 K
β = 87.88 (3)°Block, brown
γ = 84.15 (3)°0.30 × 0.27 × 0.24 mm
V = 1379.2 (5) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
6214 independent reflections
Radiation source: fine-focus sealed tube5286 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 98
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1313
Tmin = 0.812, Tmax = 0.846l = 2323
13564 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: inferred from neighbouring sites
wR(F2) = 0.085H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.039P)2 + 0.4627P]
where P = (Fo2 + 2Fc2)/3
6214 reflections(Δ/σ)max = 0.001
361 parametersΔρmax = 0.29 e Å3
0 restraintsΔρmin = 0.43 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
Co10.56386 (3)0.265085 (19)0.052655 (11)0.02788 (7)
C10.8911 (2)0.25502 (17)0.57121 (9)0.0347 (4)
C20.8992 (3)0.14201 (17)0.61104 (10)0.0392 (4)
H10.88350.06720.58880.047*
C30.9310 (3)0.14304 (16)0.68413 (10)0.0377 (4)
H20.93690.06830.71170.045*
C40.9543 (2)0.25580 (16)0.71699 (9)0.0311 (3)
C50.9416 (3)0.36876 (16)0.67663 (9)0.0362 (4)
H30.95320.44430.69880.043*
C60.9116 (3)0.36708 (17)0.60308 (10)0.0374 (4)
H40.90530.44160.57520.045*
C71.0257 (3)0.35573 (16)0.82473 (9)0.0343 (4)
H50.91020.41370.82520.041*
H61.12620.39700.79920.041*
C81.0831 (2)0.32168 (15)0.90189 (9)0.0312 (3)
C90.3510 (3)0.24003 (18)0.47790 (9)0.0383 (4)
C100.3459 (3)0.12828 (18)0.51726 (10)0.0401 (4)
H70.32340.05530.49440.048*
C110.3746 (3)0.12567 (16)0.59125 (9)0.0368 (4)
H80.37280.05080.61840.044*
C120.4061 (2)0.23565 (15)0.62431 (9)0.0309 (3)
C130.4071 (3)0.34882 (17)0.58372 (10)0.0372 (4)
H90.42610.42260.60640.045*
C140.3800 (3)0.35084 (18)0.51025 (10)0.0400 (4)
H100.38120.42550.48280.048*
C150.4581 (3)0.13266 (15)0.74049 (9)0.0328 (3)
H120.55280.07180.71860.039*
H110.33760.09580.74540.039*
C160.5215 (2)0.16622 (15)0.81456 (9)0.0303 (3)
N10.8631 (2)0.25428 (17)0.49359 (8)0.0441 (4)
N20.3250 (3)0.24198 (19)0.39970 (9)0.0554 (5)
O10.8415 (3)0.15562 (17)0.46551 (8)0.0697 (5)
O20.8629 (3)0.35500 (16)0.45862 (8)0.0638 (4)
O30.99329 (19)0.24488 (11)0.78837 (6)0.0373 (3)
O41.08849 (17)0.20909 (11)0.92464 (6)0.0362 (3)
O51.12093 (19)0.41198 (12)0.93806 (6)0.0402 (3)
O60.2942 (3)0.14523 (19)0.37119 (9)0.0847 (6)
O70.3335 (4)0.3423 (2)0.36602 (9)0.0956 (7)
O80.4363 (2)0.24536 (11)0.69586 (6)0.0391 (3)
O90.56636 (19)0.07379 (11)0.85721 (6)0.0390 (3)
O100.5239 (2)0.27866 (11)0.82842 (7)0.0449 (3)
O110.50044 (18)0.17009 (11)0.15269 (6)0.0352 (3)
H130.59310.16700.18120.053*
H140.47240.09560.14700.053*
O120.42110 (18)0.13687 (11)0.00171 (6)0.0360 (3)
H150.31060.16190.01720.054*
H160.48610.10050.03590.054*
O130.63016 (19)0.35797 (11)0.04514 (6)0.0378 (3)
H180.59360.33030.08430.057*
H170.64260.43570.05050.057*
O140.6952 (2)0.38919 (12)0.11282 (7)0.0447 (3)
H200.63110.41880.14920.067*
H190.76460.44330.09510.067*
O150.30005 (17)0.38166 (11)0.06234 (6)0.0358 (3)
H210.23140.38480.02570.054*
H220.23760.37050.10100.054*
O160.81709 (19)0.15245 (13)0.03382 (7)0.0448 (3)
H230.88970.17220.00130.067*
H240.88120.10990.06570.067*
O170.7982 (2)0.12236 (15)0.24200 (9)0.0607 (4)
H250.88180.09820.20910.091*
H260.82460.19380.25630.091*
O180.8513 (2)0.35348 (15)0.30073 (8)0.0563 (4)
H270.85300.34490.34740.084*
H280.74470.39640.29130.084*
O190.5261 (2)0.48690 (13)0.23977 (8)0.0506 (3)
H290.51220.56440.22880.076*
H300.41770.45900.24440.076*
O200.1930 (2)0.34383 (15)0.20617 (8)0.0597 (4)
H320.09560.33770.23430.089*
H310.26350.27410.20800.089*
O210.9683 (2)0.00669 (12)0.86764 (8)0.0466 (3)
H341.01340.06180.87490.070*
H330.84770.00580.86600.070*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.03616 (13)0.02229 (11)0.02530 (11)0.00321 (8)0.00334 (9)0.00090 (7)
C10.0330 (8)0.0432 (10)0.0278 (8)0.0024 (7)0.0044 (7)0.0003 (7)
C20.0449 (10)0.0338 (9)0.0401 (10)0.0067 (7)0.0087 (8)0.0033 (7)
C30.0464 (10)0.0304 (9)0.0367 (9)0.0066 (7)0.0068 (8)0.0046 (7)
C40.0306 (8)0.0340 (8)0.0285 (8)0.0027 (6)0.0029 (7)0.0019 (6)
C50.0462 (10)0.0290 (8)0.0334 (9)0.0030 (7)0.0050 (8)0.0011 (6)
C60.0426 (9)0.0349 (9)0.0345 (9)0.0036 (7)0.0067 (8)0.0063 (7)
C70.0436 (9)0.0294 (8)0.0300 (8)0.0037 (7)0.0049 (7)0.0009 (6)
C80.0307 (8)0.0327 (8)0.0301 (8)0.0042 (6)0.0008 (7)0.0018 (6)
C90.0402 (9)0.0461 (10)0.0277 (8)0.0012 (8)0.0030 (7)0.0009 (7)
C100.0488 (10)0.0356 (9)0.0363 (9)0.0027 (8)0.0073 (8)0.0051 (7)
C110.0456 (10)0.0298 (8)0.0352 (9)0.0040 (7)0.0071 (8)0.0029 (7)
C120.0321 (8)0.0325 (8)0.0278 (8)0.0023 (6)0.0046 (7)0.0014 (6)
C130.0454 (10)0.0316 (9)0.0350 (9)0.0054 (7)0.0048 (8)0.0023 (7)
C140.0456 (10)0.0382 (10)0.0363 (9)0.0066 (8)0.0050 (8)0.0091 (7)
C150.0425 (9)0.0261 (8)0.0298 (8)0.0036 (7)0.0047 (7)0.0025 (6)
C160.0338 (8)0.0287 (8)0.0285 (8)0.0040 (6)0.0023 (7)0.0014 (6)
N10.0459 (9)0.0539 (10)0.0328 (8)0.0041 (7)0.0064 (7)0.0012 (7)
N20.0714 (12)0.0620 (12)0.0323 (8)0.0030 (9)0.0080 (8)0.0005 (8)
O10.1068 (14)0.0634 (11)0.0423 (8)0.0156 (10)0.0173 (9)0.0121 (7)
O20.0968 (13)0.0609 (10)0.0342 (7)0.0104 (9)0.0145 (8)0.0094 (7)
O30.0536 (7)0.0314 (6)0.0279 (6)0.0075 (5)0.0084 (5)0.0029 (5)
O40.0425 (7)0.0325 (6)0.0336 (6)0.0038 (5)0.0063 (5)0.0046 (5)
O50.0545 (8)0.0354 (7)0.0322 (6)0.0097 (6)0.0063 (6)0.0012 (5)
O60.1399 (19)0.0765 (13)0.0408 (9)0.0163 (12)0.0203 (10)0.0106 (8)
O70.174 (2)0.0783 (13)0.0365 (9)0.0251 (14)0.0172 (11)0.0165 (8)
O80.0615 (8)0.0274 (6)0.0290 (6)0.0049 (5)0.0108 (6)0.0024 (4)
O90.0538 (8)0.0302 (6)0.0330 (6)0.0030 (5)0.0103 (6)0.0052 (5)
O100.0757 (9)0.0278 (6)0.0319 (6)0.0069 (6)0.0109 (6)0.0011 (5)
O110.0465 (7)0.0279 (6)0.0320 (6)0.0073 (5)0.0052 (5)0.0035 (4)
O120.0411 (6)0.0288 (6)0.0381 (6)0.0001 (5)0.0084 (5)0.0042 (5)
O130.0572 (8)0.0298 (6)0.0279 (6)0.0106 (5)0.0068 (5)0.0031 (4)
O140.0608 (8)0.0413 (7)0.0359 (7)0.0227 (6)0.0008 (6)0.0051 (5)
O150.0419 (7)0.0344 (6)0.0301 (6)0.0008 (5)0.0029 (5)0.0005 (5)
O160.0419 (7)0.0489 (8)0.0392 (7)0.0088 (6)0.0041 (6)0.0149 (6)
O170.0701 (10)0.0498 (9)0.0634 (10)0.0042 (7)0.0182 (8)0.0049 (7)
O180.0708 (10)0.0579 (9)0.0409 (8)0.0072 (8)0.0080 (7)0.0022 (6)
O190.0616 (9)0.0347 (7)0.0544 (8)0.0045 (6)0.0034 (7)0.0046 (6)
O200.0720 (10)0.0563 (9)0.0463 (8)0.0084 (8)0.0097 (8)0.0049 (7)
O210.0488 (8)0.0323 (7)0.0585 (8)0.0007 (6)0.0127 (6)0.0014 (6)
Geometric parameters (Å, º) top
Co1—O142.0688 (14)C13—H90.9300
Co1—O162.0712 (14)C14—H100.9300
Co1—O122.0853 (13)C15—O81.4328 (19)
Co1—O132.0895 (13)C15—C161.521 (2)
Co1—O112.1301 (13)C15—H120.9700
Co1—O152.1325 (14)C15—H110.9700
C1—C61.376 (3)C16—O101.240 (2)
C1—C21.388 (3)C16—O91.262 (2)
C1—N11.455 (2)N1—O11.217 (2)
C2—C31.377 (2)N1—O21.235 (2)
C2—H10.9300N2—O61.219 (3)
C3—C41.396 (2)N2—O71.226 (3)
C3—H20.9300O11—H130.8501
C4—O31.355 (2)O11—H140.8504
C4—C51.392 (2)O12—H150.8520
C5—C61.383 (2)O12—H160.8479
C5—H30.9300O13—H180.8493
C6—H40.9300O13—H170.8460
C7—O31.425 (2)O14—H200.8477
C7—C81.517 (2)O14—H190.8436
C7—H50.9700O15—H210.8433
C7—H60.9700O15—H220.8355
C8—O51.249 (2)O16—H230.8447
C8—O41.257 (2)O16—H240.8456
C9—C101.378 (3)O17—H250.8576
C9—C141.382 (3)O17—H260.8569
C9—N21.461 (2)O18—H270.8639
C10—C111.387 (2)O18—H280.8582
C10—H70.9300O19—H290.8423
C11—C121.385 (2)O19—H300.8468
C11—H80.9300O20—H320.8508
C12—O81.355 (2)O20—H310.8525
C12—C131.400 (2)O21—H340.8437
C13—C141.376 (3)O21—H330.8466
O14—Co1—O1692.85 (6)C10—C11—H8120.3
O14—Co1—O12176.17 (5)O8—C12—C11125.04 (15)
O16—Co1—O1288.77 (6)O8—C12—C13114.52 (15)
O14—Co1—O1392.54 (5)C11—C12—C13120.43 (16)
O16—Co1—O1385.65 (6)C14—C13—C12119.99 (17)
O12—Co1—O1391.04 (5)C14—C13—H9120.0
O14—Co1—O1187.00 (5)C12—C13—H9120.0
O16—Co1—O1193.70 (6)C13—C14—C9118.88 (16)
O12—Co1—O1189.44 (5)C13—C14—H10120.6
O13—Co1—O11179.19 (5)C9—C14—H10120.6
O14—Co1—O1590.11 (6)O8—C15—C16108.38 (13)
O16—Co1—O15175.13 (5)O8—C15—H12110.0
O12—Co1—O1588.50 (5)C16—C15—H12110.0
O13—Co1—O1590.37 (6)O8—C15—H11110.0
O11—Co1—O1590.31 (5)C16—C15—H11110.0
C6—C1—C2121.74 (16)H12—C15—H11108.4
C6—C1—N1119.31 (16)O10—C16—O9125.77 (16)
C2—C1—N1118.95 (16)O10—C16—C15118.93 (14)
C3—C2—C1118.59 (17)O9—C16—C15115.30 (14)
C3—C2—H1120.7O1—N1—O2122.53 (17)
C1—C2—H1120.7O1—N1—C1119.42 (17)
C2—C3—C4120.29 (16)O2—N1—C1118.05 (17)
C2—C3—H2119.9O6—N2—O7123.17 (19)
C4—C3—H2119.9O6—N2—C9119.07 (18)
O3—C4—C5124.34 (16)O7—N2—C9117.75 (19)
O3—C4—C3115.21 (15)C4—O3—C7118.17 (13)
C5—C4—C3120.44 (16)C12—O8—C15118.66 (13)
C6—C5—C4119.04 (17)Co1—O11—H13111.5
C6—C5—H3120.5Co1—O11—H14112.6
C4—C5—H3120.5H13—O11—H14108.7
C1—C6—C5119.88 (16)Co1—O12—H15117.7
C1—C6—H4120.1Co1—O12—H16114.6
C5—C6—H4120.1H15—O12—H16108.1
O3—C7—C8109.81 (13)Co1—O13—H18118.6
O3—C7—H5109.7Co1—O13—H17125.5
C8—C7—H5109.7H18—O13—H17109.8
O3—C7—H6109.7Co1—O14—H20116.0
C8—C7—H6109.7Co1—O14—H19124.6
H5—C7—H6108.2H20—O14—H19109.6
O5—C8—O4125.35 (15)Co1—O15—H21115.1
O5—C8—C7115.07 (14)Co1—O15—H22114.6
O4—C8—C7119.58 (15)H21—O15—H22112.4
C10—C9—C14121.90 (16)Co1—O16—H23118.4
C10—C9—N2119.30 (18)Co1—O16—H24125.6
C14—C9—N2118.80 (17)H23—O16—H24110.1
C9—C10—C11119.39 (17)H25—O17—H26107.8
C9—C10—H7120.3H27—O18—H28105.8
C11—C10—H7120.3H29—O19—H30109.7
C12—C11—C10119.39 (16)H32—O20—H31108.5
C12—C11—H8120.3H34—O21—H33109.6
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H13···O170.851.872.710 (2)168
O11—H14···O9i0.851.862.7088 (17)173
O12—H15···O4ii0.851.942.7766 (19)166
O12—H16···O9iii0.852.052.8418 (19)154
O13—H18···O10iii0.851.822.6703 (18)176
O13—H17···O15iv0.852.042.8788 (17)175
O14—H20···O190.851.942.778 (2)170
O14—H19···O5v0.841.892.7194 (19)168
O15—H21···O5ii0.841.822.6525 (18)168
O15—H22···O200.841.972.761 (2)157
O16—H23···O4iii0.841.982.8173 (19)172
O16—H24···O21vi0.851.902.745 (2)176
O17—H25···O21vi0.861.962.801 (2)165
O17—H26···O180.861.952.798 (2)171
O18—H27···O20.862.062.920 (2)171
O19—H29···O10vii0.841.952.7588 (19)161
O19—H29···O8vii0.842.573.177 (2)130
O19—H30···O200.852.253.020 (2)152
O19—H30···O70.852.613.097 (3)118
O20—H32···O18viii0.852.072.913 (2)171
O20—H31···O110.852.152.873 (2)142
O21—H34···O40.841.982.789 (2)161
O21—H34···O30.842.483.0320 (19)124
O21—H33···O90.852.052.882 (2)168
Symmetry codes: (i) x+1, y, z+1; (ii) x1, y, z1; (iii) x, y, z1; (iv) x+1, y+1, z; (v) x+2, y+1, z+1; (vi) x+2, y, z+1; (vii) x+1, y+1, z+1; (viii) x1, y, z.
 

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