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In the crystal structure of the title compound, [Co2(SO4)2(C5H5N)6(H2O)2]·4H2O, the sulfate dianion bridges a (C5H5N)4Co unit to a (C5H5N)2(H2O)2Co unit, forming a chain that runs along the a axis of the monoclinic unit cell. The Co atoms of the units lie on special positions, each of \overline{1} site symmetry. Adjacent chains are linked through the uncoordinated water mol­ecules into layers.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003429/bt6596sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003429/bt6596Isup2.hkl
Contains datablock I

CCDC reference: 269371

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.047
  • wR factor = 0.111
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H3W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H4# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H6# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.05(3), Rep 2.050(10) ...... 3.00 su-Rat H2# -O2W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.95(3), Rep 1.950(10) ...... 3.00 su-Rat H6# -O2W 1.555 2.556
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[[diaquahexapyridine-µ2-sulfato-dicobalt(II)]-µ-sulfato] tetrahydrate] top
Crystal data top
[Co2(SO4)2(C5H5N)6(H2O)2]·4H2OF(000) = 924
Mr = 892.68Dx = 1.573 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 837 reflections
a = 12.486 (2) Åθ = 1.8–27.5°
b = 9.443 (1) ŵ = 1.06 mm1
c = 16.839 (2) ÅT = 298 K
β = 108.289 (2)°Block, pink
V = 1885.1 (4) Å30.26 × 0.19 × 0.13 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
4221 independent reflections
Radiation source: fine-focus sealed tube3588 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
φ and ω scansθmax = 27.5°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1613
Tmin = 0.769, Tmax = 0.874k = 1112
10748 measured reflectionsl = 2120
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111H atoms treated by a mixture of independent and constrained refinement
S = 1.14 w = 1/[σ2(Fo2) + (0.0514P)2 + 0.7327P]
where P = (Fo2 + 2Fc2)/3
4221 reflections(Δ/σ)max = 0.001
271 parametersΔρmax = 0.39 e Å3
6 restraintsΔρmin = 0.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.50000.02287 (13)
Co20.00000.50000.50000.02375 (13)
S10.25329 (5)0.36127 (7)0.51985 (4)0.02301 (15)
O10.35526 (15)0.4470 (2)0.53129 (12)0.0333 (4)
O20.17400 (14)0.44946 (19)0.55036 (11)0.0288 (4)
O30.20038 (16)0.3282 (2)0.43151 (12)0.0380 (5)
O40.28205 (18)0.2335 (2)0.56972 (13)0.0409 (5)
O1w0.00036 (17)0.5488 (2)0.62367 (12)0.0355 (5)
H1w10.0632 (15)0.592 (3)0.612 (2)0.047 (10)*
H1w20.046 (2)0.598 (3)0.6611 (15)0.046 (10)*
O2w0.1564 (2)0.7038 (3)0.75883 (17)0.0569 (6)
H2w10.167 (3)0.706 (4)0.8111 (8)0.070 (13)*
H2w20.175 (4)0.785 (2)0.746 (3)0.082 (16)*
O3w0.2166 (3)0.9841 (3)0.77666 (17)0.0648 (8)
H3w10.255 (3)0.974 (4)0.8277 (9)0.062 (12)*
H3w20.248 (3)1.052 (3)0.759 (3)0.073 (13)*
N10.60081 (18)0.3919 (2)0.61077 (14)0.0297 (5)
N20.49823 (18)0.6982 (2)0.57082 (14)0.0296 (5)
N30.04650 (18)0.2874 (2)0.52054 (14)0.0297 (5)
C10.5656 (2)0.3697 (3)0.67742 (18)0.0391 (7)
H10.49570.40520.67620.047*
C20.6282 (3)0.2971 (4)0.74721 (19)0.0459 (8)
H20.60140.28640.79260.055*
C30.7295 (3)0.2409 (4)0.7496 (2)0.0503 (8)
H30.77240.18980.79590.060*
C40.7667 (3)0.2614 (4)0.6820 (2)0.0532 (9)
H40.83550.22410.68180.064*
C50.7013 (2)0.3375 (3)0.61463 (19)0.0408 (7)
H50.72810.35190.56960.049*
C60.5510 (2)0.8141 (3)0.55798 (19)0.0370 (7)
H60.58620.81140.51680.044*
C70.5564 (3)0.9376 (3)0.6023 (2)0.0518 (9)
H70.59521.01570.59170.062*
C80.5037 (3)0.9438 (4)0.6625 (2)0.0562 (9)
H80.50601.02600.69330.067*
C90.4476 (3)0.8263 (4)0.6762 (2)0.0490 (8)
H90.41070.82770.71630.059*
C100.4467 (3)0.7067 (3)0.62978 (19)0.0395 (7)
H100.40850.62740.63960.047*
C110.1377 (2)0.2238 (3)0.46978 (19)0.0385 (7)
H110.18100.27280.42270.046*
C120.1711 (3)0.0896 (3)0.4834 (2)0.0469 (8)
H120.23530.04930.44620.056*
C130.1086 (3)0.0163 (3)0.5526 (2)0.0477 (8)
H130.12940.07460.56320.057*
C140.0143 (3)0.0802 (3)0.6061 (2)0.0442 (7)
H140.02940.03340.65390.053*
C150.0144 (2)0.2143 (3)0.58789 (18)0.0362 (6)
H150.07880.25610.62390.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0192 (2)0.0261 (3)0.0237 (3)0.00153 (18)0.00736 (19)0.00081 (19)
Co20.0196 (2)0.0262 (3)0.0252 (3)0.00169 (18)0.00654 (19)0.00192 (19)
S10.0190 (3)0.0249 (3)0.0256 (3)0.0016 (2)0.0077 (2)0.0020 (2)
O10.0236 (9)0.0417 (11)0.0373 (11)0.0074 (8)0.0135 (8)0.0030 (9)
O20.0214 (9)0.0373 (10)0.0279 (10)0.0011 (8)0.0081 (7)0.0056 (8)
O30.0304 (10)0.0519 (13)0.0298 (10)0.0031 (9)0.0066 (8)0.0118 (9)
O40.0499 (13)0.0284 (11)0.0472 (13)0.0035 (9)0.0190 (10)0.0070 (9)
O1w0.0281 (11)0.0470 (12)0.0289 (11)0.0018 (9)0.0055 (9)0.0070 (9)
O2w0.0661 (17)0.0561 (17)0.0469 (16)0.0065 (13)0.0156 (13)0.0164 (13)
O3w0.0727 (19)0.0735 (19)0.0372 (14)0.0247 (15)0.0014 (13)0.0109 (13)
N10.0272 (11)0.0333 (13)0.0287 (12)0.0007 (9)0.0088 (9)0.0022 (9)
N20.0254 (11)0.0318 (12)0.0306 (12)0.0028 (9)0.0074 (9)0.0015 (9)
N30.0259 (11)0.0276 (12)0.0361 (13)0.0018 (9)0.0106 (10)0.0006 (9)
C10.0327 (15)0.0517 (18)0.0345 (16)0.0041 (13)0.0128 (12)0.0070 (14)
C20.0506 (19)0.059 (2)0.0288 (16)0.0011 (16)0.0131 (14)0.0098 (14)
C30.049 (2)0.054 (2)0.0372 (18)0.0063 (16)0.0025 (15)0.0108 (15)
C40.0365 (17)0.070 (2)0.049 (2)0.0198 (16)0.0074 (15)0.0088 (17)
C50.0354 (16)0.0527 (19)0.0352 (16)0.0081 (14)0.0125 (13)0.0044 (14)
C60.0362 (15)0.0329 (15)0.0442 (17)0.0028 (12)0.0158 (13)0.0015 (13)
C70.057 (2)0.0307 (17)0.067 (2)0.0046 (15)0.0189 (18)0.0035 (16)
C80.069 (2)0.0409 (19)0.056 (2)0.0056 (17)0.0168 (19)0.0184 (17)
C90.058 (2)0.053 (2)0.0411 (18)0.0061 (16)0.0224 (16)0.0077 (15)
C100.0404 (17)0.0426 (17)0.0384 (16)0.0002 (13)0.0166 (14)0.0025 (13)
C110.0343 (16)0.0347 (16)0.0411 (17)0.0047 (12)0.0040 (13)0.0031 (13)
C120.0436 (18)0.0372 (17)0.055 (2)0.0131 (14)0.0088 (15)0.0070 (15)
C130.054 (2)0.0303 (16)0.061 (2)0.0092 (14)0.0226 (18)0.0002 (15)
C140.0499 (19)0.0378 (17)0.0451 (19)0.0041 (14)0.0151 (15)0.0115 (14)
C150.0307 (15)0.0415 (17)0.0351 (15)0.0017 (12)0.0084 (12)0.0016 (13)
Geometric parameters (Å, º) top
Co1—O12.096 (2)C1—C21.373 (4)
Co1—O1i2.096 (2)C1—H10.9300
Co1—N12.152 (2)C2—C31.361 (5)
Co1—N1i2.152 (2)C2—H20.9300
Co1—N22.223 (2)C3—C41.371 (5)
Co1—N2i2.223 (2)C3—H30.9300
Co2—O22.124 (2)C4—C51.375 (4)
Co2—O2ii2.124 (2)C4—H40.9300
Co2—O1w2.134 (2)C5—H50.9300
Co2—O1wii2.134 (2)C6—C71.375 (4)
Co2—N32.148 (2)C6—H60.9300
Co2—N3ii2.148 (2)C7—C81.372 (5)
S1—O41.449 (2)C7—H70.9300
S1—O31.4594 (19)C8—C91.369 (5)
S1—O11.4693 (18)C8—H80.9300
S1—O21.5023 (18)C9—C101.372 (4)
O1w—H1w10.85 (1)C9—H90.9300
O1w—H1w20.85 (1)C10—H100.9300
O2w—H2w10.85 (1)C11—C121.376 (4)
O2w—H2w20.85 (1)C11—H110.9300
O3w—H3w10.85 (1)C12—C131.369 (5)
O3w—H3w20.85 (1)C12—H120.9300
N1—C51.338 (3)C13—C141.378 (5)
N1—C11.344 (3)C13—H130.9300
N2—C61.330 (3)C14—C151.377 (4)
N2—C101.344 (3)C14—H140.9300
N3—C111.333 (3)C15—H150.9300
N3—C151.341 (4)
O1—Co1—O1i180.0C11—N3—C15117.0 (2)
O1—Co1—N189.12 (8)C11—N3—Co2122.49 (19)
O1—Co1—N1i90.88 (8)C15—N3—Co2120.46 (18)
O1—Co1—N284.94 (8)N1—C1—C2123.1 (3)
O1—Co1—N2i95.06 (8)N1—C1—H1118.5
O1i—Co1—N190.88 (8)C2—C1—H1118.5
O1i—Co1—N1i89.12 (8)C3—C2—C1119.6 (3)
O1i—Co1—N295.06 (8)C3—C2—H2120.2
O1i—Co1—N2i84.94 (8)C1—C2—H2120.2
N1—Co1—N1i180C2—C3—C4118.3 (3)
N1—Co1—N292.06 (8)C2—C3—H3120.8
N1—Co1—N2i87.94 (8)C4—C3—H3120.8
N1i—Co1—N287.94 (8)C5—C4—C3119.4 (3)
N1i—Co1—N2i92.06 (8)C5—C4—H4120.3
N2—Co1—N2i180C3—C4—H4120.3
O2—Co2—O2ii180N1—C5—C4123.1 (3)
O2—Co2—O1w88.51 (7)N1—C5—H5118.5
O2—Co2—O1wii91.49 (7)C4—C5—H5118.5
O2—Co2—N3ii88.86 (8)N2—C6—C7123.5 (3)
O2—Co2—N391.14 (8)N2—C6—H6118.2
O2ii—Co2—O1w91.49 (7)C7—C6—H6118.2
O2ii—Co2—O1wii88.51 (7)C6—C7—C8118.9 (3)
O2ii—Co2—N388.86 (8)C6—C7—H7120.5
O2ii—Co2—N3ii91.14 (8)C8—C7—H7120.5
O1w—Co2—O1wii180C9—C8—C7118.6 (3)
O1w—Co2—N3ii92.23 (9)C9—C8—H8120.7
O1w—Co2—N387.77 (9)C7—C8—H8120.7
O1wii—Co2—N3ii87.77 (9)C8—C9—C10119.0 (3)
O1wii—Co2—N392.23 (9)C8—C9—H9120.5
N3ii—Co2—N3180C10—C9—H9120.5
O4—S1—O3111.30 (12)N2—C10—C9123.3 (3)
O4—S1—O1109.60 (12)N2—C10—H10118.3
O3—S1—O1110.36 (11)C9—C10—H10118.3
O4—S1—O2109.46 (11)N3—C11—C12123.4 (3)
O3—S1—O2109.34 (11)N3—C11—H11118.3
O1—S1—O2106.67 (11)C12—C11—H11118.3
S1—O1—Co1151.49 (12)C13—C12—C11119.1 (3)
S1—O2—Co2133.58 (11)C13—C12—H12120.5
Co2—O1w—H1w199 (2)C11—C12—H12120.5
Co2—O1w—H1w2129 (2)C12—C13—C14118.5 (3)
H1w1—O1w—H1w2106 (3)C12—C13—H13120.8
H2w1—O2w—H2w2105 (4)C14—C13—H13120.8
H3w1—O3w—H3w2105 (4)C15—C14—C13119.1 (3)
C5—N1—C1116.5 (2)C15—C14—H14120.5
C5—N1—Co1120.56 (18)C13—C14—H14120.5
C1—N1—Co1122.83 (18)N3—C15—C14122.9 (3)
C6—N2—C10116.6 (2)N3—C15—H15118.5
C6—N2—Co1121.10 (18)C14—C15—H15118.5
C10—N2—Co1122.27 (19)
O4—S1—O1—Co186.6 (3)O2ii—Co2—N3—C1133.2 (2)
O3—S1—O1—Co136.3 (3)O1w—Co2—N3—C11124.8 (2)
O2—S1—O1—Co1155.0 (3)O1wii—Co2—N3—C1155.2 (2)
N1—Co1—O1—S1103.7 (3)O2—Co2—N3—C1535.6 (2)
N1i—Co1—O1—S176.3 (3)O2ii—Co2—N3—C15144.4 (2)
N2—Co1—O1—S1164.2 (3)O1w—Co2—N3—C1552.9 (2)
N2i—Co1—O1—S115.8 (3)O1wii—Co2—N3—C15127.1 (2)
O4—S1—O2—Co2109.25 (16)C5—N1—C1—C20.8 (5)
O3—S1—O2—Co212.91 (19)Co1—N1—C1—C2178.0 (2)
O1—S1—O2—Co2132.24 (15)N1—C1—C2—C31.7 (5)
O1w—Co2—O2—S1158.70 (16)C1—C2—C3—C41.2 (5)
O1wii—Co2—O2—S121.30 (16)C2—C3—C4—C50.1 (5)
N3ii—Co2—O2—S1109.04 (16)C1—N1—C5—C40.6 (5)
N3—Co2—O2—S170.96 (16)Co1—N1—C5—C4176.7 (3)
O1—Co1—N1—C5153.9 (2)C3—C4—C5—N11.0 (5)
O1i—Co1—N1—C526.1 (2)C10—N2—C6—C71.1 (4)
N2—Co1—N1—C5121.2 (2)Co1—N2—C6—C7177.3 (3)
N2i—Co1—N1—C558.8 (2)N2—C6—C7—C80.8 (5)
O1—Co1—N1—C123.1 (2)C6—C7—C8—C90.0 (6)
O1i—Co1—N1—C1156.9 (2)C7—C8—C9—C100.4 (5)
N2—Co1—N1—C161.8 (2)C6—N2—C10—C90.6 (4)
N2i—Co1—N1—C1118.2 (2)Co1—N2—C10—C9177.8 (2)
O1—Co1—N2—C6158.6 (2)C8—C9—C10—N20.1 (5)
O1i—Co1—N2—C621.4 (2)C15—N3—C11—C120.1 (4)
N1—Co1—N2—C6112.5 (2)Co2—N3—C11—C12177.7 (2)
N1i—Co1—N2—C667.5 (2)N3—C11—C12—C130.2 (5)
O1—Co1—N2—C1023.1 (2)C11—C12—C13—C140.1 (5)
O1i—Co1—N2—C10156.9 (2)C12—C13—C14—C150.6 (5)
N1—Co1—N2—C1065.8 (2)C11—N3—C15—C140.7 (4)
N1i—Co1—N2—C10114.2 (2)Co2—N3—C15—C14177.1 (2)
O2—Co2—N3—C11146.8 (2)C13—C14—C15—N31.0 (5)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O3ii0.85 (1)1.80 (1)2.644 (3)170 (3)
O1w—H1w2···O2w0.85 (1)2.05 (1)2.891 (3)175 (3)
O2w—H2w1···O4iii0.85 (1)1.92 (1)2.759 (3)168 (4)
O2w—H2w2···O3w0.85 (1)1.97 (2)2.742 (4)150 (4)
O3w—H3w1···O2iii0.85 (1)1.98 (1)2.821 (3)173 (4)
O3w—H3w2···O2wiii0.85 (1)1.95 (1)2.787 (4)168 (4)
Symmetry codes: (ii) x, y+1, z+1; (iii) x+1/2, y+1/2, z+3/2.
 

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