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In poly[[μ3-2,2′-(disulfane­diyl)dibenzo­ato-κ5O:O,O′:O′′,O′′′](1,10-phenanthroline-κ2N,N′)cadmium(II)], [Cd(C14H8O4S2)(C12H8N2)]n, the asymmetric unit contains one CdII cation, one 2,2′-(disulfane­diyl)dibenzoate anion (denoted dtdb2−) and one 1,10-phenanthroline ligand (denoted phen). Each CdII centre is seven-coordinated by five O atoms of bridging/chelating carboxyl­ate groups from three dtdb2− ligands and by two N atoms from one phen ligand, forming a distorted penta­gonal–bipyramidal geometry. The CdII cations are bridged by dtdb2− anions to give a two-dimensional (4,4) layer. The layers are stacked to generate a three-dimensional supra­molecular architecture via a combination of aromatic C—H...π and π–π inter­actions. The thermogravimetric and luminescence properties of this compound were also investigated.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229614009036/bg3177sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229614009036/bg3177Isup2.hkl
Contains datablock I

CCDC reference: 998714

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXL2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008); molecular graphics: XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009).

Poly[[µ3-2,2'-(disulfanediyl)dibenzoato-κ5O,O':O:O'',O'''](1,10-phenanthroline-κ2N,N')cadmium(II)] top
Crystal data top
[Cd(C14H8O4S2)(C12H8N2)]F(000) = 1192
Mr = 596.93Dx = 1.738 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 12.2769 (18) ÅCell parameters from 2808 reflections
b = 12.4664 (18) Åθ = 2.4–22.6°
c = 16.5885 (17) ŵ = 1.18 mm1
β = 116.011 (8)°T = 296 K
V = 2281.7 (5) Å3Block, yellow
Z = 40.35 × 0.32 × 0.26 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer
3438 reflections with I > 2σ(I)
φ and ω scansRint = 0.065
Absorption correction: multi-scan
(SADABS; Bruker, 2003)
θmax = 27.5°, θmin = 2.1°
Tmin = 0.669, Tmax = 0.736h = 1515
19431 measured reflectionsk = 1616
5170 independent reflectionsl = 2121
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040H-atom parameters constrained
wR(F2) = 0.079 w = 1/[σ2(Fo2) + (0.0262P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
5170 reflectionsΔρmax = 1.09 e Å3
316 parametersΔρmin = 0.76 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.56781 (2)0.37057 (2)0.48691 (2)0.03269 (9)
C10.3439 (3)0.4225 (3)0.3500 (2)0.0299 (8)
C20.2331 (3)0.4640 (3)0.2727 (2)0.0302 (8)
C30.2190 (3)0.5756 (3)0.2595 (3)0.0391 (9)
H30.27700.62110.30040.047*
C40.1218 (4)0.6191 (3)0.1880 (3)0.0491 (11)
H40.11360.69310.18110.059*
C50.0369 (4)0.5523 (4)0.1266 (3)0.0536 (12)
H50.02770.58150.07700.064*
C60.0460 (3)0.4426 (3)0.1373 (3)0.0441 (10)
H60.01330.39870.09580.053*
C70.1435 (3)0.3968 (3)0.2102 (2)0.0318 (9)
C80.0050 (3)0.1659 (3)0.0401 (2)0.0336 (9)
C90.0982 (4)0.1864 (3)0.0278 (3)0.0457 (11)
H90.16400.22010.07330.055*
C100.1053 (4)0.1581 (3)0.0501 (3)0.0497 (12)
H100.17500.17340.05680.060*
C110.0093 (4)0.1071 (3)0.1180 (3)0.0477 (11)
H110.01500.08500.16950.057*
C120.0949 (4)0.0894 (3)0.1086 (3)0.0414 (10)
H120.16080.05750.15550.050*
C130.1047 (3)0.1176 (3)0.0312 (3)0.0336 (9)
C140.2222 (4)0.0999 (3)0.0262 (3)0.0372 (9)
C150.4586 (4)0.3057 (3)0.6277 (3)0.0489 (11)
H150.42460.37390.61470.059*
C160.4465 (4)0.2447 (4)0.6951 (3)0.0547 (12)
H160.40590.27230.72650.066*
C170.4955 (4)0.1452 (4)0.7130 (3)0.0587 (13)
H170.48880.10430.75760.070*
C180.5560 (4)0.1024 (3)0.6655 (3)0.0460 (11)
C190.6044 (4)0.0029 (4)0.6794 (3)0.0604 (13)
H190.60190.04470.72500.072*
C200.6535 (4)0.0433 (4)0.6284 (3)0.0607 (13)
H200.68240.11340.63800.073*
C210.6626 (3)0.0191 (3)0.5590 (3)0.0438 (10)
C220.7107 (4)0.0205 (3)0.5029 (3)0.0568 (13)
H220.73820.09090.50930.068*
C230.7178 (4)0.0433 (4)0.4388 (3)0.0561 (12)
H230.75000.01750.40120.067*
C240.6752 (4)0.1491 (3)0.4307 (3)0.0491 (11)
H240.68250.19350.38830.059*
C250.6190 (3)0.1250 (3)0.5449 (2)0.0357 (9)
C260.5633 (3)0.1676 (3)0.5985 (2)0.0350 (9)
N10.5169 (3)0.2688 (2)0.5820 (2)0.0384 (8)
N20.6249 (3)0.1888 (2)0.4807 (2)0.0385 (8)
O10.4166 (2)0.48925 (19)0.40639 (16)0.0376 (6)
O20.3674 (2)0.3254 (2)0.35609 (17)0.0469 (7)
O30.2242 (2)0.1116 (2)0.04813 (18)0.0452 (7)
O40.3168 (2)0.0780 (2)0.09561 (19)0.0539 (8)
S10.15415 (9)0.25442 (8)0.22761 (7)0.0419 (3)
S20.01405 (9)0.19553 (8)0.14316 (7)0.0425 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02738 (15)0.02949 (14)0.03658 (17)0.00379 (13)0.00977 (12)0.00325 (13)
C10.026 (2)0.034 (2)0.031 (2)0.0005 (17)0.0135 (18)0.0019 (17)
C20.030 (2)0.035 (2)0.026 (2)0.0041 (17)0.0124 (17)0.0040 (16)
C30.035 (2)0.035 (2)0.040 (2)0.0004 (18)0.0090 (19)0.0019 (18)
C40.051 (3)0.032 (2)0.054 (3)0.011 (2)0.013 (2)0.013 (2)
C50.039 (3)0.053 (3)0.051 (3)0.007 (2)0.003 (2)0.014 (2)
C60.031 (2)0.048 (3)0.036 (2)0.0033 (19)0.0003 (19)0.0026 (19)
C70.026 (2)0.037 (2)0.028 (2)0.0023 (16)0.0075 (17)0.0030 (16)
C80.036 (2)0.0262 (19)0.039 (2)0.0013 (17)0.0169 (19)0.0013 (16)
C90.031 (2)0.045 (3)0.059 (3)0.0067 (19)0.019 (2)0.003 (2)
C100.048 (3)0.049 (3)0.068 (3)0.006 (2)0.040 (3)0.010 (2)
C110.057 (3)0.043 (3)0.053 (3)0.005 (2)0.034 (3)0.001 (2)
C120.047 (3)0.035 (2)0.038 (2)0.0004 (19)0.015 (2)0.0003 (18)
C130.034 (2)0.026 (2)0.040 (2)0.0020 (17)0.0158 (18)0.0047 (17)
C140.035 (2)0.030 (2)0.039 (2)0.0009 (17)0.009 (2)0.0019 (17)
C150.046 (3)0.046 (3)0.061 (3)0.010 (2)0.029 (2)0.014 (2)
C160.056 (3)0.069 (3)0.052 (3)0.014 (3)0.035 (3)0.011 (2)
C170.060 (3)0.073 (4)0.042 (3)0.016 (3)0.022 (2)0.003 (2)
C180.049 (3)0.045 (3)0.037 (2)0.006 (2)0.012 (2)0.0063 (19)
C190.069 (3)0.044 (3)0.053 (3)0.001 (2)0.012 (3)0.018 (2)
C200.062 (3)0.037 (3)0.064 (3)0.007 (2)0.010 (3)0.011 (2)
C210.030 (2)0.032 (2)0.051 (3)0.0000 (18)0.001 (2)0.000 (2)
C220.041 (3)0.038 (3)0.080 (4)0.006 (2)0.016 (3)0.011 (2)
C230.050 (3)0.056 (3)0.069 (3)0.002 (2)0.033 (3)0.011 (3)
C240.046 (3)0.048 (3)0.062 (3)0.004 (2)0.032 (2)0.007 (2)
C250.031 (2)0.0297 (19)0.039 (2)0.0044 (18)0.0079 (18)0.0023 (18)
C260.031 (2)0.030 (2)0.035 (2)0.0040 (17)0.0065 (18)0.0008 (17)
N10.039 (2)0.0355 (19)0.042 (2)0.0018 (15)0.0191 (17)0.0005 (15)
N20.038 (2)0.0350 (19)0.043 (2)0.0042 (15)0.0178 (17)0.0036 (16)
O10.0293 (15)0.0313 (14)0.0378 (15)0.0026 (12)0.0014 (12)0.0058 (12)
O20.0407 (17)0.0337 (16)0.0443 (17)0.0033 (13)0.0017 (14)0.0014 (13)
O30.0313 (16)0.0643 (19)0.0405 (17)0.0072 (13)0.0164 (14)0.0034 (14)
O40.0278 (16)0.079 (2)0.0472 (18)0.0076 (15)0.0094 (14)0.0130 (16)
S10.0367 (6)0.0339 (6)0.0409 (6)0.0037 (4)0.0039 (5)0.0009 (5)
S20.0370 (6)0.0472 (6)0.0416 (6)0.0125 (5)0.0157 (5)0.0083 (5)
Geometric parameters (Å, º) top
Cd1—O12.290 (2)C13—C141.498 (5)
Cd1—O3i2.308 (3)C14—O31.252 (4)
Cd1—N12.314 (3)C14—O41.256 (4)
Cd1—N22.388 (3)C15—N11.332 (5)
Cd1—O1ii2.434 (2)C15—C161.413 (6)
Cd1—O4i2.448 (3)C15—H150.9300
Cd1—O22.529 (3)C16—C171.353 (6)
C1—O21.237 (4)C16—H160.9300
C1—O11.277 (4)C17—C181.404 (6)
C1—C21.495 (5)C17—H170.9300
C2—C31.407 (5)C18—C261.411 (5)
C2—C71.410 (5)C18—C191.418 (6)
C3—C41.372 (5)C19—C201.334 (6)
C3—H30.9300C19—H190.9300
C4—C51.374 (5)C20—C211.433 (6)
C4—H40.9300C20—H200.9300
C5—C61.377 (5)C21—C221.393 (6)
C5—H50.9300C21—C251.405 (5)
C6—C71.396 (5)C22—C231.361 (6)
C6—H60.9300C22—H220.9300
C7—S11.794 (4)C23—C241.403 (5)
C8—C91.392 (5)C23—H230.9300
C8—C131.410 (5)C24—N21.328 (5)
C8—S21.800 (4)C24—H240.9300
C9—C101.378 (6)C25—N21.356 (5)
C9—H90.9300C25—C261.439 (5)
C10—C111.377 (6)C26—N11.362 (4)
C10—H100.9300O1—Cd1ii2.434 (2)
C11—C121.373 (5)O3—Cd1iii2.308 (3)
C11—H110.9300O4—Cd1iii2.448 (3)
C12—C131.387 (5)S1—S22.0563 (14)
C12—H120.9300
O1—Cd1—O3i130.69 (9)C11—C12—H12119.1
O1—Cd1—N1111.08 (10)C13—C12—H12119.1
O3i—Cd1—N1109.28 (10)C12—C13—C8119.3 (4)
O1—Cd1—N2140.02 (10)C12—C13—C14119.4 (3)
O3i—Cd1—N279.71 (10)C8—C13—C14121.3 (4)
N1—Cd1—N271.40 (11)O3—C14—O4121.3 (4)
O1—Cd1—O1ii75.26 (9)O3—C14—C13118.2 (3)
O3i—Cd1—O1ii83.78 (9)O4—C14—C13120.4 (4)
N1—Cd1—O1ii81.75 (10)O3—C14—Cd1iii58.3 (2)
N2—Cd1—O1ii141.41 (9)O4—C14—Cd1iii64.7 (2)
O1—Cd1—O4i91.41 (9)C13—C14—Cd1iii163.6 (2)
O3i—Cd1—O4i54.61 (9)N1—C15—C16122.2 (4)
N1—Cd1—O4i157.00 (10)N1—C15—H15118.9
N2—Cd1—O4i88.40 (10)C16—C15—H15118.9
O1ii—Cd1—O4i109.75 (10)C17—C16—C15118.4 (4)
O1—Cd1—O253.73 (8)C17—C16—H16120.8
O3i—Cd1—O2150.62 (10)C15—C16—H16120.8
N1—Cd1—O290.64 (10)C16—C17—C18121.2 (4)
N2—Cd1—O286.87 (9)C16—C17—H17119.4
O1ii—Cd1—O2121.35 (8)C18—C17—H17119.4
O4i—Cd1—O299.35 (9)C17—C18—C26117.1 (4)
O1—Cd1—C14i115.00 (10)C17—C18—C19123.2 (4)
O3i—Cd1—C14i27.48 (10)C26—C18—C19119.6 (4)
N1—Cd1—C14i132.93 (11)C20—C19—C18121.4 (4)
N2—Cd1—C14i79.51 (11)C20—C19—H19119.3
O1ii—Cd1—C14i100.74 (10)C18—C19—H19119.3
O4i—Cd1—C14i27.63 (10)C19—C20—C21121.4 (4)
O2—Cd1—C14i124.36 (11)C19—C20—H20119.3
O2—C1—O1121.0 (3)C21—C20—H20119.3
O2—C1—C2120.0 (3)C22—C21—C25117.6 (4)
O1—C1—C2118.9 (3)C22—C21—C20123.3 (4)
C3—C2—C7118.0 (3)C25—C21—C20119.0 (4)
C3—C2—C1118.7 (3)C23—C22—C21120.4 (4)
C7—C2—C1123.3 (3)C23—C22—H22119.8
C4—C3—C2121.8 (4)C21—C22—H22119.8
C4—C3—H3119.1C22—C23—C24118.4 (4)
C2—C3—H3119.1C22—C23—H23120.8
C3—C4—C5119.4 (4)C24—C23—H23120.8
C3—C4—H4120.3N2—C24—C23123.1 (4)
C5—C4—H4120.3N2—C24—H24118.4
C4—C5—C6120.9 (4)C23—C24—H24118.4
C4—C5—H5119.5N2—C25—C21122.2 (4)
C6—C5—H5119.5N2—C25—C26118.2 (3)
C5—C6—C7120.6 (4)C21—C25—C26119.6 (4)
C5—C6—H6119.7N1—C26—C18121.7 (4)
C7—C6—H6119.7N1—C26—C25119.2 (3)
C6—C7—C2119.3 (3)C18—C26—C25119.1 (4)
C6—C7—S1121.2 (3)C15—N1—C26119.2 (3)
C2—C7—S1119.4 (3)C15—N1—Cd1124.9 (3)
C9—C8—C13117.8 (4)C26—N1—Cd1115.5 (2)
C9—C8—S2122.7 (3)C24—N2—C25118.2 (3)
C13—C8—S2119.5 (3)C24—N2—Cd1127.3 (3)
C10—C9—C8121.7 (4)C25—N2—Cd1113.9 (2)
C10—C9—H9119.1C1—O1—Cd197.6 (2)
C8—C9—H9119.1C1—O1—Cd1ii143.8 (2)
C11—C10—C9120.1 (4)Cd1—O1—Cd1ii104.74 (9)
C11—C10—H10120.0C1—O2—Cd187.5 (2)
C9—C10—H10120.0C14—O3—Cd1iii94.2 (2)
C12—C11—C10119.2 (4)C14—O4—Cd1iii87.6 (2)
C12—C11—H11120.4C7—S1—S2105.25 (12)
C10—C11—H11120.4C8—S2—S1104.99 (13)
C11—C12—C13121.8 (4)
O2—C1—C2—C3169.8 (4)C20—C21—C22—C23179.4 (4)
O1—C1—C2—C36.4 (5)C21—C22—C23—C240.2 (7)
O2—C1—C2—C78.1 (5)C22—C23—C24—N22.2 (7)
O1—C1—C2—C7175.8 (3)C22—C21—C25—N21.4 (6)
C7—C2—C3—C40.5 (6)C20—C21—C25—N2179.8 (4)
C1—C2—C3—C4177.5 (4)C22—C21—C25—C26177.1 (4)
C2—C3—C4—C51.1 (6)C20—C21—C25—C261.7 (5)
C3—C4—C5—C62.0 (7)C17—C18—C26—N11.8 (6)
C4—C5—C6—C71.3 (7)C19—C18—C26—N1179.2 (4)
C5—C6—C7—C20.2 (6)C17—C18—C26—C25176.7 (4)
C5—C6—C7—S1177.7 (3)C19—C18—C26—C250.6 (6)
C3—C2—C7—C61.1 (5)N2—C25—C26—N11.2 (5)
C1—C2—C7—C6176.8 (3)C21—C25—C26—N1177.4 (3)
C3—C2—C7—S1176.9 (3)N2—C25—C26—C18179.8 (3)
C1—C2—C7—S15.3 (5)C21—C25—C26—C181.3 (5)
C13—C8—C9—C101.9 (6)C16—C15—N1—C262.2 (6)
S2—C8—C9—C10176.7 (3)C16—C15—N1—Cd1169.9 (3)
C8—C9—C10—C110.7 (6)C18—C26—N1—C152.9 (5)
C9—C10—C11—C122.9 (6)C25—C26—N1—C15175.7 (3)
C10—C11—C12—C132.5 (6)C18—C26—N1—Cd1170.0 (3)
C11—C12—C13—C80.1 (6)C25—C26—N1—Cd111.5 (4)
C11—C12—C13—C14177.8 (3)C23—C24—N2—C252.7 (6)
C9—C8—C13—C122.2 (5)C23—C24—N2—Cd1172.8 (3)
S2—C8—C13—C12176.4 (3)C21—C25—N2—C240.8 (5)
C9—C8—C13—C14175.6 (3)C26—C25—N2—C24179.4 (3)
S2—C8—C13—C145.8 (5)C21—C25—N2—Cd1172.2 (3)
C12—C13—C14—O3170.1 (3)C26—C25—N2—Cd19.2 (4)
C8—C13—C14—O312.1 (5)O2—C1—O1—Cd13.8 (4)
C12—C13—C14—O412.7 (5)C2—C1—O1—Cd1172.3 (3)
C8—C13—C14—O4165.2 (3)O2—C1—O1—Cd1ii124.4 (4)
C12—C13—C14—Cd1iii116.7 (10)C2—C1—O1—Cd1ii59.5 (5)
C8—C13—C14—Cd1iii61.2 (11)O1—C1—O2—Cd13.4 (3)
N1—C15—C16—C170.5 (6)C2—C1—O2—Cd1172.6 (3)
C15—C16—C17—C180.5 (7)O4—C14—O3—Cd1iii15.7 (4)
C16—C17—C18—C260.1 (6)C13—C14—O3—Cd1iii161.5 (3)
C16—C17—C18—C19177.4 (4)O3—C14—O4—Cd1iii14.8 (4)
C17—C18—C19—C20175.0 (4)C13—C14—O4—Cd1iii162.4 (3)
C26—C18—C19—C202.2 (7)C6—C7—S1—S213.2 (3)
C18—C19—C20—C211.8 (7)C2—C7—S1—S2164.8 (3)
C19—C20—C21—C22178.6 (4)C9—C8—S2—S12.2 (3)
C19—C20—C21—C250.1 (6)C13—C8—S2—S1176.3 (3)
C25—C21—C22—C231.8 (6)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y+1, z+1; (iii) x1, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C6—H6···S20.932.653.178 (4)117
C9—H9···S10.932.653.191 (5)118
 

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