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Two three-dimensional cobalt-based metal–organic frameworks with 5-(hy­­droxy­meth­yl)isophthalic acid (H2HIPA), namely poly[[μ2-1,4-bis­(2-methyl-1H-imidazol-1-yl)benzene-κ2N3:N3′][μ2-5-(hy­droxy­meth­yl)isophthalato-κ2O1:O3]cobalt(II)], [Co(C9H6O5)(C14H14N4)]n (1), and poly[tris­[μ2-1,4-bis­(1H-imidazol-1-yl)benzene-κ2N3:N3′]bis­[μ3-5-(hy­droxy­meth­yl)isophthalato-κ2O1:O3:O5]dicobalt(II)], [Co2(C9H6O5)2(C12H10N4)3]n (2), were synthesized under similar hydro­thermal con­ditions. Single-crystal X-ray diffraction analyses revealed that 5-(hy­droxy­meth­yl)isophthalate (HIPA2−) and 1,4-bis­(2-methyl-1H-imidazol-1-yl)benzene (1,4-BMIB) are simple linkers con­necting cobalt centres to build a fourfold inter­penetration dia framework in com­plex 1. However, com­plex 2 is a pillared-layer framework with a (3,6)-con­nected network con­structed by 1,4-bis­(1H-imidazol-1-yl)benzene (1,4-DIB) linkers, 3-con­nected HIPA2− ligands and 6-con­­nected CoII centres. The above significant structural differences can be ascribed to the introduction of the different auxiliary N-donor ligands. Moreover, UV–Vis spectroscopy and Mott–Schottky measurements con­firmed that com­plexes 1 and 2 are typical n-type semicon­ductors.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229620004970/zo3003sup1.cif
Contains datablocks 1, 2, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229620004970/zo30031sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229620004970/zo30032sup3.hkl
Contains datablock 2

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229620004970/zo3003sup4.pdf
Geometry details and IR spectra

CCDC references: 1977352; 1977351

Computing details top

For both structures, data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[[µ2-1,4-bis(2-methyl-1H-imidazol-1-yl)benzene-κ2N3:N3'][µ2-5-(hydroxymethyl)isophthalato-κ2O1:O3]cobalt(II)] (1) top
Crystal data top
[Co(C9H6O5)(C14H14N4)]Dx = 1.388 Mg m3
Mr = 491.36Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, IbcaCell parameters from 6718 reflections
a = 17.1976 (10) Åθ = 4.5–30.2°
b = 16.7629 (9) ŵ = 0.77 mm1
c = 16.3162 (10) ÅT = 295 K
V = 4703.7 (5) Å3Block, clear light colourless
Z = 80.2 × 0.2 × 0.15 mm
F(000) = 2024
Data collection top
Rigaku 003
diffractometer
3198 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source2615 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 30.3°, θmin = 4.2°
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2015)
h = 2419
Tmin = 0.611, Tmax = 1.000k = 2321
14797 measured reflectionsl = 2120
Refinement top
Refinement on F21 restraint
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.096 w = 1/[σ2(Fo2) + (0.0577P)2 + 1.7017P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
3198 reflectionsΔρmax = 0.39 e Å3
158 parametersΔρmin = 0.38 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.56110 (2)0.5000000.2500000.02278 (10)
O10.61338 (7)0.56154 (7)0.33544 (7)0.0447 (3)
O20.65793 (9)0.44750 (8)0.38295 (11)0.0676 (5)
O30.66849 (10)0.80932 (13)0.5103 (2)0.0508 (6)0.5
H30.6668550.8485250.5403220.076*0.5
N10.48553 (7)0.41496 (7)0.29050 (8)0.0321 (3)
N20.38453 (7)0.33508 (7)0.29418 (8)0.0331 (3)
C10.65544 (8)0.52094 (10)0.38427 (10)0.0346 (3)
C20.70364 (8)0.56757 (8)0.44451 (9)0.0287 (3)
C30.7500000.52628 (12)0.5000000.0319 (4)
H3A0.7500020.4707980.5000000.038*
C40.70389 (8)0.65096 (8)0.44477 (8)0.0290 (3)
H40.6729020.6785370.4076240.035*
C50.7500000.69337 (11)0.5000000.0291 (4)
C60.7500000.78376 (12)0.5000000.0439 (5)
H6B0.7817150.8038840.5446050.053*0.5
H6A0.7707940.8038830.4487490.053*0.5
C70.48053 (9)0.38138 (10)0.36757 (10)0.0413 (4)
H70.5144610.3913000.4107620.050*
C80.41858 (10)0.33181 (11)0.37043 (11)0.0461 (4)
H80.4022430.3015580.4149960.055*
C90.42686 (9)0.38562 (11)0.24724 (9)0.0350 (3)
C100.41145 (14)0.40255 (17)0.15932 (12)0.0743 (8)
H10A0.3732660.4441020.1548860.111*
H10B0.3924130.3551670.1330750.111*
H10C0.4587280.4193330.1332130.111*
C110.31592 (8)0.29163 (9)0.27027 (10)0.0310 (3)
C120.31432 (8)0.20970 (9)0.28126 (11)0.0351 (3)
H120.3574450.1832240.3023000.042*
C130.25234 (9)0.33247 (9)0.23946 (10)0.0361 (3)
H130.2542630.3875270.2327050.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01881 (14)0.02342 (14)0.02609 (15)0.0000.0000.00293 (9)
O10.0483 (7)0.0464 (6)0.0392 (6)0.0140 (5)0.0172 (5)0.0001 (5)
O20.0612 (8)0.0378 (6)0.1040 (13)0.0067 (6)0.0362 (8)0.0303 (7)
O30.0517 (13)0.0258 (11)0.0751 (19)0.0070 (10)0.0080 (13)0.0052 (11)
N10.0283 (6)0.0363 (6)0.0315 (6)0.0097 (5)0.0010 (4)0.0011 (5)
N20.0263 (6)0.0355 (6)0.0376 (7)0.0094 (5)0.0001 (5)0.0020 (5)
C10.0274 (7)0.0392 (7)0.0371 (8)0.0026 (6)0.0040 (6)0.0127 (6)
C20.0278 (6)0.0280 (6)0.0303 (6)0.0005 (5)0.0059 (5)0.0059 (5)
C30.0320 (9)0.0225 (8)0.0410 (11)0.0000.0058 (8)0.000
C40.0317 (6)0.0289 (6)0.0265 (6)0.0027 (5)0.0076 (5)0.0017 (5)
C50.0344 (9)0.0227 (8)0.0303 (9)0.0000.0051 (8)0.000
C60.0534 (13)0.0224 (9)0.0559 (14)0.0000.0123 (11)0.000
C70.0334 (8)0.0552 (10)0.0354 (8)0.0125 (7)0.0050 (6)0.0080 (7)
C80.0368 (8)0.0595 (11)0.0420 (9)0.0156 (8)0.0043 (7)0.0165 (8)
C90.0326 (7)0.0400 (8)0.0325 (7)0.0145 (6)0.0009 (5)0.0008 (6)
C100.0784 (14)0.1073 (19)0.0373 (10)0.0612 (14)0.0117 (10)0.0091 (11)
C110.0241 (6)0.0319 (7)0.0369 (7)0.0079 (5)0.0016 (5)0.0010 (6)
C120.0264 (7)0.0314 (7)0.0474 (9)0.0014 (5)0.0026 (6)0.0040 (6)
C130.0319 (7)0.0255 (7)0.0508 (9)0.0044 (6)0.0012 (6)0.0031 (6)
Geometric parameters (Å, º) top
Co1—O11.9534 (11)C4—H40.9300
Co1—O1i1.9534 (11)C4—C51.3951 (16)
Co1—N12.0391 (11)C5—C61.515 (3)
Co1—N1i2.0391 (11)C6—H6B0.9700
O1—C11.273 (2)C6—H6A0.9700
O2—C11.232 (2)C7—H70.9300
O3—H30.8200C7—C81.352 (2)
O3—C61.4755 (16)C8—H80.9300
N1—C71.380 (2)C9—C101.486 (2)
N1—C91.3259 (18)C10—H10A0.9600
N2—C81.376 (2)C10—H10B0.9600
N2—C91.3543 (19)C10—H10C0.9600
N2—C111.4405 (17)C11—C121.385 (2)
C1—C21.5048 (18)C11—C131.384 (2)
C2—C31.3909 (17)C12—H120.9300
C2—C41.3978 (19)C12—C13ii1.389 (2)
C3—H3A0.9300C13—H130.9300
O1—Co1—O1i125.19 (8)O3—C6—H6B110.3
O1—Co1—N1i98.94 (5)O3—C6—H6A110.3
O1—Co1—N1115.55 (5)C5—C6—H6B110.3
O1i—Co1—N1i115.55 (5)C5—C6—H6A110.3
O1i—Co1—N198.94 (5)H6B—C6—H6A108.6
N1i—Co1—N1100.80 (7)N1—C7—H7125.3
C1—O1—Co1115.20 (10)C8—C7—N1109.34 (14)
C6—O3—H3109.5C8—C7—H7125.3
C7—N1—Co1128.31 (10)N2—C8—H8126.9
C9—N1—Co1124.88 (10)C7—C8—N2106.24 (14)
C9—N1—C7106.63 (12)C7—C8—H8126.9
C8—N2—C11124.97 (13)N1—C9—N2109.88 (13)
C9—N2—C8107.91 (12)N1—C9—C10125.35 (14)
C9—N2—C11127.12 (13)N2—C9—C10124.72 (14)
O1—C1—C2116.36 (13)C9—C10—H10A109.5
O2—C1—O1122.89 (14)C9—C10—H10B109.5
O2—C1—C2120.75 (14)C9—C10—H10C109.5
C3—C2—C1118.84 (13)H10A—C10—H10B109.5
C3—C2—C4119.60 (13)H10A—C10—H10C109.5
C4—C2—C1121.54 (13)H10B—C10—H10C109.5
C2iii—C3—C2120.30 (18)C12—C11—N2118.84 (13)
C2—C3—H3A119.8C13—C11—N2119.69 (14)
C2iii—C3—H3A119.8C13—C11—C12121.44 (13)
C2—C4—H4119.6C11—C12—H12120.3
C5—C4—C2120.88 (13)C11—C12—C13ii119.32 (14)
C5—C4—H4119.6C13ii—C12—H12120.3
C4iii—C5—C4118.73 (17)C11—C13—C12ii119.25 (14)
C4—C5—C6120.63 (9)C11—C13—H13120.4
C4iii—C5—C6120.63 (9)C12ii—C13—H13120.4
O3—C6—C5106.88 (12)
Co1—O1—C1—O26.3 (2)C4iii—C5—C6—O3124.50 (14)
Co1—O1—C1—C2173.17 (10)C4—C5—C6—O355.50 (14)
Co1—N1—C7—C8175.30 (13)C7—N1—C9—N20.40 (19)
Co1—N1—C9—N2175.15 (10)C7—N1—C9—C10177.1 (2)
Co1—N1—C9—C107.3 (3)C8—N2—C9—N10.6 (2)
O1—C1—C2—C3179.24 (12)C8—N2—C9—C10176.9 (2)
O1—C1—C2—C42.0 (2)C8—N2—C11—C1253.7 (2)
O2—C1—C2—C31.3 (2)C8—N2—C11—C13124.20 (19)
O2—C1—C2—C4177.44 (16)C9—N1—C7—C80.1 (2)
N1—C7—C8—N20.3 (2)C9—N2—C8—C70.5 (2)
N2—C11—C12—C13ii178.22 (15)C9—N2—C11—C12126.24 (18)
N2—C11—C13—C12ii178.21 (15)C9—N2—C11—C1355.8 (2)
C1—C2—C3—C2iii178.80 (14)C11—N2—C8—C7179.48 (15)
C1—C2—C4—C5178.79 (12)C11—N2—C9—N1179.42 (14)
C2—C4—C5—C4iii0.02 (10)C11—N2—C9—C103.1 (3)
C2—C4—C5—C6179.98 (10)C12—C11—C13—C12ii0.3 (3)
C3—C2—C4—C50.05 (19)C13—C11—C12—C13ii0.3 (3)
C4—C2—C3—C2iii0.02 (10)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x+3/2, y, z+1.
Poly[tris[µ2-1,4-bis(1H-imidazol-1-yl)benzene-κ2N3:N3']bis[µ3-5-(hydroxymethyl)isophthalato-κ2O1:O3:O5]dicobalt(II)] (2) top
Crystal data top
[Co2(C9H6O5)2(C12H10N4)3]F(000) = 1168
Mr = 1136.86Dx = 1.528 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.0331 (4) ÅCell parameters from 3691 reflections
b = 17.6045 (11) Åθ = 2.6–27.8°
c = 17.6523 (9) ŵ = 0.75 mm1
β = 98.077 (4)°T = 295 K
V = 2471.6 (2) Å3Block, clear light colourless
Z = 20.3 × 0.3 × 0.3 mm
Data collection top
Rigaku Oxford Diffraction four-circle
diffractometer
5127 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source3727 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 16.2083 pixels mm-1θmax = 28.5°, θmin = 2.3°
ω scansh = 107
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2015)
k = 2314
Tmin = 0.691, Tmax = 1.000l = 2321
11072 measured reflections
Refinement top
Refinement on F23 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.097 w = 1/[σ2(Fo2) + (0.0389P)2 + 0.444P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
5127 reflectionsΔρmax = 0.34 e Å3
353 parametersΔρmin = 0.34 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.77941 (3)0.74899 (2)0.75481 (2)0.01846 (10)
O40.06834 (18)0.76592 (10)0.35833 (9)0.0280 (4)
O50.00473 (18)0.79399 (11)0.70503 (9)0.0318 (4)
H50.0611630.8074270.7423620.048*
O30.15764 (19)0.69704 (11)0.34424 (9)0.0345 (5)
O10.6208 (2)0.76690 (11)0.65661 (9)0.0388 (5)
O20.67104 (19)0.74757 (10)0.53708 (9)0.0321 (4)
N30.5871 (2)0.69188 (12)0.80706 (11)0.0276 (5)
N10.7021 (2)0.85640 (12)0.79070 (11)0.0275 (5)
N20.5951 (2)0.93655 (12)0.86666 (11)0.0301 (5)
N50.8597 (2)0.64134 (13)0.72094 (11)0.0303 (5)
N40.4924 (2)0.60671 (13)0.88200 (12)0.0311 (5)
N60.9377 (3)0.55818 (12)0.64039 (12)0.0323 (5)
C80.0755 (3)0.73935 (14)0.38136 (12)0.0207 (5)
C70.2895 (3)0.80249 (14)0.60943 (12)0.0224 (5)
H70.3365470.8157610.6588250.027*
C60.1179 (3)0.81217 (14)0.58683 (12)0.0213 (5)
C20.3917 (3)0.77319 (14)0.55905 (12)0.0210 (5)
C40.1507 (3)0.76232 (13)0.46154 (12)0.0197 (5)
C50.0499 (3)0.79172 (14)0.51309 (12)0.0230 (5)
H5A0.0649010.7976540.4976020.028*
C30.3220 (3)0.75341 (13)0.48505 (12)0.0200 (5)
H30.3902830.7341500.4512120.024*
C180.6214 (3)0.65161 (16)0.86930 (14)0.0321 (6)
H180.7236220.6536660.9013480.039*
C10.5782 (3)0.76154 (14)0.58532 (13)0.0222 (5)
C90.0084 (3)0.84402 (15)0.64257 (12)0.0276 (6)
H9A0.0550870.8920550.6623780.033*
H9B0.1031320.8538140.6155150.033*
C240.8896 (3)0.62984 (15)0.65083 (14)0.0296 (6)
H240.8786810.6668840.6129030.036*
C120.6777 (3)0.87091 (15)0.86120 (14)0.0314 (6)
H120.7135350.8394120.9025860.038*
C130.5463 (3)0.96915 (15)0.93411 (13)0.0282 (6)
C250.9716 (3)0.52739 (15)0.56917 (14)0.0300 (6)
C150.5490 (3)0.92528 (15)0.99926 (14)0.0338 (6)
H150.5815860.8746190.9986280.041*
C271.0491 (3)0.57265 (16)0.52123 (15)0.0371 (7)
H271.0820070.6217090.5360530.044*
C190.4951 (3)0.55267 (15)0.94203 (15)0.0334 (6)
C260.9221 (3)0.45481 (15)0.54903 (15)0.0372 (7)
H260.8701540.4246240.5820480.045*
C160.4246 (3)0.67273 (16)0.77809 (15)0.0376 (7)
H160.3647600.6925400.7335370.045*
C170.3650 (3)0.62138 (17)0.82342 (16)0.0423 (7)
H170.2582140.5998570.8165730.051*
C100.6297 (4)0.91499 (17)0.74806 (16)0.0464 (8)
H100.6268160.9200090.6954490.056*
C230.9395 (4)0.52144 (18)0.70851 (16)0.0488 (8)
H230.9676950.4709410.7191400.059*
C140.4965 (3)1.04378 (15)0.93477 (14)0.0339 (6)
H140.4933611.0733380.8909310.041*
C220.8918 (4)0.57350 (18)0.75732 (16)0.0464 (8)
H220.8821980.5644000.8084200.056*
C110.5626 (4)0.96484 (18)0.79337 (15)0.0523 (9)
H110.5056771.0094880.7780940.063*
C200.3556 (4)0.54086 (19)0.97643 (18)0.0534 (9)
H200.2575380.5680310.9607930.064*
C210.6386 (4)0.51194 (19)0.96518 (18)0.0553 (9)
H210.7333350.5198680.9413550.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01510 (16)0.0282 (2)0.01141 (16)0.00229 (13)0.00033 (11)0.00315 (13)
O40.0202 (8)0.0459 (12)0.0156 (8)0.0054 (8)0.0058 (6)0.0035 (8)
O50.0227 (8)0.0586 (13)0.0138 (8)0.0056 (9)0.0013 (6)0.0030 (8)
O30.0307 (9)0.0510 (13)0.0198 (9)0.0108 (9)0.0035 (7)0.0105 (9)
O10.0267 (9)0.0664 (15)0.0198 (9)0.0133 (9)0.0091 (7)0.0087 (9)
O20.0185 (8)0.0516 (13)0.0264 (9)0.0025 (8)0.0041 (7)0.0023 (9)
N30.0252 (10)0.0333 (13)0.0248 (11)0.0023 (10)0.0054 (8)0.0008 (10)
N10.0299 (10)0.0295 (13)0.0236 (11)0.0050 (10)0.0053 (8)0.0050 (10)
N20.0381 (12)0.0280 (13)0.0254 (11)0.0067 (10)0.0091 (9)0.0024 (10)
N50.0354 (11)0.0337 (14)0.0224 (11)0.0070 (10)0.0061 (9)0.0048 (10)
N40.0304 (11)0.0325 (14)0.0321 (12)0.0047 (10)0.0109 (9)0.0002 (10)
N60.0432 (12)0.0278 (13)0.0277 (12)0.0086 (11)0.0108 (9)0.0013 (10)
C80.0190 (11)0.0293 (15)0.0128 (11)0.0040 (10)0.0011 (9)0.0001 (10)
C70.0243 (11)0.0307 (15)0.0108 (11)0.0033 (11)0.0019 (9)0.0019 (10)
C60.0210 (11)0.0282 (14)0.0150 (11)0.0015 (10)0.0042 (9)0.0013 (10)
C20.0160 (10)0.0284 (14)0.0171 (11)0.0004 (10)0.0024 (9)0.0011 (10)
C40.0196 (11)0.0276 (14)0.0111 (10)0.0023 (10)0.0014 (9)0.0017 (10)
C50.0157 (10)0.0349 (15)0.0178 (12)0.0009 (11)0.0000 (9)0.0037 (11)
C30.0178 (10)0.0270 (14)0.0152 (11)0.0025 (10)0.0025 (8)0.0006 (10)
C180.0283 (13)0.0406 (17)0.0279 (14)0.0084 (12)0.0057 (10)0.0014 (13)
C10.0176 (11)0.0265 (15)0.0211 (12)0.0007 (10)0.0023 (9)0.0033 (10)
C90.0272 (12)0.0391 (17)0.0169 (12)0.0039 (12)0.0040 (9)0.0009 (11)
C240.0381 (14)0.0245 (15)0.0266 (14)0.0058 (12)0.0058 (11)0.0015 (11)
C120.0373 (14)0.0329 (16)0.0232 (13)0.0113 (13)0.0012 (11)0.0058 (12)
C130.0343 (13)0.0274 (15)0.0241 (13)0.0055 (12)0.0082 (10)0.0046 (11)
C250.0376 (14)0.0254 (14)0.0287 (14)0.0083 (12)0.0111 (11)0.0025 (12)
C150.0496 (16)0.0214 (14)0.0318 (15)0.0091 (13)0.0107 (12)0.0015 (12)
C270.0499 (16)0.0213 (14)0.0436 (17)0.0006 (13)0.0192 (13)0.0084 (13)
C190.0371 (14)0.0307 (16)0.0350 (15)0.0054 (13)0.0142 (11)0.0008 (12)
C260.0515 (16)0.0269 (16)0.0382 (16)0.0018 (14)0.0242 (13)0.0003 (13)
C160.0292 (13)0.0438 (19)0.0384 (16)0.0028 (13)0.0002 (11)0.0054 (14)
C170.0263 (13)0.0446 (19)0.0546 (19)0.0094 (13)0.0007 (13)0.0032 (15)
C100.076 (2)0.0399 (19)0.0275 (15)0.0160 (16)0.0213 (14)0.0060 (14)
C230.079 (2)0.0323 (18)0.0396 (17)0.0203 (16)0.0245 (15)0.0105 (14)
C140.0483 (15)0.0277 (15)0.0272 (14)0.0071 (13)0.0104 (11)0.0025 (12)
C220.069 (2)0.045 (2)0.0275 (15)0.0161 (17)0.0172 (14)0.0067 (14)
C110.090 (2)0.0389 (19)0.0306 (16)0.0296 (18)0.0189 (15)0.0082 (14)
C200.0372 (15)0.059 (2)0.067 (2)0.0041 (15)0.0199 (15)0.0236 (18)
C210.0393 (16)0.064 (2)0.069 (2)0.0029 (16)0.0290 (15)0.0251 (18)
Geometric parameters (Å, º) top
Co1—O4i2.0678 (14)C2—C11.519 (3)
Co1—O5ii2.1988 (16)C4—C51.400 (3)
Co1—O12.0267 (16)C4—C31.389 (3)
Co1—N32.1562 (19)C5—H5A0.9300
Co1—N12.115 (2)C3—H30.9300
Co1—N52.115 (2)C18—H180.9300
O4—C81.260 (3)C9—H9A0.9700
O5—H50.8200C9—H9B0.9700
O5—C91.427 (3)C24—H240.9300
O3—C81.241 (3)C12—H120.9300
O1—C11.260 (3)C13—C151.383 (3)
O2—C11.233 (3)C13—C141.374 (3)
N3—C181.304 (3)C25—C271.373 (3)
N3—C161.375 (3)C25—C261.370 (3)
N1—C121.312 (3)C15—H150.9300
N1—C101.359 (3)C15—C14iii1.380 (3)
N2—C121.343 (3)C27—H270.9300
N2—C131.425 (3)C27—C26iv1.381 (3)
N2—C111.377 (3)C19—C201.363 (4)
N5—C241.309 (3)C19—C211.370 (4)
N5—C221.363 (3)C26—H260.9300
N4—C181.347 (3)C16—H160.9300
N4—C191.422 (3)C16—C171.339 (4)
N4—C171.373 (3)C17—H170.9300
N6—C241.340 (3)C10—H100.9300
N6—C251.430 (3)C10—C111.350 (4)
N6—C231.364 (3)C23—H230.9300
C8—C41.514 (3)C23—C221.350 (4)
C7—H70.9300C14—H140.9300
C7—C61.391 (3)C22—H220.9300
C7—C21.392 (3)C11—H110.9300
C6—C51.387 (3)C20—H200.9300
C6—C91.516 (3)C20—C21v1.384 (4)
C2—C31.391 (3)C21—H210.9300
O4i—Co1—O5ii89.84 (6)N4—C18—H18123.8
O4i—Co1—N386.17 (7)O1—C1—C2114.4 (2)
O4i—Co1—N190.62 (7)O2—C1—O1126.8 (2)
O4i—Co1—N588.28 (7)O2—C1—C2118.8 (2)
O1—Co1—O4i176.71 (7)O5—C9—C6112.7 (2)
O1—Co1—O5ii92.20 (7)O5—C9—H9A109.1
O1—Co1—N392.08 (8)O5—C9—H9B109.1
O1—Co1—N186.64 (7)C6—C9—H9A109.1
O1—Co1—N594.46 (7)C6—C9—H9B109.1
N3—Co1—O5ii172.60 (7)H9A—C9—H9B107.8
N1—Co1—O5ii94.52 (8)N5—C24—N6111.7 (2)
N1—Co1—N391.75 (8)N5—C24—H24124.1
N1—Co1—N5178.90 (8)N6—C24—H24124.1
N5—Co1—O5ii85.46 (8)N1—C12—N2112.1 (2)
N5—Co1—N388.20 (8)N1—C12—H12123.9
C8—O4—Co1vi129.77 (15)N2—C12—H12123.9
Co1vii—O5—H5103.8C15—C13—N2119.7 (2)
C9—O5—Co1vii132.81 (13)C14—C13—N2120.4 (2)
C9—O5—H5109.5C14—C13—C15119.8 (2)
C1—O1—Co1153.14 (16)C27—C25—N6118.7 (2)
C18—N3—Co1122.30 (15)C26—C25—N6119.8 (2)
C18—N3—C16104.9 (2)C26—C25—C27121.4 (2)
C16—N3—Co1130.92 (17)C13—C15—H15119.8
C12—N1—Co1123.20 (18)C14iii—C15—C13120.4 (2)
C12—N1—C10105.6 (2)C14iii—C15—H15119.8
C10—N1—Co1129.33 (17)C25—C27—H27120.1
C12—N2—C13127.1 (2)C25—C27—C26iv119.9 (2)
C12—N2—C11105.9 (2)C26iv—C27—H27120.1
C11—N2—C13127.0 (2)C20—C19—N4120.4 (2)
C24—N5—Co1120.63 (18)C20—C19—C21119.8 (3)
C24—N5—C22105.2 (2)C21—C19—N4119.7 (2)
C22—N5—Co1134.16 (17)C25—C26—C27iv118.7 (2)
C18—N4—C19125.8 (2)C25—C26—H26120.6
C18—N4—C17105.9 (2)C27iv—C26—H26120.6
C17—N4—C19128.2 (2)N3—C16—H16125.0
C24—N6—C25124.9 (2)C17—C16—N3110.1 (2)
C24—N6—C23107.0 (2)C17—C16—H16125.0
C23—N6—C25128.0 (2)N4—C17—H17126.7
O4—C8—C4115.5 (2)C16—C17—N4106.6 (2)
O3—C8—O4125.7 (2)C16—C17—H17126.7
O3—C8—C4118.81 (19)N1—C10—H10125.0
C6—C7—H7119.6C11—C10—N1109.9 (2)
C6—C7—C2120.8 (2)C11—C10—H10125.0
C2—C7—H7119.6N6—C23—H23127.1
C7—C6—C9120.08 (19)C22—C23—N6105.8 (3)
C5—C6—C7118.8 (2)C22—C23—H23127.1
C5—C6—C9121.13 (19)C13—C14—C15iii119.8 (2)
C7—C2—C1120.02 (19)C13—C14—H14120.1
C3—C2—C7119.79 (19)C15iii—C14—H14120.1
C3—C2—C1120.2 (2)N5—C22—H22124.9
C5—C4—C8121.02 (19)C23—C22—N5110.2 (2)
C3—C4—C8119.8 (2)C23—C22—H22124.9
C3—C4—C5119.14 (19)N2—C11—H11126.8
C6—C5—C4121.23 (19)C10—C11—N2106.4 (3)
C6—C5—H5A119.4C10—C11—H11126.8
C4—C5—H5A119.4C19—C20—H20120.3
C2—C3—H3119.9C19—C20—C21v119.4 (3)
C4—C3—C2120.2 (2)C21v—C20—H20120.3
C4—C3—H3119.9C19—C21—C20v120.8 (3)
N3—C18—N4112.5 (2)C19—C21—H21119.6
N3—C18—H18123.8C20v—C21—H21119.6
Symmetry codes: (i) x+1, y+3/2, z+1/2; (ii) x+1, y, z; (iii) x+1, y+2, z+2; (iv) x+2, y+1, z+1; (v) x+1, y+1, z+2; (vi) x1, y+3/2, z1/2; (vii) x1, y, z.
 

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