Literature DB >> 22719319

9-Amino-acridinium bis-(pyridine-2,6-dicarboxyl-ato-κ(3)O(2),N,O(6))ferrate(III) tetra-hydrate.

Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Ehsan Eydizadeh, Zakieh Yousefi, Krešimir Molčanov.   

Abstract

The asymmetric unit of the title compound, (C(13)H(11)N(2))[Fe(C(7)H(3)NO(4))(2)]·4H(2)O, contains a 9-amino-acridinium cation, one anionic complex and four uncoordinated water mol-ecules. In the anionic complex, the Fe(III) ion is six-coordinated by two almost perpendicular [dihedral angle = 88.78 (7)°] pyridine-2,6-dicarboxyl-ate ligands in a distorted octa-hedral geometry. In the crystal, anions are connected into chains along [10-1] by weak C-H⋯O inter-actions, which create ten-membered hydrogen-bonded R(2) (2)(10) rings. These chains are linked by three-membered water clusters. The final three-dimensional network is constructed by numerous inter-molecular O-H⋯O and N-H⋯O inter-actions.

Entities:  

Year:  2012        PMID： 22719319      PMCID： PMC3379098          DOI： 10.1107/S1600536812020247

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For background to supra­molecular chemistry, see: Lehn (2002 ▶). For functionalized materials, see: Moulton & Zaworotko (2001 ▶). For a brief reviews on the pyridine­dicarboxyl­ate family of ligands, see: Mirzaei et al. (2011 ▶); Axelrod et al. (2000 ▶). For the role of n class="Chemical">water clusters, see: Aghabozorg et al. (2010 ▶). For related structures: Aghabozorg et al. (2008 ▶); Eshtiagh-Hosseini et al. (2010a ▶,b ▶, 2011a ▶,b ▶).

Experimental

Crystal data

(C13n class="Species">H11N2)[Fe(C7H3NO4)2]·4H2O M = 653.36 Monoclinic, a = 9.6130 (1) Å b = 18.9256 (2) Å c = 15.9563 (2) Å β = 96.037 (1)° V = 2886.86 (6) Å3 Z = 4 Cu Kα radiation μ = 4.77 mm−1 T = 293 K 0.2 × 0.15 × 0.1 mm

Data collection

Agilent Xcalibur Ruby Nova diffractometer Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011 ▶) T min = 0.602, T max = 1 15252 measured reflections 5940 independent reflections 5140 reflections with I > 2σ(I) R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.059 wR(F 2) = 0.178 S = 1.05 5940 reflections 430 parameters 14 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.86 e Å−3 Δρmin = −0.33 e Å−3 Data collection: CrysAlis PRO (Agilent, 2011 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812020247/bq2350sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812020247/bq2350Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
(C13H11N2)[Fe(C7H3NO4)2]·4H2OF(000) = 1348
Mr = 653.36Dx = 1.503 Mg m−3
Monoclinic, P21/nCu Kα radiation, λ = 1.54184 Å
Hall symbol: -P 2ynCell parameters from 7426 reflections
a = 9.6130 (1) Åθ = 3.6–75.8°
b = 18.9256 (2) ŵ = 4.77 mm−1
c = 15.9563 (2) ÅT = 293 K
β = 96.037 (1)°Prism, yellow
V = 2886.86 (6) Å30.2 × 0.15 × 0.1 mm
Z = 4
Agilent Xcalibur Ruby Nova diffractometer5140 reflections with I > 2σ(I)
ω scansRint = 0.020
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011)θmax = 76.0°, θmin = 3.6°
Tmin = 0.602, Tmax = 1h = −11→12
15252 measured reflectionsk = −23→20
5940 independent reflectionsl = −19→17
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: fullw = 1/[σ2(Fo2) + (0.1074P)2 + 1.5769P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.059(Δ/σ)max = 0.001
wR(F2) = 0.178Δρmax = 0.86 e Å−3
S = 1.05Δρmin = −0.33 e Å−3
5940 reflectionsExtinction correction: SHELXS97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
430 parametersExtinction coefficient: 0.0010 (3)
14 restraints
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.
xyzUiso*/Ueq
Fe10.52343 (5)0.88273 (2)0.30488 (3)0.04513 (18)
O10.6777 (3)0.95237 (13)0.33779 (15)0.0614 (6)
O20.7959 (3)1.01376 (15)0.4417 (2)0.0796 (8)
O30.3790 (2)0.81178 (12)0.33429 (13)0.0532 (5)
O40.2764 (3)0.75917 (14)0.43703 (16)0.0697 (7)
O50.6572 (2)0.80542 (12)0.27746 (13)0.0535 (5)
O60.7560 (3)0.74841 (14)0.17669 (16)0.0657 (6)
O70.3804 (3)0.95880 (13)0.26910 (15)0.0611 (6)
O80.2689 (3)1.01957 (14)0.1621 (2)0.0754 (8)
N10.5332 (2)0.88765 (12)0.43414 (15)0.0417 (5)
N20.5108 (3)0.88283 (12)0.17512 (15)0.0418 (5)
C10.6238 (3)0.93173 (15)0.47541 (18)0.0451 (6)
C20.6292 (4)0.93776 (18)0.5628 (2)0.0550 (7)
H20.69260.9680.59250.066*
C30.5380 (4)0.89773 (19)0.6036 (2)0.0592 (8)
H30.53860.90160.66180.071*
C40.4454 (4)0.85176 (18)0.55960 (19)0.0530 (7)
H40.38460.82420.58740.064*
C50.4457 (3)0.84784 (15)0.47327 (18)0.0430 (6)
C60.7092 (3)0.97043 (16)0.4157 (2)0.0550 (7)
C70.3576 (3)0.80208 (16)0.41175 (19)0.0479 (6)
C80.5914 (3)0.83863 (15)0.13740 (17)0.0424 (6)
C90.5902 (3)0.83856 (18)0.0508 (2)0.0534 (7)
H90.64780.80840.02410.064*
C100.5001 (4)0.88496 (19)0.0052 (2)0.0594 (8)
H100.4960.8858−0.05330.071*
C110.4157 (3)0.93029 (17)0.0460 (2)0.0536 (7)
H110.35460.96130.01560.064*
C120.4250 (3)0.92806 (14)0.13266 (19)0.0443 (6)
C130.6774 (3)0.79258 (16)0.20043 (19)0.0467 (6)
C140.3490 (3)0.97350 (16)0.1909 (2)0.0529 (7)
N30.2278 (3)0.76041 (19)0.1687 (2)0.0685 (8)
H3A0.24510.74910.22090.082*
N40.1409 (4)0.80668 (19)−0.0810 (2)0.0756 (9)
H4A0.07760.8374−0.0970.091*
H4B0.18470.7852−0.11780.091*
C150.3006 (3)0.72748 (18)0.1104 (2)0.0562 (7)
C160.4026 (4)0.6782 (2)0.1433 (3)0.0755 (11)
H160.4170.66880.20070.091*
C170.4812 (4)0.6441 (2)0.0865 (4)0.0830 (14)
H170.54940.61150.1060.1*
C180.4577 (4)0.6589 (2)0.0009 (3)0.0800 (12)
H180.51140.6364−0.03640.096*
C190.3580 (4)0.7053 (2)−0.0290 (3)0.0686 (9)
H190.34240.7135−0.08670.082*
C200.2791 (3)0.74077 (17)0.0250 (2)0.0549 (7)
C210.1699 (3)0.79300 (18)−0.0026 (2)0.0565 (8)
C220.0989 (3)0.82788 (15)0.05985 (19)0.0468 (6)
C23−0.0044 (4)0.88057 (18)0.0422 (3)0.0637 (9)
H23−0.02910.8932−0.01380.076*
C24−0.0686 (5)0.9133 (2)0.1019 (3)0.0802 (12)
H24−0.13510.9480.08730.096*
C25−0.0347 (4)0.8947 (3)0.1863 (3)0.0823 (13)
H25−0.07960.91710.22790.099*
C260.0625 (5)0.8445 (3)0.2084 (3)0.0775 (11)
H260.08430.8330.2650.093*
C270.1307 (4)0.8097 (2)0.1468 (3)0.0618 (8)
O90.8858 (3)0.66602 (17)0.30146 (19)0.0750 (7)
H9A0.841 (5)0.687 (3)0.253 (2)0.115 (19)*
H9B0.982 (2)0.671 (3)0.302 (3)0.089 (15)*
O100.7306 (4)1.03358 (19)0.1934 (3)0.0988 (11)
H10A0.675 (6)1.076 (2)0.199 (4)0.14 (2)*
H10B0.710 (9)1.008 (3)0.243 (3)0.21 (4)*
O110.1750 (3)0.66734 (15)0.31482 (18)0.0691 (7)
H11A0.210 (5)0.693 (2)0.364 (2)0.097 (16)*
H11B0.206 (4)0.6226 (12)0.331 (3)0.069 (12)*
O120.0023 (3)1.08479 (18)0.1758 (2)0.0844 (8)
H12A−0.090 (5)1.067 (7)0.160 (5)1.1 (4)*
H12B0.063 (7)1.052 (8)0.153 (10)0.53 (13)*
U11U22U33U12U13U23
Fe10.0566 (3)0.0466 (3)0.0345 (3)−0.00371 (19)0.01561 (18)−0.00198 (16)
O10.0685 (14)0.0605 (13)0.0584 (13)−0.0183 (11)0.0217 (11)0.0015 (11)
O20.0737 (16)0.0708 (16)0.094 (2)−0.0321 (14)0.0055 (14)−0.0027 (15)
O30.0645 (13)0.0585 (12)0.0382 (10)−0.0174 (10)0.0122 (9)−0.0063 (9)
O40.0761 (15)0.0758 (16)0.0608 (14)−0.0338 (13)0.0245 (12)−0.0043 (12)
O50.0655 (13)0.0558 (12)0.0406 (11)0.0111 (10)0.0117 (9)0.0035 (9)
O60.0697 (14)0.0677 (15)0.0609 (14)0.0242 (12)0.0130 (11)−0.0066 (11)
O70.0762 (15)0.0572 (13)0.0532 (13)0.0114 (11)0.0221 (11)−0.0085 (10)
O80.0786 (17)0.0567 (14)0.092 (2)0.0225 (13)0.0144 (14)0.0045 (13)
N10.0460 (12)0.0426 (12)0.0380 (12)−0.0022 (9)0.0118 (9)−0.0038 (9)
N20.0484 (12)0.0404 (12)0.0387 (12)−0.0015 (9)0.0141 (9)0.0007 (9)
C10.0482 (14)0.0424 (13)0.0450 (14)−0.0003 (11)0.0061 (11)−0.0074 (11)
C20.0610 (18)0.0549 (17)0.0475 (16)0.0039 (14)−0.0014 (13)−0.0139 (13)
C30.076 (2)0.0651 (19)0.0362 (15)0.0081 (17)0.0064 (14)−0.0077 (13)
C40.0615 (17)0.0594 (17)0.0407 (15)0.0040 (14)0.0176 (13)0.0025 (13)
C50.0469 (14)0.0454 (14)0.0388 (13)0.0007 (11)0.0142 (11)−0.0002 (11)
C60.0542 (16)0.0437 (15)0.068 (2)−0.0072 (13)0.0114 (14)−0.0008 (14)
C70.0514 (15)0.0509 (15)0.0436 (14)−0.0088 (12)0.0151 (12)−0.0008 (12)
C80.0453 (13)0.0434 (13)0.0403 (14)−0.0019 (11)0.0129 (11)−0.0031 (11)
C90.0601 (17)0.0583 (17)0.0446 (15)−0.0004 (14)0.0188 (13)−0.0067 (13)
C100.073 (2)0.073 (2)0.0336 (15)−0.0046 (16)0.0093 (13)0.0006 (13)
C110.0574 (17)0.0527 (16)0.0499 (16)−0.0040 (13)0.0031 (13)0.0082 (13)
C120.0476 (14)0.0382 (13)0.0482 (15)−0.0040 (11)0.0103 (11)0.0031 (11)
C130.0494 (14)0.0479 (15)0.0442 (15)0.0023 (12)0.0110 (11)−0.0021 (12)
C140.0572 (17)0.0412 (14)0.0623 (19)0.0028 (13)0.0159 (14)−0.0011 (13)
N30.0682 (18)0.083 (2)0.0547 (16)0.0035 (16)0.0074 (13)0.0079 (15)
N40.081 (2)0.075 (2)0.072 (2)0.0226 (17)0.0148 (16)0.0112 (17)
C150.0481 (15)0.0581 (17)0.0643 (19)−0.0061 (14)0.0142 (14)−0.0041 (15)
C160.073 (2)0.083 (3)0.068 (2)−0.009 (2)−0.0075 (19)0.020 (2)
C170.0507 (19)0.064 (2)0.132 (4)0.0162 (17)−0.001 (2)0.011 (2)
C180.066 (2)0.078 (3)0.100 (3)0.000 (2)0.028 (2)−0.016 (2)
C190.074 (2)0.070 (2)0.063 (2)−0.0053 (18)0.0125 (17)−0.0034 (17)
C200.0540 (16)0.0473 (15)0.0628 (19)−0.0045 (13)0.0028 (14)0.0047 (13)
C210.0541 (16)0.0565 (17)0.0598 (19)−0.0091 (14)0.0106 (14)−0.0034 (14)
C220.0412 (13)0.0451 (14)0.0540 (16)−0.0046 (11)0.0049 (11)−0.0008 (12)
C230.0570 (18)0.0532 (18)0.082 (3)0.0021 (14)0.0099 (17)−0.0086 (16)
C240.072 (2)0.070 (2)0.100 (3)0.010 (2)0.015 (2)−0.007 (2)
C250.075 (3)0.083 (3)0.093 (3)0.002 (2)0.027 (2)−0.021 (2)
C260.075 (2)0.092 (3)0.068 (2)−0.006 (2)0.0185 (19)−0.009 (2)
C270.0504 (17)0.0624 (19)0.074 (2)−0.0068 (15)0.0104 (15)−0.0053 (17)
O90.0724 (17)0.0870 (19)0.0651 (16)−0.0028 (15)0.0058 (13)0.0152 (14)
O100.120 (3)0.077 (2)0.109 (3)0.0106 (19)0.056 (2)0.0198 (19)
O110.0763 (16)0.0622 (15)0.0669 (16)−0.0011 (13)−0.0014 (13)0.0011 (12)
O120.0805 (18)0.0745 (18)0.098 (2)0.0113 (15)0.0102 (16)0.0118 (16)
Fe1—O12.012 (2)N3—C271.341 (5)
Fe1—O32.022 (2)N3—C151.371 (5)
Fe1—O52.026 (2)N3—H3A0.86
Fe1—O72.031 (2)N4—C211.280 (5)
Fe1—N12.057 (2)N4—H4A0.86
Fe1—N22.061 (2)N4—H4B0.86
O1—C61.294 (4)C15—C201.379 (5)
O2—C61.211 (4)C15—C161.414 (5)
O3—C71.287 (4)C16—C171.397 (7)
O4—C71.224 (4)C16—H160.93
O5—C131.288 (4)C17—C181.389 (7)
O6—C131.214 (4)C17—H170.93
O7—C141.283 (4)C18—C191.350 (6)
O8—C141.221 (4)C18—H180.93
N1—C11.329 (4)C19—C201.381 (5)
N1—C51.333 (4)C19—H190.93
N2—C121.324 (4)C20—C211.475 (5)
N2—C81.327 (4)C21—C221.428 (5)
C1—C21.394 (4)C22—C231.415 (5)
C1—C61.511 (4)C22—C271.431 (5)
C2—C31.374 (5)C23—C241.340 (6)
C2—H20.93C23—H230.93
C3—C41.382 (5)C24—C251.398 (7)
C3—H30.93C24—H240.93
C4—C51.380 (4)C25—C261.353 (7)
C4—H40.93C25—H250.93
C5—C71.502 (4)C26—C271.402 (6)
C8—C91.380 (4)C26—H260.93
C8—C131.510 (4)O9—H9A0.928 (19)
C9—C101.385 (5)O9—H9B0.924 (19)
C9—H90.93O10—H10A0.97 (2)
C10—C111.388 (5)O10—H10B0.96 (2)
C10—H100.93O11—H11A0.946 (19)
C11—C121.377 (4)O11—H11B0.926 (18)
C11—H110.93O12—H12A0.96 (2)
C12—C141.510 (4)O12—H12B0.96 (2)
O1—Fe1—O3151.61 (9)N2—C12—C11120.3 (3)
O1—Fe1—O593.57 (10)N2—C12—C14111.6 (3)
O3—Fe1—O592.15 (10)C11—C12—C14128.0 (3)
O1—Fe1—O793.89 (12)O6—C13—O5126.1 (3)
O3—Fe1—O794.29 (10)O6—C13—C8120.3 (3)
O5—Fe1—O7151.37 (9)O5—C13—C8113.6 (2)
O1—Fe1—N175.75 (9)O8—C14—O7126.5 (3)
O3—Fe1—N175.96 (9)O8—C14—C12120.2 (3)
O5—Fe1—N1106.63 (9)O7—C14—C12113.3 (3)
O7—Fe1—N1102.00 (9)C27—N3—C15122.1 (3)
O1—Fe1—N2103.03 (9)C27—N3—H3A119
O3—Fe1—N2105.34 (9)C15—N3—H3A119
O5—Fe1—N275.84 (9)C21—N4—H4A120
O7—Fe1—N275.54 (9)C21—N4—H4B120
N1—Fe1—N2177.24 (9)H4A—N4—H4B120
C6—O1—Fe1121.0 (2)N3—C15—C20123.6 (3)
C7—O3—Fe1120.05 (19)N3—C15—C16115.5 (4)
C13—O5—Fe1120.35 (19)C20—C15—C16120.9 (3)
C14—O7—Fe1120.66 (19)C17—C16—C15117.7 (4)
C1—N1—C5122.4 (3)C17—C16—H16121.2
C1—N1—Fe1118.93 (19)C15—C16—H16121.2
C5—N1—Fe1118.67 (19)C18—C17—C16120.1 (4)
C12—N2—C8122.5 (3)C18—C17—H17119.9
C12—N2—Fe1118.83 (19)C16—C17—H17119.9
C8—N2—Fe1118.65 (19)C19—C18—C17121.0 (4)
N1—C1—C2120.0 (3)C19—C18—H18119.5
N1—C1—C6111.3 (3)C17—C18—H18119.5
C2—C1—C6128.7 (3)C18—C19—C20120.8 (4)
C3—C2—C1118.1 (3)C18—C19—H19119.6
C3—C2—H2120.9C20—C19—H19119.6
C1—C2—H2120.9C15—C20—C19119.5 (3)
C2—C3—C4121.0 (3)C15—C20—C21116.4 (3)
C2—C3—H3119.5C19—C20—C21124.1 (3)
C4—C3—H3119.5N4—C21—C22121.2 (3)
C5—C4—C3118.2 (3)N4—C21—C20120.2 (3)
C5—C4—H4120.9C22—C21—C20118.6 (3)
C3—C4—H4120.9C23—C22—C21124.3 (3)
N1—C5—C4120.3 (3)C23—C22—C27115.9 (3)
N1—C5—C7111.1 (2)C21—C22—C27119.8 (3)
C4—C5—C7128.5 (3)C24—C23—C22123.3 (4)
O2—C6—O1126.2 (3)C24—C23—H23118.3
O2—C6—C1120.8 (3)C22—C23—H23118.3
O1—C6—C1112.9 (3)C23—C24—C25119.4 (4)
O4—C7—O3125.7 (3)C23—C24—H24120.3
O4—C7—C5120.2 (3)C25—C24—H24120.3
O3—C7—C5114.1 (2)C26—C25—C24120.8 (4)
N2—C8—C9120.7 (3)C26—C25—H25119.6
N2—C8—C13111.5 (2)C24—C25—H25119.6
C9—C8—C13127.8 (3)C25—C26—C27120.5 (4)
C8—C9—C10117.7 (3)C25—C26—H26119.8
C8—C9—H9121.2C27—C26—H26119.8
C10—C9—H9121.2N3—C27—C26120.5 (4)
C9—C10—C11120.6 (3)N3—C27—C22119.4 (3)
C9—C10—H10119.7C26—C27—C22120.0 (4)
C11—C10—H10119.7H9A—O9—H9B110 (4)
C12—C11—C10118.2 (3)H10A—O10—H10B100 (4)
C12—C11—H11120.9H11A—O11—H11B99 (3)
C10—C11—H11120.9H12A—O12—H12B105 (5)
O3—Fe1—O1—C6−7.7 (4)C4—C5—C7—O3178.1 (3)
O5—Fe1—O1—C6−108.9 (3)C12—N2—C8—C90.7 (4)
O7—Fe1—O1—C698.8 (3)Fe1—N2—C8—C9−177.7 (2)
N1—Fe1—O1—C6−2.6 (2)C12—N2—C8—C13−179.4 (2)
N2—Fe1—O1—C6174.9 (2)Fe1—N2—C8—C132.2 (3)
O1—Fe1—O3—C75.6 (4)N2—C8—C9—C10−1.3 (5)
O5—Fe1—O3—C7107.1 (2)C13—C8—C9—C10178.8 (3)
O7—Fe1—O3—C7−100.8 (2)C8—C9—C10—C110.8 (5)
N1—Fe1—O3—C70.5 (2)C9—C10—C11—C120.4 (5)
N2—Fe1—O3—C7−177.0 (2)C8—N2—C12—C110.6 (4)
O1—Fe1—O5—C13−100.7 (2)Fe1—N2—C12—C11179.0 (2)
O3—Fe1—O5—C13107.1 (2)C8—N2—C12—C14−178.3 (2)
O7—Fe1—O5—C134.1 (4)Fe1—N2—C12—C140.1 (3)
N1—Fe1—O5—C13−176.9 (2)C10—C11—C12—N2−1.1 (4)
N2—Fe1—O5—C131.8 (2)C10—C11—C12—C14177.5 (3)
O1—Fe1—O7—C14101.3 (3)Fe1—O5—C13—O6179.0 (3)
O3—Fe1—O7—C14−105.9 (2)Fe1—O5—C13—C8−1.2 (3)
O5—Fe1—O7—C14−3.4 (4)N2—C8—C13—O6179.1 (3)
N1—Fe1—O7—C14177.6 (2)C9—C8—C13—O6−1.0 (5)
N2—Fe1—O7—C14−1.1 (2)N2—C8—C13—O5−0.7 (4)
O1—Fe1—N1—C12.2 (2)C9—C8—C13—O5179.2 (3)
O3—Fe1—N1—C1179.7 (2)Fe1—O7—C14—O8−177.2 (3)
O5—Fe1—N1—C191.7 (2)Fe1—O7—C14—C121.5 (4)
O7—Fe1—N1—C1−88.8 (2)N2—C12—C14—O8177.8 (3)
O1—Fe1—N1—C5−179.6 (2)C11—C12—C14—O8−1.0 (5)
O3—Fe1—N1—C5−2.1 (2)N2—C12—C14—O7−1.0 (4)
O5—Fe1—N1—C5−90.1 (2)C11—C12—C14—O7−179.8 (3)
O7—Fe1—N1—C589.4 (2)C27—N3—C15—C20−1.3 (5)
O1—Fe1—N2—C12−90.2 (2)C27—N3—C15—C16178.2 (3)
O3—Fe1—N2—C1291.0 (2)N3—C15—C16—C17−179.0 (4)
O5—Fe1—N2—C12179.3 (2)C20—C15—C16—C170.5 (6)
O7—Fe1—N2—C120.5 (2)C15—C16—C17—C18−0.2 (6)
O1—Fe1—N2—C888.2 (2)C16—C17—C18—C19−0.9 (7)
O3—Fe1—N2—C8−90.5 (2)C17—C18—C19—C201.7 (7)
O5—Fe1—N2—C8−2.2 (2)N3—C15—C20—C19179.6 (3)
O7—Fe1—N2—C8178.9 (2)C16—C15—C20—C190.2 (5)
C5—N1—C1—C2−0.3 (4)N3—C15—C20—C21−0.7 (5)
Fe1—N1—C1—C2177.9 (2)C16—C15—C20—C21179.9 (3)
C5—N1—C1—C6−179.7 (3)C18—C19—C20—C15−1.3 (6)
Fe1—N1—C1—C6−1.5 (3)C18—C19—C20—C21179.0 (4)
N1—C1—C2—C3−0.7 (5)C15—C20—C21—N4−178.0 (3)
C6—C1—C2—C3178.6 (3)C19—C20—C21—N41.7 (5)
C1—C2—C3—C41.2 (5)C15—C20—C21—C222.5 (4)
C2—C3—C4—C5−0.8 (5)C19—C20—C21—C22−177.8 (3)
C1—N1—C5—C40.7 (4)N4—C21—C22—C23−1.7 (5)
Fe1—N1—C5—C4−177.5 (2)C20—C21—C22—C23177.9 (3)
C1—N1—C5—C7−178.8 (3)N4—C21—C22—C27178.0 (3)
Fe1—N1—C5—C73.1 (3)C20—C21—C22—C27−2.4 (4)
C3—C4—C5—N1−0.1 (5)C21—C22—C23—C24−179.1 (4)
C3—C4—C5—C7179.3 (3)C27—C22—C23—C241.1 (5)
Fe1—O1—C6—O2−176.8 (3)C22—C23—C24—C25−0.8 (6)
Fe1—O1—C6—C12.5 (4)C23—C24—C25—C260.4 (7)
N1—C1—C6—O2178.8 (3)C24—C25—C26—C27−0.4 (7)
C2—C1—C6—O2−0.5 (5)C15—N3—C27—C26−177.3 (4)
N1—C1—C6—O1−0.6 (4)C15—N3—C27—C221.4 (5)
C2—C1—C6—O1−179.9 (3)C25—C26—C27—N3179.5 (4)
Fe1—O3—C7—O4−177.6 (3)C25—C26—C27—C220.8 (6)
Fe1—O3—C7—C50.9 (4)C23—C22—C27—N3−179.8 (3)
N1—C5—C7—O4176.0 (3)C21—C22—C27—N30.5 (5)
C4—C5—C7—O4−3.4 (5)C23—C22—C27—C26−1.1 (5)
N1—C5—C7—O3−2.5 (4)C21—C22—C27—C26179.2 (3)
D—H···AD—HH···AD···AD—H···A
N3—H3A···O30.862.423.038 (4)130
N3—H3A···O110.862.303.008 (4)139
N4—H4A···O12i0.862.032.822 (5)152
N4—H4B···O5ii0.862.393.115 (4)142
O9—H9A···O60.93 (4)1.81 (5)2.726 (4)165 (5)
O9—H9B···O11iii0.92 (2)1.85 (2)2.766 (4)170 (5)
O10—H10A···O9iv0.97 (5)1.81 (5)2.750 (5)164 (5)
O10—H10B···O10.97 (5)1.90 (5)2.859 (5)176 (11)
O11—H11A···O40.95 (4)1.78 (4)2.715 (4)165 (3)
O11—H11B···O8v0.93 (4)1.97 (2)2.865 (4)163 (4)
O12—H12A···O10vi0.96 (6)1.96 (7)2.827 (5)149 (7)
O12—H12B···O80.95 (11)2.06 (8)2.874 (4)142 (10)
C4—H4···O6vii0.932.413.334 (4)171
C9—H9···O4viii0.932.333.257 (4)171
C16—H16···O12v0.932.593.426 (6)150
C17—H17···O2ix0.932.543.329 (5)143
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
N3—H3A⋯O30.862.423.038 (4)130
N3—H3A⋯O110.862.303.008 (4)139
N4—H4A⋯O12i0.862.032.822 (5)152
N4—H4B⋯O5ii0.862.393.115 (4)142
O9—H9A⋯O60.93 (4)1.81 (5)2.726 (4)165 (5)
O9—H9B⋯O11iii0.92 (2)1.85 (2)2.766 (4)170 (5)
O10—H10A⋯O9iv0.97 (5)1.81 (5)2.750 (5)164 (5)
O10—H10B⋯O10.97 (5)1.90 (5)2.859 (5)176 (11)
O11—H11A⋯O40.95 (4)1.78 (4)2.715 (4)165 (3)
O11—H11B⋯O8v0.93 (4)1.97 (2)2.865 (4)163 (4)
O12—H12A⋯O10vi0.96 (6)1.96 (7)2.827 (5)149 (7)
O12—H12B⋯O80.95 (11)2.06 (8)2.874 (4)142 (10)
C4—H4⋯O6vii0.932.413.334 (4)171
C9—H9⋯O4viii0.932.333.257 (4)171
C16—H16⋯O12v0.932.593.426 (6)150
C17—H17⋯O2ix0.932.543.329 (5)143

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) ; (ix) .

  5 in total

1.  From molecules to crystal engineering: supramolecular isomerism and polymorphism in network solids.

Authors:  B Moulton; M J Zaworotko
Journal:  Chem Rev       Date:  2001-06       Impact factor: 60.622

2.  Toward complex matter: supramolecular chemistry and self-organization.

Authors:  Jean-Marie Lehn
Journal:  Proc Natl Acad Sci U S A       Date:  2002-04-02       Impact factor: 11.205

3.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

4.  Determination of the binding sites of the proton transfer inhibitors Cd2+ and Zn2+ in bacterial reaction centers.

Authors:  H L Axelrod; E C Abresch; M L Paddock; M Y Okamura; G Feher
Journal:  Proc Natl Acad Sci U S A       Date:  2000-02-15       Impact factor: 11.205

5.  Bis(9-amino-acridinium) bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)manganate(II) trihydrate.

Authors:  Hossien Eshtiagh-Hosseini; Masoud Mirzaei; Ehsan Eydizadeh; Zakieh Yousefi; Krešimir Molčanov
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-09-30
  5 in total

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