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In the structure of the title compound, [Cd(SO4)(C12H8N2)2]·C2H6O2, the [Cd(SO4)(C12H8N2)2] and C2H6O2 entities are connected by hydrogen bonding. The formula unit lies on a special position of site symmetry 2. The CdII centre is coordinated by four N atoms from two chelating 1,10-phenanthroline ligands and two O atoms from the bidentate sulfate ligand in a distorted octa­hedral geometry. The two chelating NCCN groups subtend a dihedral angle of 74.50 (9)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806010592/ng2021sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806010592/ng2021Isup2.hkl
Contains datablock I

CCDC reference: 605136

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.031
  • wR factor = 0.077
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O1 .. 16.50 su
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Bis(1,10-phenanthroline-κ2N,N')(sulfato- κ2O,O')cadmium(II) 1,2-ethanediol solvate top
Crystal data top
[Cd(SO4)(C12H8N2)2]·C2H6O2F(000) = 1272
Mr = 630.94Dx = 1.682 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 18.022 (2) ÅCell parameters from 3452 reflections
b = 12.1978 (14) Åθ = 3.2–27.5°
c = 13.2366 (15) ŵ = 1.01 mm1
β = 121.115 (2)°T = 293 K
V = 2491.2 (5) Å3Block, pale-yellow
Z = 40.35 × 0.29 × 0.20 mm
Data collection top
Bruker SMART CCD 1K area-detector
diffractometer
3101 independent reflections
Radiation source: fine-focus sealed tube2710 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2412
Tmin = 0.719, Tmax = 0.823k = 1616
8598 measured reflectionsl = 1717
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.077H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0348P)2 + 1.3354P]
where P = (Fo2 + 2Fc2)/3
3101 reflections(Δ/σ)max = 0.001
173 parametersΔρmax = 0.49 e Å3
12 restraintsΔρmin = 0.35 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*/Ueq
Cd10.50000.68715 (2)0.25000.03350 (10)
S10.50000.44572 (6)0.25000.02955 (17)
N20.60679 (14)0.80245 (15)0.39265 (19)0.0347 (5)
O20.57667 (12)0.37764 (16)0.29145 (18)0.0476 (5)
O10.48849 (13)0.51948 (16)0.15375 (16)0.0482 (5)
C40.72996 (17)0.82525 (19)0.2418 (2)0.0359 (5)
C110.66922 (16)0.83380 (18)0.3707 (2)0.0305 (5)
N10.59864 (14)0.72769 (17)0.19176 (19)0.0356 (4)
C10.59493 (19)0.6901 (2)0.0950 (3)0.0433 (6)
H1A0.54960.64370.04550.052*
C120.66481 (16)0.79502 (18)0.2644 (2)0.0313 (5)
C70.73898 (17)0.90134 (19)0.4483 (2)0.0360 (5)
C60.80368 (18)0.9301 (2)0.4218 (2)0.0431 (6)
H6A0.84950.97480.47360.052*
C100.6118 (2)0.8378 (2)0.4911 (2)0.0430 (6)
H10A0.56880.81700.50620.052*
C30.7235 (2)0.7837 (2)0.1379 (3)0.0451 (6)
H3A0.76530.80170.11950.054*
C50.79974 (18)0.8935 (2)0.3228 (2)0.0445 (6)
H5A0.84280.91310.30740.053*
C80.7417 (2)0.9363 (2)0.5518 (2)0.0449 (6)
H8A0.78660.98100.60570.054*
C20.6561 (2)0.7172 (2)0.0646 (3)0.0489 (7)
H2B0.65090.69040.00450.059*
C90.6788 (2)0.9048 (2)0.5726 (2)0.0483 (7)
H9A0.68030.92760.64070.058*
O30.5490 (2)0.1707 (2)0.1850 (3)0.0854 (9)
H30.54690.22990.21280.128*
C130.5394 (4)0.0875 (3)0.2471 (5)0.0972 (14)
H13A0.58870.08940.32720.117*
H13B0.54190.01850.21250.117*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03050 (15)0.03271 (14)0.04268 (16)0.0000.02275 (12)0.000
S10.0248 (4)0.0307 (4)0.0319 (4)0.0000.0138 (3)0.000
N20.0369 (12)0.0342 (11)0.0384 (11)0.0013 (9)0.0233 (10)0.0006 (8)
O20.0368 (11)0.0480 (11)0.0610 (12)0.0110 (8)0.0274 (10)0.0081 (9)
O10.0569 (13)0.0443 (10)0.0405 (10)0.0012 (9)0.0231 (10)0.0085 (8)
C40.0335 (13)0.0369 (13)0.0416 (13)0.0025 (10)0.0225 (11)0.0090 (10)
C110.0316 (12)0.0272 (11)0.0336 (11)0.0030 (9)0.0176 (10)0.0049 (9)
N10.0338 (11)0.0382 (11)0.0403 (11)0.0037 (9)0.0231 (10)0.0045 (9)
C10.0431 (16)0.0474 (15)0.0453 (15)0.0064 (12)0.0270 (13)0.0110 (12)
C120.0302 (12)0.0306 (11)0.0348 (12)0.0014 (9)0.0181 (11)0.0031 (9)
C70.0360 (14)0.0313 (11)0.0345 (12)0.0013 (10)0.0137 (11)0.0039 (10)
C60.0327 (14)0.0400 (14)0.0445 (14)0.0081 (11)0.0114 (12)0.0044 (11)
C100.0513 (17)0.0429 (14)0.0449 (15)0.0010 (12)0.0319 (14)0.0011 (11)
C30.0474 (17)0.0511 (15)0.0517 (16)0.0027 (13)0.0361 (15)0.0015 (13)
C50.0326 (14)0.0510 (15)0.0508 (16)0.0035 (12)0.0223 (13)0.0093 (13)
C80.0470 (16)0.0408 (14)0.0354 (13)0.0034 (12)0.0131 (13)0.0028 (11)
C20.0608 (19)0.0523 (16)0.0478 (16)0.0026 (14)0.0380 (16)0.0056 (13)
C90.0615 (19)0.0492 (16)0.0361 (13)0.0003 (14)0.0266 (14)0.0064 (12)
O30.119 (2)0.0703 (16)0.1022 (19)0.0018 (15)0.0820 (19)0.0129 (14)
C130.117 (3)0.065 (2)0.114 (3)0.022 (2)0.064 (3)0.003 (2)
Geometric parameters (Å, º) top
Cd1—N1i2.327 (2)C1—C21.395 (4)
Cd1—N12.327 (2)C1—H1A0.9300
Cd1—N22.343 (2)C7—C81.412 (4)
Cd1—N2i2.343 (2)C7—C61.424 (4)
Cd1—O12.361 (2)C6—C51.351 (4)
Cd1—O1i2.361 (2)C6—H6A0.9300
Cd1—S12.9449 (9)C10—C91.394 (4)
S1—O2i1.4548 (19)C10—H10A0.9300
S1—O21.4548 (19)C3—C21.363 (4)
S1—O1i1.4841 (18)C3—H3A0.9300
S1—O11.4841 (18)C5—H5A0.9300
N2—C101.331 (3)C8—C91.352 (4)
N2—C111.354 (3)C8—H8A0.9300
C4—C121.403 (3)C2—H2B0.9300
C4—C31.413 (4)C9—H9A0.9300
C4—C51.425 (4)O3—C131.372 (5)
C11—C71.407 (3)O3—H30.8200
C11—C121.447 (3)C13—C13i1.460 (10)
N1—C11.329 (3)C13—H13A0.9700
N1—C121.355 (3)C13—H13B0.9700
N1i—Cd1—N1155.47 (10)C1—N1—C12118.7 (2)
N1i—Cd1—N293.18 (7)C1—N1—Cd1125.40 (18)
N1—Cd1—N271.91 (7)C12—N1—Cd1115.86 (15)
N1i—Cd1—N2i71.91 (7)N1—C1—C2122.9 (3)
N1—Cd1—N2i93.18 (7)N1—C1—H1A118.6
N2—Cd1—N2i106.24 (10)C2—C1—H1A118.6
N1i—Cd1—O1119.58 (7)N1—C12—C4122.3 (2)
N1—Cd1—O182.79 (7)N1—C12—C11118.3 (2)
N2—Cd1—O1139.56 (7)C4—C12—C11119.4 (2)
N2i—Cd1—O1106.17 (7)C11—C7—C8117.1 (2)
N1i—Cd1—O1i82.79 (7)C11—C7—C6120.1 (2)
N1—Cd1—O1i119.58 (7)C8—C7—C6122.9 (2)
N2—Cd1—O1i106.17 (7)C5—C6—C7121.2 (2)
N2i—Cd1—O1i139.56 (7)C5—C6—H6A119.4
O1—Cd1—O1i59.98 (9)C7—C6—H6A119.4
N1i—Cd1—S1102.27 (5)N2—C10—C9122.7 (3)
N1—Cd1—S1102.27 (5)N2—C10—H10A118.6
N2—Cd1—S1126.88 (5)C9—C10—H10A118.6
N2i—Cd1—S1126.88 (5)C2—C3—C4120.1 (2)
O1—Cd1—S129.99 (4)C2—C3—H3A120.0
O1i—Cd1—S129.99 (4)C4—C3—H3A120.0
O2i—S1—O2110.38 (17)C6—C5—C4120.4 (2)
O2i—S1—O1i110.73 (11)C6—C5—H5A119.8
O2—S1—O1i109.76 (11)C4—C5—H5A119.8
O2i—S1—O1109.76 (11)C9—C8—C7120.0 (3)
O2—S1—O1110.73 (11)C9—C8—H8A120.0
O1i—S1—O1105.37 (16)C7—C8—H8A120.0
O2i—S1—Cd1124.81 (8)C3—C2—C1118.8 (3)
O2—S1—Cd1124.81 (8)C3—C2—H2B120.6
O1i—S1—Cd152.68 (8)C1—C2—H2B120.6
O1—S1—Cd152.68 (8)C8—C9—C10119.4 (3)
C10—N2—C11118.4 (2)C8—C9—H9A120.3
C10—N2—Cd1126.54 (18)C10—C9—H9A120.3
C11—N2—Cd1115.10 (15)C13—O3—H3109.5
S1—O1—Cd197.33 (10)O3—C13—C13i117.3 (4)
C12—C4—C3117.2 (2)O3—C13—H13A108.0
C12—C4—C5120.2 (2)C13i—C13—H13A108.0
C3—C4—C5122.6 (2)O3—C13—H13B108.0
N2—C11—C7122.5 (2)C13i—C13—H13B108.0
N2—C11—C12118.8 (2)H13A—C13—H13B107.2
C7—C11—C12118.7 (2)
N1i—Cd1—S1—O2i40.03 (11)N1i—Cd1—N1—C1126.0 (2)
N1—Cd1—S1—O2i139.97 (11)N2—Cd1—N1—C1179.1 (2)
N2—Cd1—S1—O2i143.57 (11)N2i—Cd1—N1—C174.8 (2)
N2i—Cd1—S1—O2i36.43 (11)O1—Cd1—N1—C131.1 (2)
O1—Cd1—S1—O2i89.30 (14)O1i—Cd1—N1—C180.4 (2)
O1i—Cd1—S1—O2i90.70 (14)S1—Cd1—N1—C154.0 (2)
N1i—Cd1—S1—O2139.97 (11)N1i—Cd1—N1—C1254.28 (16)
N1—Cd1—S1—O240.03 (11)N2—Cd1—N1—C120.62 (16)
N2—Cd1—S1—O236.43 (11)N2i—Cd1—N1—C12105.43 (17)
N2i—Cd1—S1—O2143.57 (11)O1—Cd1—N1—C12148.66 (18)
O1—Cd1—S1—O290.70 (14)O1i—Cd1—N1—C1299.33 (17)
O1i—Cd1—S1—O289.30 (14)S1—Cd1—N1—C12125.72 (16)
N1i—Cd1—S1—O1i50.67 (12)C12—N1—C1—C20.2 (4)
N1—Cd1—S1—O1i129.33 (12)Cd1—N1—C1—C2180.0 (2)
N2—Cd1—S1—O1i52.87 (12)C1—N1—C12—C40.8 (4)
N2i—Cd1—S1—O1i127.13 (12)Cd1—N1—C12—C4178.95 (17)
O1—Cd1—S1—O1i180.0C1—N1—C12—C11178.8 (2)
N1i—Cd1—S1—O1129.33 (12)Cd1—N1—C12—C110.9 (3)
N1—Cd1—S1—O150.67 (12)C3—C4—C12—N10.9 (4)
N2—Cd1—S1—O1127.13 (12)C5—C4—C12—N1178.0 (2)
N2i—Cd1—S1—O152.87 (12)C3—C4—C12—C11178.9 (2)
O1i—Cd1—S1—O1180.0C5—C4—C12—C110.0 (3)
N1i—Cd1—N2—C1020.9 (2)N2—C11—C12—N10.7 (3)
N1—Cd1—N2—C10179.0 (2)C7—C11—C12—N1178.3 (2)
N2i—Cd1—N2—C1093.0 (2)N2—C11—C12—C4178.8 (2)
O1—Cd1—N2—C10125.0 (2)C7—C11—C12—C40.2 (3)
O1i—Cd1—N2—C1062.5 (2)N2—C11—C7—C80.2 (3)
S1—Cd1—N2—C1087.0 (2)C12—C11—C7—C8179.2 (2)
N1i—Cd1—N2—C11159.88 (16)N2—C11—C7—C6178.8 (2)
N1—Cd1—N2—C110.23 (15)C12—C11—C7—C60.2 (3)
N2i—Cd1—N2—C1187.80 (16)C11—C7—C6—C50.1 (4)
O1—Cd1—N2—C1154.3 (2)C8—C7—C6—C5178.9 (3)
O1i—Cd1—N2—C11116.71 (16)C11—N2—C10—C90.6 (4)
S1—Cd1—N2—C1192.20 (16)Cd1—N2—C10—C9178.7 (2)
O2i—S1—O1—Cd1119.26 (10)C12—C4—C3—C20.0 (4)
O2—S1—O1—Cd1118.62 (11)C5—C4—C3—C2178.9 (3)
O1i—S1—O1—Cd10.0C7—C6—C5—C40.3 (4)
N1i—Cd1—O1—S160.35 (12)C12—C4—C5—C60.2 (4)
N1—Cd1—O1—S1130.37 (11)C3—C4—C5—C6179.1 (3)
N2—Cd1—O1—S179.50 (14)C11—C7—C8—C90.1 (4)
N2i—Cd1—O1—S1138.39 (9)C6—C7—C8—C9179.0 (3)
O1i—Cd1—O1—S10.0C4—C3—C2—C10.9 (4)
C10—N2—C11—C70.5 (3)N1—C1—C2—C31.1 (5)
Cd1—N2—C11—C7178.85 (17)C7—C8—C9—C100.0 (4)
C10—N2—C11—C12179.5 (2)N2—C10—C9—C80.3 (4)
Cd1—N2—C11—C120.2 (3)O3—C13—C13i—O3i67.3 (9)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O20.822.012.807 (3)164
 

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