Download citation
Download citation
link to html
The title compound, [Gd(C4H9NO)4(H2O)3][Fe(CN)6]·2H2O, is a bimetallic complex containing two isolated metal complexes. The Fe atom is bonded to six cyano ligands forming an almost ideal octa­hedron. One of the cyano groups is also connected through a hydrogen bond to a water mol­ecule bonded to the Ga atom. Aside from three water mol­ecules, gadolinium is also coordinated by four dimethyl­acetamide mol­ecules, two of which show various degrees of structural disorder. The asymmetric unit also includes two solvent water mol­ecules, which take part in hydrogen bonding, forming an extended network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011950/hg2026sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011950/hg2026Isup2.hkl
Contains datablock I

CCDC reference: 608347

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in main residue
  • R factor = 0.028
  • wR factor = 0.070
  • Data-to-parameter ratio = 35.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.89 Ratio PLAT301_ALERT_3_B Main Residue Disorder ......................... 27.00 Perc.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.36 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Gd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N40 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C40 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N40A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C40A PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C32
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 12 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 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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: APEX2 (Bruker–Nonius, 2004); cell refinement: SAINT-Plus; data reduction: SAINT-Plus (Bruker–Nonius, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XSHELL (Bruker, 2000); software used to prepare material for publication: enCIFer (Version 1.1; Allen et al., 2004) and WinGX (Farrugia, 1999)'.

Triaquatetrakis(dimethylacetamide-κO)gadolinium(III) hexacyanoferrate(III) dihydrate top
Crystal data top
[Gd(C4H9NO)4(H2O)3][Fe(CN)6]·2H2OF(000) = 3280
Mr = 807.77Dx = 1.556 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 8587 reflections
a = 16.0883 (3) Åθ = 4.6–68.7°
b = 19.2620 (4) ŵ = 2.39 mm1
c = 22.2566 (4) ÅT = 100 K
V = 6897.2 (2) Å3Block, yellow
Z = 80.25 × 0.15 × 0.10 mm
Data collection top
Bruker X8 APEX-II
diffractometer
14850 independent reflections
Radiation source: fine-focus sealed tube11939 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 83.33 pixels mm-1θmax = 35.4°, θmin = 1.9°
φ and ω scansh = 2525
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 3030
Tmin = 0.61, Tmax = 0.79l = 3436
147578 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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.28 w = 1/[σ2(Fo2) + (0.0232P)2 + 1.8917P]
where P = (Fo2 + 2Fc2)/3
14850 reflections(Δ/σ)max = 0.003
423 parametersΔρmax = 2.21 e Å3
15 restraintsΔρmin = 0.93 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*/UeqOcc. (<1)
Fe20.208971 (13)0.311700 (11)0.401257 (9)0.01688 (4)
C10.12596 (10)0.26303 (9)0.35316 (8)0.0235 (3)
C20.12083 (10)0.36744 (9)0.43716 (7)0.0236 (3)
C30.20538 (10)0.24575 (9)0.46772 (8)0.0244 (3)
C40.28539 (10)0.36600 (8)0.44935 (7)0.0219 (3)
C50.21815 (11)0.37751 (8)0.33595 (7)0.0229 (3)
C60.30006 (10)0.26089 (8)0.36218 (7)0.0215 (3)
N10.07604 (10)0.23791 (9)0.32300 (7)0.0329 (3)
N20.07020 (11)0.40236 (9)0.45783 (8)0.0349 (3)
N30.20622 (11)0.20830 (9)0.50825 (8)0.0353 (4)
N40.32747 (10)0.39966 (9)0.47924 (7)0.0321 (3)
N50.22562 (12)0.41493 (8)0.29594 (7)0.0348 (4)
N60.35374 (10)0.23447 (8)0.33652 (7)0.0302 (3)
Gd10.372106 (5)0.074475 (4)0.174648 (3)0.01797 (2)
O10.35170 (9)0.01903 (7)0.07888 (5)0.0290 (3)
H1A0.3489 (13)0.0474 (9)0.0429 (6)0.035*
H1B0.3141 (11)0.0199 (7)0.0740 (8)0.035*
O20.28536 (11)0.02567 (7)0.18610 (6)0.0370 (3)
H2A0.2773 (15)0.0493 (9)0.2241 (4)0.044*
H2B0.2709 (16)0.0572 (8)0.1538 (6)0.044*
O30.44073 (8)0.16670 (7)0.22916 (6)0.0322 (3)
H3A0.4234 (12)0.1885 (9)0.2663 (5)0.039*
H3B0.4863 (10)0.1928 (9)0.2120 (8)0.039*
O100.47628 (9)0.00122 (8)0.19967 (7)0.0374 (3)
N100.53399 (10)0.07714 (9)0.25999 (8)0.0348 (4)
C100.51860 (11)0.05295 (10)0.20616 (8)0.0274 (3)
C110.55375 (17)0.08887 (13)0.15250 (10)0.0474 (5)
H11A0.52690.07190.11690.071*
H11B0.54460.13800.15600.071*
H11C0.61230.07990.15010.071*
C120.4989 (2)0.04156 (19)0.31243 (11)0.0652 (8)
H12A0.48270.00460.30130.098*
H12B0.54000.03940.34370.098*
H12C0.45130.06670.32660.098*
C130.58444 (15)0.13872 (12)0.27198 (12)0.0493 (6)
H13A0.54910.17610.28480.074*
H13B0.62400.12850.30300.074*
H13C0.61330.15200.23600.074*
O200.45277 (9)0.13228 (7)0.10736 (5)0.0323 (3)
C200.47564 (12)0.15377 (12)0.05680 (9)0.0262 (5)0.863 (5)
N200.45662 (12)0.21685 (10)0.03935 (8)0.0310 (5)0.863 (5)
N20A0.4925 (7)0.1772 (6)0.0212 (5)0.025 (3)*0.137 (5)
C20A0.4492 (8)0.1856 (7)0.0696 (6)0.021 (3)*0.137 (5)
C210.52479 (13)0.10784 (13)0.01430 (10)0.0417 (6)0.863 (5)
H21A0.53370.06330.03260.063*0.863 (5)
H21B0.57740.12910.00580.063*0.863 (5)
H21C0.49430.10200.02240.063*0.863 (5)
C23A0.52479 (13)0.10784 (13)0.01430 (10)0.042*0.137 (5)
H23D0.50970.08050.04870.063*0.137 (5)
H23E0.58420.10970.01100.063*0.137 (5)
H23F0.50190.08720.02130.063*0.137 (5)
C220.47850 (19)0.24163 (15)0.02123 (10)0.0584 (9)0.863 (5)
H22A0.53790.24190.02560.088*0.863 (5)
H22B0.45740.28780.02680.088*0.863 (5)
H22C0.45450.21130.05080.088*0.863 (5)
C22A0.47850 (19)0.24163 (15)0.02123 (10)0.058*0.137 (5)
H22D0.42210.25740.01750.088*0.137 (5)
H22E0.48910.22840.06210.088*0.137 (5)
H22F0.51570.27830.00990.088*0.137 (5)
C230.40672 (15)0.26048 (12)0.07840 (11)0.0439 (6)0.863 (5)
H23A0.35080.26250.06340.066*0.863 (5)
H23B0.42990.30640.07940.066*0.863 (5)
H23C0.40650.24140.11820.066*0.863 (5)
C21A0.40672 (15)0.26048 (12)0.07840 (11)0.044*0.137 (5)
H21D0.44880.29430.08730.066*0.137 (5)
H21E0.36780.25840.11100.066*0.137 (5)
H21F0.37820.27340.04220.066*0.137 (5)
O300.32424 (9)0.07773 (7)0.27171 (6)0.0314 (3)
N300.27527 (19)0.07357 (15)0.36485 (14)0.0386 (8)*0.616 (5)
C300.2612 (2)0.07658 (15)0.30634 (15)0.0267 (6)*0.616 (5)
N30A0.2143 (4)0.0776 (3)0.3300 (2)0.0465 (15)*0.384 (5)
C30A0.2922 (3)0.0737 (2)0.3227 (2)0.0242 (10)*0.384 (5)
C310.17085 (19)0.08003 (14)0.28123 (14)0.0574 (11)*0.616 (5)
H31A0.13450.05370.30680.086*0.616 (5)
H31B0.16970.06100.24140.086*0.616 (5)
H31C0.15270.12750.28010.086*0.616 (5)
C33A0.17085 (19)0.08003 (14)0.28123 (14)0.057*0.384 (5)
H33D0.17850.12430.26220.086*0.384 (5)
H33E0.11310.07380.29080.086*0.384 (5)
H33F0.18860.04380.25450.086*0.384 (5)
C320.2112 (4)0.0669 (3)0.4096 (3)0.0688 (15)*0.616 (5)
H32A0.15770.06910.39060.103*0.616 (5)
H32B0.21610.10390.43820.103*0.616 (5)
H32C0.21700.02310.42980.103*0.616 (5)
C32A0.1756 (6)0.0756 (5)0.3922 (4)0.069*0.384 (5)
H32D0.16570.02830.40360.103*0.384 (5)
H32E0.12380.10050.39170.103*0.384 (5)
H32F0.21270.09690.42050.103*0.384 (5)
C330.3549 (2)0.07107 (17)0.38548 (17)0.0696 (14)*0.616 (5)
H33A0.36880.02410.39570.104*0.616 (5)
H33B0.35990.09990.42050.104*0.616 (5)
H33C0.39200.08750.35480.104*0.616 (5)
C31A0.3549 (2)0.07107 (17)0.38548 (17)0.070*0.384 (5)
H31D0.41180.07760.37380.104*0.384 (5)
H31E0.34890.02690.40490.104*0.384 (5)
H31F0.33880.10730.41270.104*0.384 (5)
O400.26367 (9)0.14411 (7)0.15078 (7)0.0357 (3)
N400.17207 (13)0.22774 (11)0.16812 (8)0.0318 (5)0.847 (5)
C400.19217 (14)0.16846 (12)0.14340 (10)0.0298 (5)0.847 (5)
N40A0.1368 (6)0.1888 (6)0.1485 (5)0.029 (3)*0.153 (5)
C40A0.2139 (7)0.1955 (6)0.1652 (5)0.019 (2)*0.153 (5)
C410.1284 (2)0.12905 (17)0.10645 (16)0.0741 (12)0.847 (5)
H41A0.15120.08520.09430.111*0.847 (5)
H41B0.11410.15570.07150.111*0.847 (5)
H41C0.07940.12130.13020.111*0.847 (5)
C43A0.1284 (2)0.12905 (17)0.10645 (16)0.074*0.153 (5)
H43D0.12810.14570.06580.111*0.153 (5)
H43E0.07730.10500.11450.111*0.153 (5)
H43F0.17430.09790.11190.111*0.153 (5)
C420.08994 (19)0.26042 (18)0.16108 (13)0.0659 (11)0.847 (5)
H42A0.09350.29730.13210.099*0.847 (5)
H42B0.07210.27890.19900.099*0.847 (5)
H42C0.05060.22640.14750.099*0.847 (5)
C42A0.08994 (19)0.26042 (18)0.16108 (13)0.066*0.153 (5)
H42D0.11760.28480.19300.099*0.153 (5)
H42E0.03350.25120.17250.099*0.153 (5)
H42F0.09060.28840.12540.099*0.153 (5)
C430.23525 (17)0.26515 (13)0.20157 (11)0.0506 (7)0.847 (5)
H43A0.28520.23790.20310.076*0.847 (5)
H43B0.21580.27370.24170.076*0.847 (5)
H43C0.24660.30860.18200.076*0.847 (5)
C41A0.23525 (17)0.26515 (13)0.20157 (11)0.051*0.153 (5)
H41D0.23710.30370.17420.076*0.153 (5)
H41E0.28830.26020.22090.076*0.153 (5)
H41F0.19320.27330.23140.076*0.153 (5)
O980.09462 (10)0.46485 (9)0.46164 (8)0.0449 (4)
H98A0.0993 (13)0.5038 (9)0.4889 (10)0.054*
H98B0.0376 (5)0.4489 (12)0.4607 (11)0.054*
O990.24239 (9)0.09196 (7)0.07917 (6)0.0330 (3)
H99A0.2613 (11)0.1328 (7)0.0579 (8)0.040*
H99B0.1902 (8)0.0764 (9)0.0623 (9)0.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe20.01826 (9)0.01633 (9)0.01604 (9)0.00011 (7)0.00166 (7)0.00056 (7)
C10.0230 (7)0.0251 (8)0.0226 (7)0.0014 (6)0.0006 (6)0.0001 (6)
C20.0253 (7)0.0255 (7)0.0201 (7)0.0002 (6)0.0013 (6)0.0021 (6)
C30.0241 (7)0.0235 (7)0.0257 (7)0.0019 (6)0.0020 (6)0.0023 (6)
C40.0224 (7)0.0236 (7)0.0196 (6)0.0014 (6)0.0003 (5)0.0007 (5)
C50.0287 (8)0.0195 (7)0.0206 (7)0.0030 (6)0.0009 (6)0.0017 (5)
C60.0240 (7)0.0186 (7)0.0220 (7)0.0011 (5)0.0039 (6)0.0003 (5)
N10.0290 (7)0.0361 (9)0.0336 (8)0.0074 (6)0.0052 (6)0.0030 (6)
N20.0337 (8)0.0373 (9)0.0338 (8)0.0086 (7)0.0032 (7)0.0014 (7)
N30.0382 (8)0.0340 (8)0.0336 (8)0.0052 (7)0.0061 (7)0.0118 (7)
N40.0328 (8)0.0340 (8)0.0296 (7)0.0025 (6)0.0056 (6)0.0068 (6)
N50.0520 (10)0.0267 (8)0.0257 (7)0.0060 (7)0.0006 (7)0.0049 (6)
N60.0297 (7)0.0271 (8)0.0337 (8)0.0027 (6)0.0021 (6)0.0025 (6)
Gd10.02136 (4)0.01686 (4)0.01568 (4)0.00018 (2)0.00109 (2)0.00168 (2)
O10.0434 (7)0.0260 (6)0.0175 (5)0.0077 (5)0.0020 (5)0.0018 (4)
O20.0633 (10)0.0293 (7)0.0185 (5)0.0208 (7)0.0000 (6)0.0019 (5)
O30.0354 (7)0.0337 (7)0.0277 (6)0.0146 (5)0.0090 (5)0.0078 (5)
O100.0375 (7)0.0386 (8)0.0362 (7)0.0164 (6)0.0024 (6)0.0065 (6)
N100.0316 (8)0.0407 (9)0.0320 (8)0.0063 (7)0.0033 (7)0.0097 (7)
C100.0233 (7)0.0292 (8)0.0298 (8)0.0006 (6)0.0009 (6)0.0006 (7)
C110.0603 (15)0.0503 (13)0.0315 (10)0.0112 (11)0.0041 (10)0.0097 (9)
C120.0737 (19)0.096 (2)0.0261 (10)0.0233 (18)0.0084 (12)0.0005 (13)
C130.0471 (12)0.0414 (12)0.0593 (15)0.0113 (10)0.0009 (11)0.0238 (11)
O200.0405 (7)0.0345 (7)0.0219 (6)0.0124 (6)0.0036 (5)0.0045 (5)
C200.0240 (9)0.0342 (11)0.0205 (9)0.0105 (8)0.0012 (7)0.0014 (7)
N200.0338 (9)0.0360 (10)0.0232 (8)0.0096 (8)0.0047 (7)0.0069 (7)
C210.0313 (11)0.0531 (15)0.0406 (13)0.0029 (10)0.0037 (10)0.0131 (11)
C220.079 (2)0.0699 (19)0.0259 (11)0.0341 (17)0.0137 (13)0.0263 (12)
C230.0439 (14)0.0381 (13)0.0497 (15)0.0012 (10)0.0004 (12)0.0015 (11)
O300.0386 (7)0.0324 (7)0.0231 (6)0.0088 (5)0.0106 (5)0.0039 (5)
O400.0360 (7)0.0323 (7)0.0387 (7)0.0121 (6)0.0044 (6)0.0013 (6)
N400.0311 (10)0.0342 (11)0.0301 (9)0.0085 (8)0.0038 (7)0.0024 (7)
C400.0328 (11)0.0288 (11)0.0277 (10)0.0018 (8)0.0065 (8)0.0014 (8)
C410.079 (2)0.057 (2)0.086 (3)0.0052 (17)0.051 (2)0.0223 (19)
C420.0552 (18)0.090 (3)0.0529 (17)0.0501 (19)0.0023 (15)0.0004 (17)
C430.0562 (17)0.0445 (15)0.0510 (16)0.0076 (13)0.0081 (14)0.0181 (13)
O980.0320 (7)0.0485 (9)0.0541 (10)0.0056 (7)0.0052 (7)0.0123 (8)
O990.0381 (7)0.0303 (6)0.0306 (6)0.0032 (6)0.0039 (6)0.0094 (5)
Geometric parameters (Å, º) top
Fe2—C51.9342 (16)C21—H21C0.9600
Fe2—C41.9369 (16)C22—H22A0.9600
Fe2—C21.9499 (17)C22—H22B0.9600
Fe2—C31.9506 (17)C22—H22C0.9600
Fe2—C11.9514 (16)C23—H23A0.9600
Fe2—C61.9652 (16)C23—H23B0.9600
C1—N11.153 (2)C23—H23C0.9600
C2—N21.152 (2)O30—C30A1.248 (5)
C3—N31.155 (2)O30—C301.274 (3)
C4—N41.149 (2)N30—C301.323 (5)
C5—N51.152 (2)N30—C331.361 (5)
C6—N61.154 (2)N30—C321.439 (6)
Gd1—O102.2606 (13)C30—C311.558 (5)
Gd1—O402.2639 (13)N30A—C30A1.266 (8)
Gd1—O202.2730 (12)N30A—C32A1.519 (11)
Gd1—O302.2942 (12)C31—H31A0.9600
Gd1—O22.3945 (13)C31—H31B0.9600
Gd1—O12.4065 (12)C31—H31C0.9600
Gd1—O32.4180 (12)C32—H32A0.9600
O1—H1A0.971 (13)C32—H32B0.9600
O1—H1B0.969 (13)C32—H32C0.9600
O2—H2A0.969 (13)C32A—H32D0.9600
O2—H2B0.969 (13)C32A—H32E0.9600
O3—H3A0.968 (13)C32A—H32F0.9600
O3—H3B0.969 (13)C33—H33A0.9600
O10—C101.254 (2)C33—H33B0.9600
N10—C101.309 (2)C33—H33C0.9600
N10—C131.462 (3)O40—C401.253 (3)
N10—C121.466 (3)O40—C40A1.314 (11)
C10—C111.492 (3)N40—C401.308 (3)
C11—H11A0.9600N40—C431.451 (3)
C11—H11B0.9600N40—C421.472 (3)
C11—H11C0.9600C40—C411.519 (3)
C12—H12A0.9600N40A—C40A1.301 (15)
C12—H12B0.9600C41—H41A0.9600
C12—H12C0.9600C41—H41B0.9600
C13—H13A0.9600C41—H41C0.9600
C13—H13B0.9600C42—H42A0.9600
C13—H13C0.9600C42—H42B0.9600
O20—C201.254 (2)C42—H42C0.9600
O20—C20A1.329 (12)C43—H43A0.9600
C20—N201.312 (3)C43—H43B0.9600
C20—C211.517 (3)C43—H43C0.9600
N20—C231.451 (3)O98—H98A0.968 (13)
N20—C221.473 (3)O98—H98B0.968 (13)
N20A—C20A1.293 (17)O99—H99A0.968 (13)
C21—H21A0.9600O99—H99B0.967 (13)
C21—H21B0.9600
C5—Fe2—C490.74 (7)C23—N20—C22119.5 (2)
C5—Fe2—C290.15 (7)N20A—C20A—O20114.1 (11)
C4—Fe2—C286.43 (7)C20—C21—H21A109.5
C5—Fe2—C3177.28 (7)C20—C21—H21B109.5
C4—Fe2—C387.21 (7)H21A—C21—H21B109.5
C2—Fe2—C391.51 (7)C20—C21—H21C109.5
C5—Fe2—C187.42 (7)H21A—C21—H21C109.5
C4—Fe2—C1175.55 (7)H21B—C21—H21C109.5
C2—Fe2—C189.52 (7)N20—C22—H22A109.5
C3—Fe2—C194.75 (7)N20—C22—H22B109.5
C5—Fe2—C686.38 (7)H22A—C22—H22B109.5
C4—Fe2—C692.30 (7)N20—C22—H22C109.5
C2—Fe2—C6176.29 (7)H22A—C22—H22C109.5
C3—Fe2—C691.91 (7)H22B—C22—H22C109.5
C1—Fe2—C691.62 (7)N20—C23—H23A109.5
N1—C1—Fe2175.95 (17)N20—C23—H23B109.5
N2—C2—Fe2177.70 (17)H23A—C23—H23B109.5
N3—C3—Fe2176.90 (16)N20—C23—H23C109.5
N4—C4—Fe2176.68 (15)H23A—C23—H23C109.5
N5—C5—Fe2177.35 (16)H23B—C23—H23C109.5
N6—C6—Fe2175.56 (15)C30A—O30—Gd1173.0 (2)
O10—Gd1—O40177.44 (6)C30—O30—Gd1146.75 (18)
O10—Gd1—O2092.57 (5)C30—N30—C33119.7 (3)
O40—Gd1—O2089.72 (5)C30—N30—C32124.2 (4)
O10—Gd1—O3091.95 (5)C33—N30—C32115.9 (4)
O40—Gd1—O3086.91 (5)O30—C30—N30117.4 (3)
O20—Gd1—O30143.00 (5)O30—C30—C31121.7 (3)
O10—Gd1—O284.43 (6)N30—C30—C31121.0 (3)
O40—Gd1—O293.05 (6)C30A—N30A—C32A121.4 (6)
O20—Gd1—O2142.89 (5)O30—C30A—N30A121.4 (5)
O30—Gd1—O274.11 (4)C30—C31—H31A109.5
O10—Gd1—O192.42 (5)C30—C31—H31B109.5
O40—Gd1—O187.13 (5)H31A—C31—H31B109.5
O20—Gd1—O173.25 (4)C30—C31—H31C109.5
O30—Gd1—O1143.16 (5)H31A—C31—H31C109.5
O2—Gd1—O169.96 (4)H31B—C31—H31C109.5
O10—Gd1—O389.80 (5)N30—C32—H32A109.5
O40—Gd1—O391.97 (5)N30—C32—H32B109.5
O20—Gd1—O373.14 (4)H32A—C32—H32B109.5
O30—Gd1—O370.17 (4)N30—C32—H32C109.5
O2—Gd1—O3143.57 (4)H32A—C32—H32C109.5
O1—Gd1—O3146.38 (4)H32B—C32—H32C109.5
Gd1—O1—H1A119.2 (12)N30A—C32A—H32D109.5
Gd1—O1—H1B121.8 (11)N30A—C32A—H32E109.5
H1A—O1—H1B108.3 (13)H32D—C32A—H32E109.5
Gd1—O2—H2A123.3 (12)N30A—C32A—H32F109.5
Gd1—O2—H2B124.4 (12)H32D—C32A—H32F109.5
H2A—O2—H2B108.8 (13)H32E—C32A—H32F109.5
Gd1—O3—H3A128.0 (11)N30—C33—H33A109.5
Gd1—O3—H3B122.0 (11)N30—C33—H33B109.5
H3A—O3—H3B109.3 (13)H33A—C33—H33B109.5
C10—O10—Gd1161.83 (14)N30—C33—H33C109.5
C10—N10—C13124.13 (19)H33A—C33—H33C109.5
C10—N10—C12119.29 (19)H33B—C33—H33C109.5
C13—N10—C12116.6 (2)C40—O40—Gd1163.74 (15)
O10—C10—N10120.29 (18)C40A—O40—Gd1149.2 (5)
O10—C10—C11119.96 (18)C40—N40—C43118.4 (2)
N10—C10—C11119.73 (18)C40—N40—C42123.4 (2)
C10—C11—H11A109.5C43—N40—C42118.1 (2)
C10—C11—H11B109.5O40—C40—N40119.9 (2)
H11A—C11—H11B109.5O40—C40—C41120.3 (2)
C10—C11—H11C109.5N40—C40—C41119.8 (2)
H11A—C11—H11C109.5N40A—C40A—O40115.8 (10)
H11B—C11—H11C109.5C40—C41—H41A109.5
N10—C12—H12A109.5C40—C41—H41B109.5
N10—C12—H12B109.5H41A—C41—H41B109.5
H12A—C12—H12B109.5C40—C41—H41C109.5
N10—C12—H12C109.5H41A—C41—H41C109.5
H12A—C12—H12C109.5H41B—C41—H41C109.5
H12B—C12—H12C109.5N40—C42—H42A109.5
N10—C13—H13A109.5N40—C42—H42B109.5
N10—C13—H13B109.5H42A—C42—H42B109.5
H13A—C13—H13B109.5N40—C42—H42C109.5
N10—C13—H13C109.5H42A—C42—H42C109.5
H13A—C13—H13C109.5H42B—C42—H42C109.5
H13B—C13—H13C109.5N40—C43—H43A109.5
C20—O20—Gd1156.97 (13)N40—C43—H43B109.5
C20A—O20—Gd1140.5 (6)H43A—C43—H43B109.5
O20—C20—N20120.2 (2)N40—C43—H43C109.5
O20—C20—C21121.3 (2)H43A—C43—H43C109.5
N20—C20—C21118.49 (19)H43B—C43—H43C109.5
C20—N20—C23119.21 (18)H98A—O98—H98B109.5 (13)
C20—N20—C22121.0 (2)H99A—O99—H99B109.6 (13)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1B···O990.97 (1)1.81 (1)2.7682 (19)170 (2)
O1—H1A···N4i0.97 (1)1.78 (1)2.743 (2)171 (2)
O2—H2A···N5ii0.97 (1)1.74 (1)2.705 (2)172 (2)
O2—H2B···O990.97 (1)1.85 (1)2.7878 (18)162 (2)
O3—H3A···N60.97 (1)2.12 (1)3.061 (2)165 (2)
O3—H3B···N1iii0.97 (1)1.86 (1)2.823 (2)177 (2)
O98—H98B···N20.97 (1)1.95 (1)2.913 (2)171 (2)
O98—H98A···N2iv0.97 (1)2.21 (2)3.148 (2)162 (2)
O99—H99B···O98v0.97 (1)1.81 (1)2.770 (2)171 (2)
O99—H99A···N3vi0.97 (1)1.90 (1)2.863 (2)174 (2)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1/2, y1/2, z; (iii) x+1/2, y, z+1/2; (iv) x, y+1, z+1; (v) x, y1/2, z+1/2; (vi) x+1/2, y, z1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds