Literature DB >> 21577744

catena-Poly[[[bis-(1,10-phenanthroline-κN,N')manganese(II)]-μ-2,2'-dithio-dibenzoato-κO,O] methanol hemisolvate monohydrate].

Li-Ming Zhou1, Qiang Zhang, Min Hu.   

Abstract

The title complex, {[Mn(C(14)H(8)O(4)S(2))(C(12)H(8)N(2))(2)]·0.5CH(3)OH·H(2)O}(n), has a one-dimensional chain structure in which the Mn(II) atom is six-coordinated by four N atoms from two 1,10-phenanthroline (phen) ligands and two O atoms from two 2,2'-dithio-dibenzoate (L) ligands. The L ligands adopt a bis-(monodentate) (syn-anti) coordination mode and bridge adjacent Mn(II) centres, generating a chain running along [201]. Adjacent chains are linked into a two-dimensional network, parallel to (10), via inter-chain C-H⋯π and π-π stacking [centroid-centroid distance = 3.477 (1) Å] inter-actions. The structure also contains numerous hydrogen-bonding interactions, which further link the two-dimensional entities into a three-dimensional supramolecular network.

Entities:  

Year:  2009        PMID： 21577744      PMCID： PMC2970205          DOI： 10.1107/S1600536809033388

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


Related literature

For related literature on the preparation of functional coordination architectures, see: Robin & Fromm (2006 ▶); Tanaka et al. (2008 ▶). For related literature on complexes of 2,2′-dithio­dibenzoic acid, see: Hu et al. (2009 ▶); Humphrey et al. (2004 ▶); Li et al. (2007 ▶); Murugavel et al. (2001 ▶); Zhang et al. (2006 ▶); Zheng et al. (2004 ▶).

Experimental

Crystal data

[Mn(C14H8O4S2)(C12H8N2)2]·0.5CH4O·H2O M = 753.71 Monoclinic, a = 12.8267 (11) Å b = 18.3219 (15) Å c = 16.7197 (10) Å β = 119.989 (4)° V = 3403.2 (5) Å3 Z = 4 Mo Kα radiation μ = 0.56 mm−1 T = 296 K 0.21 × 0.15 × 0.13 mm

Data collection

Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.891, T max = 0.930 24723 measured reflections 5981 independent reflections 4429 reflections with I > 2σ(I) R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.040 wR(F 2) = 0.110 S = 1.02 5981 reflections 470 parameters H-atom parameters constrained Δρmax = 0.44 e Å−3 Δρmin = −0.22 e Å−3 Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809033388/su2132sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809033388/su2132Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Mn(C14H8O4S2)(C12H8N2)2]·0.5CH4O·H2OF(000) = 1552
Mr = 753.71Dx = 1.471 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4825 reflections
a = 12.8267 (11) Åθ = 2.5–22.6°
b = 18.3219 (15) ŵ = 0.56 mm−1
c = 16.7197 (10) ÅT = 296 K
β = 119.989 (4)°Block, yellow
V = 3403.2 (5) Å30.21 × 0.15 × 0.13 mm
Z = 4
Bruker SMART CCD area-detector diffractometer5981 independent reflections
Radiation source: fine-focus sealed tube4429 reflections with I > 2σ(I)
graphiteRint = 0.036
φ and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2007)h = −15→15
Tmin = 0.891, Tmax = 0.930k = −21→21
24723 measured reflectionsl = −19→19
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.049P)2 + 1.4453P] where P = (Fo2 + 2Fc2)/3
5981 reflections(Δ/σ)max < 0.001
470 parametersΔρmax = 0.44 e Å−3
0 restraintsΔρmin = −0.22 e Å−3
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles
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.
xyzUiso*/UeqOcc. (<1)
Mn1−0.17651 (4)−0.34583 (2)0.22410 (3)0.0455 (1)
S10.49716 (7)−0.28167 (4)0.58988 (5)0.0579 (3)
S20.31804 (6)−0.29936 (4)0.49668 (5)0.0535 (3)
O10.08644 (17)−0.31820 (12)0.38122 (14)0.0644 (8)
O2−0.01362 (17)−0.31846 (12)0.22892 (14)0.0646 (8)
O30.73250 (18)−0.25437 (11)0.69145 (16)0.0730 (8)
O40.8689 (2)−0.32620 (13)0.79592 (17)0.0849 (9)
N1−0.2507 (2)−0.37311 (13)0.07076 (15)0.0498 (8)
N2−0.38325 (19)−0.39268 (12)0.15489 (15)0.0485 (8)
N3−0.1817 (2)−0.36620 (14)0.35626 (16)0.0557 (8)
N4−0.1148 (2)−0.46339 (13)0.26842 (18)0.0584 (8)
C1−0.1851 (3)−0.36745 (17)0.0302 (2)0.0623 (11)
C2−0.2331 (3)−0.3758 (2)−0.0646 (2)0.0748 (16)
C3−0.3531 (4)−0.38746 (18)−0.1191 (2)0.0738 (13)
C4−0.4252 (3)−0.39356 (16)−0.07957 (19)0.0581 (10)
C5−0.5516 (3)−0.40680 (18)−0.1320 (2)0.0743 (11)
C6−0.6177 (3)−0.41452 (18)−0.0915 (2)0.0753 (11)
C7−0.5644 (3)−0.41030 (15)0.0066 (2)0.0579 (10)
C8−0.6300 (3)−0.42031 (17)0.0518 (3)0.0723 (13)
C9−0.5729 (3)−0.41726 (18)0.1452 (3)0.0721 (14)
C10−0.4496 (3)−0.40331 (17)0.1942 (2)0.0621 (11)
C11−0.4404 (2)−0.39659 (14)0.06130 (19)0.0471 (9)
C12−0.3696 (2)−0.38726 (13)0.01737 (18)0.0457 (9)
C13−0.2132 (3)−0.3183 (2)0.4003 (2)0.0697 (11)
C14−0.2331 (3)−0.3376 (3)0.4723 (2)0.0876 (18)
C15−0.2183 (3)−0.4079 (3)0.5000 (3)0.0922 (16)
C16−0.1834 (3)−0.4606 (2)0.4572 (2)0.0744 (13)
C17−0.1619 (3)−0.5365 (3)0.4840 (3)0.0984 (18)
C18−0.1265 (4)−0.5835 (3)0.4415 (3)0.1012 (18)
C19−0.1097 (3)−0.56169 (19)0.3673 (3)0.0795 (14)
C20−0.0700 (3)−0.6082 (2)0.3213 (4)0.0980 (16)
C21−0.0507 (3)−0.5831 (2)0.2538 (3)0.0930 (18)
C22−0.0754 (3)−0.50955 (18)0.2286 (3)0.0729 (14)
C23−0.1305 (2)−0.48828 (16)0.3376 (2)0.0596 (10)
C24−0.1663 (2)−0.43674 (18)0.3844 (2)0.0578 (10)
C250.0819 (2)−0.31284 (14)0.3061 (2)0.0469 (9)
C260.1968 (2)−0.29911 (13)0.30474 (18)0.0426 (8)
C270.1924 (3)−0.29218 (15)0.2204 (2)0.0541 (10)
C280.2948 (3)−0.28131 (18)0.2144 (2)0.0653 (12)
C290.4040 (3)−0.27815 (18)0.2940 (2)0.0683 (14)
C300.4127 (3)−0.28476 (16)0.3790 (2)0.0573 (11)
C310.3091 (2)−0.29420 (13)0.38594 (19)0.0452 (9)
C320.5624 (2)−0.37108 (14)0.62171 (18)0.0481 (9)
C330.4918 (3)−0.43378 (17)0.5900 (2)0.0722 (11)
C340.5419 (3)−0.50228 (18)0.6173 (3)0.0796 (14)
C350.6624 (3)−0.50987 (17)0.6763 (2)0.0681 (11)
C360.7333 (3)−0.44861 (16)0.7096 (2)0.0569 (11)
C370.6853 (2)−0.37882 (14)0.68310 (17)0.0439 (9)
C380.7696 (2)−0.31497 (16)0.7255 (2)0.0506 (10)
O50.0758 (8)−0.0482 (5)0.4927 (9)0.193 (6)0.500
C390.0897 (12)−0.0435 (7)0.5697 (8)0.164 (7)0.500
O60.0555 (3)−0.1944 (2)0.4728 (2)0.1689 (18)
H1A−0.10340−0.357500.066600.0750*
H2A−0.18350−0.37340−0.090400.0900*
H3A−0.38680−0.39130−0.182700.0890*
H5A−0.58870−0.41010−0.196000.0890*
H6A−0.70000−0.42280−0.127600.0900*
H8A−0.71240−0.429000.018000.0870*
H9A−0.61540−0.424400.176300.0870*
H10A−0.41170−0.401400.258200.0750*
H13A−0.22250−0.269700.382100.0840*
H14A−0.25610−0.302600.500700.1050*
H15A−0.23130−0.421500.547900.1110*
H17A−0.17290−0.552900.531900.1190*
H18A−0.11240−0.631800.461000.1220*
H20A−0.05670−0.657200.337600.1170*
H21A−0.02200−0.613800.224900.1120*
H22A−0.06350−0.492300.181500.0880*
H27A0.11820−0.294900.166300.0650*
H28A0.28970−0.276200.157200.0780*
H29A0.47340−0.271400.290500.0820*
H30A0.48790−0.283000.432200.0690*
H33A0.40940−0.429400.549800.0870*
H34A0.49320−0.543500.595300.0950*
H35A0.69640−0.556100.693900.0810*
H36A0.81530−0.453900.750700.0680*
H50.09040−0.091000.481200.2320*0.500
H39A0.03240−0.009600.569300.1960*0.500
H39B0.16980−0.026600.611500.1960*0.500
H39C0.07810−0.090500.589300.1960*0.500
H61−0.00090−0.188600.417400.2030*
H620.11950−0.211000.476100.2030*
U11U22U33U12U13U23
Mn10.0396 (2)0.0502 (3)0.0402 (2)0.0029 (2)0.0151 (2)0.0016 (2)
S10.0464 (4)0.0476 (4)0.0551 (5)0.0001 (3)0.0070 (4)−0.0044 (3)
S20.0406 (4)0.0624 (5)0.0476 (4)0.0012 (3)0.0146 (3)0.0014 (3)
O10.0431 (12)0.0929 (16)0.0549 (13)−0.0011 (11)0.0228 (10)0.0116 (11)
O20.0371 (11)0.0890 (15)0.0533 (13)−0.0019 (10)0.0118 (10)−0.0042 (11)
O30.0451 (12)0.0488 (12)0.0925 (17)−0.0049 (10)0.0100 (12)0.0039 (11)
O40.0589 (15)0.0882 (17)0.0722 (16)−0.0074 (13)0.0062 (13)0.0006 (13)
N10.0428 (13)0.0584 (14)0.0457 (13)−0.0035 (11)0.0202 (11)−0.0033 (11)
N20.0422 (13)0.0495 (13)0.0518 (14)−0.0015 (10)0.0219 (12)−0.0046 (11)
N30.0474 (14)0.0647 (16)0.0460 (14)−0.0040 (12)0.0167 (12)0.0039 (12)
N40.0401 (13)0.0572 (15)0.0635 (16)0.0029 (11)0.0152 (12)0.0023 (13)
C10.0587 (19)0.078 (2)0.0518 (18)−0.0071 (16)0.0289 (16)−0.0027 (15)
C20.084 (3)0.091 (3)0.060 (2)−0.008 (2)0.044 (2)0.0003 (19)
C30.094 (3)0.077 (2)0.0452 (18)−0.008 (2)0.031 (2)−0.0023 (16)
C40.065 (2)0.0525 (17)0.0433 (16)−0.0029 (15)0.0169 (16)0.0013 (13)
C50.068 (2)0.070 (2)0.0468 (18)−0.0133 (18)0.0000 (18)−0.0030 (16)
C60.0478 (19)0.073 (2)0.070 (2)−0.0080 (16)0.0030 (18)−0.0004 (18)
C70.0417 (16)0.0490 (17)0.067 (2)−0.0033 (13)0.0152 (16)−0.0027 (14)
C80.0407 (18)0.068 (2)0.095 (3)−0.0079 (15)0.0240 (19)−0.0082 (19)
C90.056 (2)0.075 (2)0.097 (3)−0.0094 (17)0.047 (2)−0.011 (2)
C100.0540 (19)0.070 (2)0.068 (2)−0.0034 (15)0.0347 (17)−0.0078 (16)
C110.0413 (15)0.0390 (15)0.0512 (17)−0.0002 (11)0.0157 (13)−0.0030 (12)
C120.0437 (16)0.0385 (14)0.0449 (15)−0.0005 (12)0.0147 (13)−0.0001 (12)
C130.069 (2)0.085 (2)0.0546 (19)−0.0061 (19)0.0305 (18)−0.0088 (17)
C140.073 (3)0.132 (4)0.058 (2)−0.011 (2)0.033 (2)−0.013 (2)
C150.069 (2)0.150 (4)0.054 (2)−0.024 (3)0.028 (2)0.011 (3)
C160.0443 (18)0.104 (3)0.055 (2)−0.0211 (18)0.0098 (16)0.022 (2)
C170.056 (2)0.126 (4)0.082 (3)−0.025 (2)0.011 (2)0.050 (3)
C180.059 (2)0.089 (3)0.111 (4)−0.015 (2)0.009 (2)0.049 (3)
C190.0430 (19)0.060 (2)0.092 (3)−0.0111 (16)0.0010 (18)0.018 (2)
C200.052 (2)0.054 (2)0.131 (4)−0.0039 (18)0.003 (2)0.005 (2)
C210.051 (2)0.067 (3)0.125 (4)0.0073 (18)0.017 (2)−0.019 (2)
C220.0478 (19)0.065 (2)0.090 (3)0.0061 (16)0.0225 (18)−0.0116 (18)
C230.0324 (15)0.0571 (19)0.063 (2)−0.0049 (13)0.0042 (14)0.0131 (15)
C240.0370 (15)0.072 (2)0.0475 (17)−0.0069 (14)0.0085 (13)0.0145 (15)
C250.0372 (15)0.0441 (15)0.0525 (18)0.0045 (12)0.0172 (14)0.0040 (13)
C260.0384 (14)0.0359 (14)0.0476 (16)0.0004 (11)0.0170 (13)0.0023 (11)
C270.0498 (17)0.0548 (17)0.0514 (17)0.0032 (13)0.0206 (15)0.0043 (13)
C280.070 (2)0.072 (2)0.064 (2)0.0009 (17)0.0411 (19)0.0058 (16)
C290.059 (2)0.077 (2)0.083 (3)−0.0107 (17)0.046 (2)−0.0040 (18)
C300.0418 (17)0.0591 (18)0.065 (2)−0.0078 (14)0.0222 (15)−0.0044 (15)
C310.0406 (15)0.0368 (14)0.0529 (16)−0.0014 (11)0.0195 (13)0.0011 (12)
C320.0502 (17)0.0451 (15)0.0404 (15)−0.0015 (13)0.0162 (13)−0.0009 (12)
C330.0515 (19)0.0539 (19)0.077 (2)−0.0056 (15)0.0064 (17)−0.0032 (16)
C340.072 (2)0.0468 (19)0.095 (3)−0.0109 (17)0.023 (2)−0.0010 (18)
C350.079 (2)0.0455 (18)0.078 (2)0.0070 (16)0.038 (2)0.0061 (16)
C360.0528 (18)0.0576 (18)0.0582 (19)0.0072 (15)0.0261 (15)0.0029 (15)
C370.0466 (16)0.0476 (15)0.0393 (14)−0.0001 (12)0.0229 (13)−0.0028 (12)
C380.0372 (16)0.0608 (19)0.0486 (17)0.0011 (13)0.0176 (14)−0.0057 (14)
O50.156 (8)0.119 (6)0.362 (16)−0.035 (5)0.172 (11)−0.060 (8)
C390.199 (13)0.188 (13)0.170 (11)−0.127 (10)0.142 (10)−0.112 (9)
O60.121 (3)0.224 (4)0.089 (2)0.080 (3)−0.002 (2)−0.051 (2)
Mn1—O22.111 (3)C19—C201.403 (6)
Mn1—N12.300 (2)C20—C211.351 (7)
Mn1—N22.458 (3)C21—C221.400 (5)
Mn1—N32.275 (3)C23—C241.440 (4)
Mn1—N42.287 (2)C25—C261.506 (4)
Mn1—O3i2.096 (2)C26—C311.404 (4)
S1—S22.0574 (12)C26—C271.389 (4)
S1—C321.795 (3)C27—C281.381 (6)
S2—C311.800 (3)C28—C291.369 (5)
O1—C251.232 (4)C29—C301.374 (5)
O2—C251.264 (4)C30—C311.401 (5)
O3—C381.230 (4)C32—C371.393 (4)
O4—C381.246 (4)C32—C331.393 (4)
O5—C391.211 (18)C33—C341.380 (5)
O5—H50.8500C34—C351.363 (6)
O6—H610.8500C35—C361.375 (5)
O6—H620.8500C36—C371.392 (4)
N1—C11.323 (5)C37—C381.508 (4)
N1—C121.352 (4)C1—H1A0.9300
N2—C111.358 (4)C2—H2A0.9300
N2—C101.324 (5)C3—H3A0.9300
N3—C131.332 (5)C5—H5A0.9300
N3—C241.356 (4)C6—H6A0.9300
N4—C221.323 (5)C8—H8A0.9300
N4—C231.349 (4)C9—H9A0.9300
C1—C21.393 (4)C10—H10A0.9300
C2—C31.358 (6)C13—H13A0.9300
C3—C41.384 (6)C14—H14A0.9300
C4—C51.427 (5)C15—H15A0.9300
C4—C121.412 (4)C17—H17A0.9300
C5—C61.331 (6)C18—H18A0.9300
C6—C71.429 (4)C20—H20A0.9300
C7—C111.405 (5)C21—H21A0.9300
C7—C81.396 (6)C22—H22A0.9300
C8—C91.355 (6)C27—H27A0.9300
C9—C101.394 (6)C28—H28A0.9300
C11—C121.435 (4)C29—H29A0.9300
C13—C141.395 (5)C30—H30A0.9300
C14—C151.350 (8)C33—H33A0.9300
C15—C161.402 (6)C34—H34A0.9300
C16—C171.445 (7)C35—H35A0.9300
C16—C241.410 (5)C36—H36A0.9300
C17—C181.332 (7)C39—H39C0.9600
C18—C191.419 (7)C39—H39A0.9600
C19—C231.412 (5)C39—H39B0.9600
O2—Mn1—N186.81 (9)C25—C26—C27119.2 (3)
O2—Mn1—N2156.27 (8)C25—C26—C31122.3 (2)
O2—Mn1—N3120.73 (9)C26—C27—C28122.0 (3)
O2—Mn1—N492.05 (10)C27—C28—C29118.9 (3)
O2—Mn1—O3i102.33 (9)C28—C29—C30121.1 (4)
N1—Mn1—N269.60 (9)C29—C30—C31120.4 (3)
N1—Mn1—N3148.28 (10)S2—C31—C26119.9 (2)
N1—Mn1—N492.29 (9)S2—C31—C30121.1 (2)
O3i—Mn1—N191.93 (9)C26—C31—C30119.0 (3)
N2—Mn1—N381.46 (9)S1—C32—C37120.0 (2)
N2—Mn1—N486.61 (9)C33—C32—C37118.5 (3)
O3i—Mn1—N281.61 (9)S1—C32—C33121.5 (2)
N3—Mn1—N472.79 (10)C32—C33—C34121.2 (3)
O3i—Mn1—N396.54 (10)C33—C34—C35120.3 (3)
O3i—Mn1—N4165.22 (11)C34—C35—C36119.4 (3)
S2—S1—C32105.04 (10)C35—C36—C37121.5 (3)
S1—S2—C31104.11 (11)C36—C37—C38117.6 (3)
Mn1—O2—C25119.6 (2)C32—C37—C36119.1 (3)
Mn1ii—O3—C38129.3 (2)C32—C37—C38123.3 (2)
C39—O5—H5112.00O3—C38—C37117.5 (3)
H61—O6—H62113.00O3—C38—O4124.3 (3)
Mn1—N1—C12118.6 (2)O4—C38—C37118.1 (3)
C1—N1—C12118.2 (2)C2—C1—H1A119.00
Mn1—N1—C1122.7 (2)N1—C1—H1A119.00
Mn1—N2—C11113.26 (19)C1—C2—H2A120.00
C10—N2—C11117.0 (3)C3—C2—H2A120.00
Mn1—N2—C10128.87 (19)C4—C3—H3A120.00
C13—N3—C24117.9 (3)C2—C3—H3A120.00
Mn1—N3—C13126.4 (2)C4—C5—H5A119.00
Mn1—N3—C24115.07 (19)C6—C5—H5A119.00
C22—N4—C23118.3 (3)C5—C6—H6A119.00
Mn1—N4—C22126.6 (2)C7—C6—H6A119.00
Mn1—N4—C23114.9 (2)C7—C8—H8A120.00
N1—C1—C2122.9 (3)C9—C8—H8A120.00
C1—C2—C3119.3 (4)C10—C9—H9A120.00
C2—C3—C4119.8 (3)C8—C9—H9A121.00
C3—C4—C12117.8 (3)N2—C10—H10A118.00
C3—C4—C5123.1 (3)C9—C10—H10A118.00
C5—C4—C12119.1 (3)N3—C13—H13A118.00
C4—C5—C6121.5 (3)C14—C13—H13A118.00
C5—C6—C7121.1 (3)C15—C14—H14A121.00
C6—C7—C8122.8 (4)C13—C14—H14A121.00
C6—C7—C11119.5 (3)C14—C15—H15A120.00
C8—C7—C11117.6 (3)C16—C15—H15A120.00
C7—C8—C9119.6 (4)C16—C17—H17A119.00
C8—C9—C10119.1 (4)C18—C17—H17A119.00
N2—C10—C9123.9 (3)C19—C18—H18A119.00
C7—C11—C12119.2 (3)C17—C18—H18A119.00
N2—C11—C7122.9 (3)C19—C20—H20A119.00
N2—C11—C12117.9 (3)C21—C20—H20A119.00
C4—C12—C11119.5 (3)C22—C21—H21A121.00
N1—C12—C4122.0 (3)C20—C21—H21A121.00
N1—C12—C11118.6 (2)N4—C22—H22A118.00
N3—C13—C14123.2 (4)C21—C22—H22A118.00
C13—C14—C15118.9 (4)C26—C27—H27A119.00
C14—C15—C16120.5 (4)C28—C27—H27A119.00
C17—C16—C24118.6 (3)C29—C28—H28A120.00
C15—C16—C17124.4 (4)C27—C28—H28A121.00
C15—C16—C24117.0 (3)C28—C29—H29A119.00
C16—C17—C18121.3 (4)C30—C29—H29A119.00
C17—C18—C19121.7 (5)C31—C30—H30A120.00
C20—C19—C23116.3 (4)C29—C30—H30A120.00
C18—C19—C20124.3 (4)C34—C33—H33A119.00
C18—C19—C23119.4 (4)C32—C33—H33A119.00
C19—C20—C21121.3 (4)C33—C34—H34A120.00
C20—C21—C22118.1 (4)C35—C34—H34A120.00
N4—C22—C21123.4 (4)C34—C35—H35A120.00
N4—C23—C24118.0 (3)C36—C35—H35A120.00
N4—C23—C19122.7 (3)C37—C36—H36A119.00
C19—C23—C24119.3 (3)C35—C36—H36A119.00
N3—C24—C23117.9 (3)O5—C39—H39B109.00
C16—C24—C23119.7 (3)O5—C39—H39C109.00
N3—C24—C16122.5 (3)O5—C39—H39A109.00
O2—C25—C26117.1 (3)H39A—C39—H39C110.00
O1—C25—O2124.2 (3)H39B—C39—H39C109.00
O1—C25—C26118.7 (3)H39A—C39—H39B109.00
C27—C26—C31118.5 (3)
N1—Mn1—O2—C25−163.8 (2)N1—C1—C2—C32.7 (5)
N2—Mn1—O2—C25−157.9 (2)C1—C2—C3—C4−2.4 (5)
N3—Mn1—O2—C25−0.5 (2)C2—C3—C4—C5−179.1 (3)
N4—Mn1—O2—C25−71.6 (2)C2—C3—C4—C120.0 (5)
O3i—Mn1—O2—C25104.9 (2)C5—C4—C12—C112.0 (4)
O2—Mn1—N1—C11.1 (2)C3—C4—C5—C6178.0 (3)
O2—Mn1—N1—C12−171.0 (2)C3—C4—C12—C11−177.2 (3)
N2—Mn1—N1—C1−176.4 (3)C5—C4—C12—N1−178.5 (3)
N2—Mn1—N1—C1211.53 (18)C12—C4—C5—C6−1.1 (5)
N3—Mn1—N1—C1−151.0 (2)C3—C4—C12—N12.4 (4)
N3—Mn1—N1—C1237.0 (3)C4—C5—C6—C7−0.4 (5)
N4—Mn1—N1—C1−90.9 (2)C5—C6—C7—C111.0 (5)
N4—Mn1—N1—C1297.1 (2)C5—C6—C7—C8−178.0 (3)
O3i—Mn1—N1—C1103.3 (2)C6—C7—C8—C9178.4 (3)
O3i—Mn1—N1—C12−68.8 (2)C8—C7—C11—C12178.9 (3)
O2—Mn1—N2—C10173.1 (2)C6—C7—C11—N2−179.2 (3)
O2—Mn1—N2—C11−18.3 (3)C8—C7—C11—N2−0.1 (4)
N1—Mn1—N2—C10179.4 (3)C6—C7—C11—C12−0.2 (4)
N1—Mn1—N2—C11−11.92 (17)C11—C7—C8—C9−0.6 (4)
N3—Mn1—N2—C1012.6 (2)C7—C8—C9—C100.7 (5)
N3—Mn1—N2—C11−178.72 (19)C8—C9—C10—N20.0 (5)
N4—Mn1—N2—C1085.7 (3)C7—C11—C12—C4−1.3 (4)
N4—Mn1—N2—C11−105.63 (19)C7—C11—C12—N1179.1 (2)
O3i—Mn1—N2—C10−85.3 (3)N2—C11—C12—C4177.8 (2)
O3i—Mn1—N2—C1183.31 (19)N2—C11—C12—N1−1.8 (4)
O2—Mn1—N3—C1397.3 (3)N3—C13—C14—C151.0 (6)
O2—Mn1—N3—C24−92.0 (2)C13—C14—C15—C160.1 (6)
N1—Mn1—N3—C13−115.8 (3)C14—C15—C16—C17178.1 (4)
N1—Mn1—N3—C2455.0 (3)C14—C15—C16—C24−0.7 (6)
N2—Mn1—N3—C13−91.8 (3)C15—C16—C17—C18−178.6 (4)
N2—Mn1—N3—C2479.0 (2)C15—C16—C24—N30.4 (5)
N4—Mn1—N3—C13179.2 (3)C15—C16—C24—C23−180.0 (3)
N4—Mn1—N3—C24−10.1 (2)C17—C16—C24—C231.2 (5)
O3i—Mn1—N3—C13−11.3 (3)C17—C16—C24—N3−178.4 (3)
O3i—Mn1—N3—C24159.5 (2)C24—C16—C17—C180.1 (6)
O2—Mn1—N4—C22−54.1 (3)C16—C17—C18—C19−0.8 (7)
O2—Mn1—N4—C23131.6 (2)C17—C18—C19—C20178.5 (5)
N1—Mn1—N4—C2232.8 (3)C17—C18—C19—C230.2 (7)
N1—Mn1—N4—C23−141.5 (2)C18—C19—C20—C21−177.0 (5)
N2—Mn1—N4—C22102.2 (3)C18—C19—C23—N4179.1 (4)
N2—Mn1—N4—C23−72.1 (2)C23—C19—C20—C211.3 (7)
N3—Mn1—N4—C22−175.7 (3)C20—C19—C23—C24−177.3 (4)
N3—Mn1—N4—C2310.0 (2)C18—C19—C23—C241.1 (6)
O2—Mn1—O3i—C38i−47.1 (3)C20—C19—C23—N40.7 (6)
N1—Mn1—O3i—C38i−134.3 (3)C19—C20—C21—C22−2.1 (7)
N2—Mn1—O3i—C38i156.7 (3)C20—C21—C22—N41.1 (7)
N3—Mn1—O3i—C38i76.4 (3)C19—C23—C24—N3177.9 (3)
C32—S1—S2—C31−94.30 (13)C19—C23—C24—C16−1.8 (5)
S2—S1—C32—C37178.4 (2)N4—C23—C24—C16−179.9 (3)
S2—S1—C32—C33−5.0 (3)N4—C23—C24—N3−0.2 (4)
S1—S2—C31—C26−175.86 (18)O1—C25—C26—C311.8 (4)
S1—S2—C31—C303.7 (2)O2—C25—C26—C271.0 (4)
Mn1—O2—C25—C26175.25 (16)O2—C25—C26—C31−177.9 (2)
Mn1—O2—C25—O1−4.4 (4)O1—C25—C26—C27−179.3 (3)
Mn1ii—O3—C38—C37−175.79 (19)C25—C26—C31—S2−3.5 (3)
Mn1ii—O3—C38—O48.9 (5)C25—C26—C31—C30177.0 (2)
C1—N1—C12—C4−2.2 (4)C31—C26—C27—C280.6 (4)
C12—N1—C1—C2−0.4 (4)C25—C26—C27—C28−178.4 (3)
Mn1—N1—C12—C4170.3 (2)C27—C26—C31—S2177.6 (2)
Mn1—N1—C12—C11−10.2 (3)C27—C26—C31—C30−1.9 (4)
C1—N1—C12—C11177.4 (3)C26—C27—C28—C290.8 (5)
Mn1—N1—C1—C2−172.5 (2)C27—C28—C29—C30−0.8 (5)
Mn1—N2—C11—C1211.6 (3)C28—C29—C30—C31−0.7 (5)
Mn1—N2—C10—C9167.6 (2)C29—C30—C31—C262.0 (4)
C11—N2—C10—C9−0.7 (4)C29—C30—C31—S2−177.5 (2)
C10—N2—C11—C12−178.3 (2)S1—C32—C37—C36177.6 (2)
Mn1—N2—C11—C7−169.3 (2)S1—C32—C37—C38−0.2 (4)
C10—N2—C11—C70.8 (4)C33—C32—C37—C360.8 (4)
Mn1—N3—C24—C16−171.0 (3)C33—C32—C37—C38−177.0 (3)
C13—N3—C24—C23−179.1 (3)C37—C32—C33—C34−1.0 (5)
Mn1—N3—C24—C239.3 (3)S1—C32—C33—C34−177.7 (3)
Mn1—N3—C13—C14169.3 (3)C32—C33—C34—C350.0 (6)
C13—N3—C24—C160.6 (5)C33—C34—C35—C361.1 (6)
C24—N3—C13—C14−1.3 (5)C34—C35—C36—C37−1.2 (5)
C22—N4—C23—C24176.3 (3)C35—C36—C37—C38178.2 (3)
Mn1—N4—C23—C19173.1 (3)C35—C36—C37—C320.3 (5)
Mn1—N4—C22—C21−173.3 (3)C32—C37—C38—O3−13.8 (4)
Mn1—N4—C23—C24−8.9 (4)C36—C37—C38—O4−16.1 (4)
C23—N4—C22—C210.9 (6)C32—C37—C38—O4161.8 (3)
C22—N4—C23—C19−1.7 (5)C36—C37—C38—O3168.4 (3)
D—H···AD—HH···AD···AD—H···A
O5—H5···O60.851.942.696 (10)148
O6—H61···O4i0.851.902.746 (4)177
O6—H62···O10.852.432.873 (4)114
C1—H1A···O20.932.473.062 (4)122
C2—H2A···O4iii0.932.473.321 (5)152
C8—H8A···O5i0.932.573.438 (13)156
C21—H21A···O4iv0.932.423.291 (5)155
C27—H27A···O20.932.432.759 (5)101
C30—H30A···S10.932.583.129 (3)118
C33—H33A···S20.932.613.161 (3)119
C36—H36A···O40.932.452.762 (4)100
C3—H3A···Cg1iii0.932.943.795 (39)153
C6—H6A···Cg2v0.932.853.698 (27)152
C35—H35A···Cg3iv0.932.853.724 (31)156
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O5—H5⋯O60.851.942.696 (10)148
O6—H61⋯O4i0.851.902.746 (4)177
O6—H62⋯O10.852.432.873 (4)114
C1—H1A⋯O20.932.473.062 (4)122
C2—H2A⋯O4ii0.932.473.321 (5)152
C8—H8A⋯O5i0.932.573.438 (13)156
C21—H21A⋯O4iii0.932.423.291 (5)155
C27—H27A⋯O20.932.432.759 (5)101
C30—H30A⋯S10.932.583.129 (3)118
C33—H33A⋯S20.932.613.161 (3)119
C36—H36A⋯O40.932.452.762 (4)100
C3—H3A⋯Cg1ii0.932.943.795 (39)153
C6—H6A⋯Cg2iv0.932.853.698 (27)152
C35—H35A⋯Cg3iii0.932.853.724 (31)156

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) . Cg1, Cg2 and Cg3 are the centroids of the C32–C37, C19–C23/N4 and C26–C31 rings, respectively.

  6 in total

1.  A short history of SHELX.

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

2.  Kinetic gate-opening process in a flexible porous coordination polymer.

Authors:  Daisuke Tanaka; Keiji Nakagawa; Masakazu Higuchi; Satoshi Horike; Yoshiki Kubota; Tatsuo C Kobayashi; Masaki Takata; Susumu Kitagawa
Journal:  Angew Chem Int Ed Engl       Date:  2008       Impact factor: 15.336

3.  Reactions of 2-mercaptobenzoic acid with divalent alkaline earth metal ions: synthesis, spectral studies, and single-crystal X-ray structures of calcium, strontium, and barium complexes of 2,2'-dithiobis(benzoic acid).

Authors:  R Murugavel; K Baheti; G Anantharaman
Journal:  Inorg Chem       Date:  2001-12-31       Impact factor: 5.165

4.  Hydrothermal synthesis and magnetic properties of novel Mn(II) and Zn(II) materials with thiolato-carboxylate donor ligand frameworks.

Authors:  Simon M Humphrey; Richard A Mole; Jeremy M Rawson; Paul T Wood
Journal:  Dalton Trans       Date:  2004-05-06       Impact factor: 4.390

5.  Poly[[diaqua-bis(μ(2)-4,4'-bipyridine)-manganese(II)] bis-[2-(2-carboxy-phenyl-di-sulfanyl)benzoate]].

Authors:  Min Hu; Song-Tao Ma; Liang-Qi Guo; Shao-Ming Fang
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-04-22

6.  Syntheses, structures, photoluminescence, and theoretical studies of d(10) metal complexes of 2,2'-dihydroxy-[1,1']binaphthalenyl-3,3'-dicarboxylate.

Authors:  Shao-Liang Zheng; Jin-Hua Yang; Xiao-Lan Yu; Xiao-Ming Chen; Wing-Tak Wong
Journal:  Inorg Chem       Date:  2004-01-26       Impact factor: 5.165
  6 in total
  2 in total

1.  Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanedi-yl)]dibenzoate.

Authors:  Xiaoming Hu; Jianghua Yu; Limin Yuan
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-06-16

2.  Bis(μ-2,2'-disulfanediyldibenzoato)bis-[aqua-(2,2'-bipyridine)-nickel(II)].

Authors:  Zhengming Liu; Botao Qu; Jianghua Yu; Limin Yuan; Wenlong Liu
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-11-13
  2 in total

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