Download citation
Download citation
link to html
The title compound, [Co(C17H16N2O2)(NCS)(H2O)], is a mononuclear cobalt(III) complex whose Co atom is coordin­ated by two N atoms and two O atoms of the Schiff base ligand, the N atom of the isothio­cyanate anion, and a water mol­ecule in a distorted octahedral configuration. The mol­ecules are linked by intermolecular O—H...O hydrogen bonds to form chains parallel to b.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031307/ng6068sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031307/ng6068Isup2.hkl
Contains datablock I

CCDC reference: 262234

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.058
  • wR factor = 0.161
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.29 PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - C18 .. 6.34 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N3 - C18 .. 6.45 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O3 .. 5.37 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT731_ALERT_1_C Bond Calc 0.89(3), Rep 0.891(10) ...... 3.00 su-Rat O3 -H3B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(3), Rep 0.891(10) ...... 3.00 su-Rat O3 -H3B 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Bruker, 1997b); software used to prepare material for publication: SHELXTL.

Aqua{2,2'-[propane-1,3- diylbis(nitrilomethylidyne)]diphenolato}(thiocyanato)cobalt(III) top
Crystal data top
[Co(C17H16N2O2)(NCS)(H2O)]F(000) = 856
Mr = 415.34Dx = 1.505 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2671 reflections
a = 12.7882 (10) Åθ = 3.0–24.7°
b = 6.9977 (5) ŵ = 1.07 mm1
c = 21.3137 (17) ÅT = 295 K
β = 105.994 (1)°Block, brown
V = 1833.5 (2) Å30.27 × 0.24 × 0.18 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
3784 independent reflections
Radiation source: fine-focus sealed tube2944 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 26.5°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1116
Tmin = 0.761, Tmax = 0.830k = 88
10267 measured reflectionsl = 2623
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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.161H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.085P)2 + 1.0593P]
where P = (Fo2 + 2Fc2)/3
3784 reflections(Δ/σ)max = 0.001
243 parametersΔρmax = 0.98 e Å3
3 restraintsΔρmin = 0.30 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.90457 (4)0.90108 (7)0.83078 (2)0.0429 (2)
S11.25988 (11)0.6876 (2)0.91453 (8)0.0859 (5)
O10.8044 (2)0.7184 (4)0.84916 (13)0.0532 (7)
O20.9097 (2)0.7594 (4)0.75326 (12)0.0446 (6)
O30.7741 (2)1.0572 (5)0.77181 (13)0.0637 (8)
N10.8817 (3)1.0730 (4)0.90909 (15)0.0480 (8)
N21.0047 (2)1.1097 (4)0.80271 (15)0.0439 (7)
N31.0443 (3)0.7843 (4)0.88804 (16)0.0496 (8)
C10.7408 (3)0.8692 (6)0.93198 (18)0.0533 (10)
C20.7395 (3)0.7184 (6)0.88902 (17)0.0486 (9)
C30.6697 (4)0.5665 (8)0.8862 (2)0.0666 (13)
H30.66970.46510.85810.080*
C40.5989 (4)0.5651 (10)0.9256 (2)0.0868 (18)
H40.55170.46260.92340.104*
C50.5981 (5)0.7118 (11)0.9675 (2)0.093 (2)
H50.55010.70950.99320.112*
C60.6677 (4)0.8625 (9)0.9717 (2)0.0753 (14)
H60.66730.96161.00070.090*
C70.8111 (3)1.0325 (6)0.93987 (18)0.0515 (10)
H70.80481.12050.97130.062*
C80.9434 (5)1.2555 (6)0.9303 (2)0.0713 (13)
H8A0.89481.36230.91470.086*
H8B0.96491.26040.97760.086*
C91.0411 (4)1.2798 (6)0.9073 (2)0.0654 (12)
H9A1.08851.17090.92170.078*
H9B1.07971.39280.92780.078*
C101.0194 (4)1.2991 (5)0.8346 (2)0.0601 (11)
H10A0.95451.37540.81740.072*
H10B1.08001.36450.82480.072*
C111.0643 (3)1.0707 (6)0.76511 (19)0.0498 (9)
H111.11111.16670.75930.060*
C121.0670 (3)0.8938 (6)0.73061 (17)0.0463 (9)
C130.9910 (3)0.7467 (5)0.72519 (16)0.0413 (8)
C140.9985 (3)0.5848 (6)0.68852 (19)0.0565 (10)
H140.94910.48530.68520.068*
C151.0800 (4)0.5725 (8)0.6570 (2)0.0702 (13)
H151.08410.46440.63240.084*
C161.1537 (4)0.7148 (9)0.6614 (2)0.0724 (14)
H161.20790.70370.64020.087*
C171.1478 (3)0.8742 (7)0.6971 (2)0.0614 (11)
H171.19800.97200.69960.074*
C181.1332 (4)0.7462 (5)0.89764 (17)0.0469 (9)
H3A0.772 (3)1.083 (6)0.7303 (8)0.059 (13)*
H3B0.715 (2)1.102 (6)0.7814 (18)0.074 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0448 (3)0.0407 (3)0.0425 (3)0.0018 (2)0.0108 (2)0.0002 (2)
S10.0573 (8)0.0940 (10)0.1057 (11)0.0065 (7)0.0214 (7)0.0200 (8)
O10.0583 (17)0.0551 (16)0.0519 (15)0.0172 (13)0.0247 (13)0.0098 (12)
O20.0423 (14)0.0482 (14)0.0445 (13)0.0075 (11)0.0137 (11)0.0071 (11)
O30.0527 (18)0.097 (2)0.0425 (15)0.0334 (16)0.0146 (13)0.0150 (15)
N10.062 (2)0.0377 (16)0.0424 (16)0.0027 (14)0.0119 (15)0.0002 (13)
N20.0475 (18)0.0352 (16)0.0464 (17)0.0038 (13)0.0085 (14)0.0051 (13)
N30.054 (2)0.0374 (17)0.0511 (18)0.0062 (15)0.0049 (16)0.0045 (14)
C10.049 (2)0.072 (3)0.0364 (19)0.003 (2)0.0073 (16)0.0044 (18)
C20.045 (2)0.069 (3)0.0312 (17)0.0037 (18)0.0093 (15)0.0044 (17)
C30.065 (3)0.088 (3)0.047 (2)0.032 (2)0.015 (2)0.008 (2)
C40.075 (3)0.132 (5)0.055 (3)0.051 (3)0.022 (2)0.001 (3)
C50.074 (4)0.157 (6)0.058 (3)0.025 (4)0.035 (3)0.008 (3)
C60.073 (3)0.108 (4)0.052 (3)0.001 (3)0.029 (2)0.007 (3)
C70.065 (3)0.055 (2)0.0356 (19)0.010 (2)0.0160 (18)0.0019 (17)
C80.112 (4)0.044 (2)0.065 (3)0.016 (2)0.036 (3)0.015 (2)
C90.091 (3)0.038 (2)0.059 (3)0.016 (2)0.006 (2)0.0057 (18)
C100.079 (3)0.033 (2)0.068 (3)0.0084 (19)0.020 (2)0.0023 (18)
C110.043 (2)0.053 (2)0.051 (2)0.0109 (17)0.0082 (17)0.0116 (18)
C120.038 (2)0.060 (2)0.0398 (19)0.0010 (17)0.0080 (15)0.0065 (17)
C130.0382 (19)0.051 (2)0.0343 (17)0.0015 (16)0.0097 (14)0.0017 (15)
C140.057 (3)0.062 (3)0.050 (2)0.001 (2)0.0156 (18)0.0079 (19)
C150.065 (3)0.087 (4)0.061 (3)0.013 (3)0.022 (2)0.017 (2)
C160.048 (3)0.116 (4)0.059 (3)0.010 (3)0.022 (2)0.007 (3)
C170.040 (2)0.089 (3)0.058 (2)0.007 (2)0.0181 (19)0.002 (2)
C180.069 (3)0.0304 (18)0.0395 (19)0.0073 (17)0.0129 (18)0.0036 (14)
Geometric parameters (Å, º) top
Co1—O11.925 (3)C5—C61.367 (8)
Co1—O21.944 (2)C5—H50.9300
Co1—N32.037 (3)C6—H60.9300
Co1—O32.098 (3)C7—H70.9300
Co1—N22.133 (3)C8—C91.473 (7)
Co1—N12.142 (3)C8—H8A0.9700
S1—C181.613 (5)C8—H8B0.9700
O1—C21.341 (4)C9—C101.502 (6)
O2—C131.338 (4)C9—H9A0.9700
O3—H3A0.895 (10)C9—H9B0.9700
O3—H3B0.891 (10)C10—H10A0.9700
N1—C71.285 (5)C10—H10B0.9700
N1—C81.503 (5)C11—C121.445 (6)
N2—C111.279 (5)C11—H110.9300
N2—C101.477 (5)C12—C131.398 (5)
N3—C181.129 (5)C12—C171.415 (5)
C1—C21.394 (6)C13—C141.395 (5)
C1—C61.424 (6)C14—C151.389 (6)
C1—C71.435 (6)C14—H140.9300
C2—C31.379 (6)C15—C161.357 (7)
C3—C41.394 (6)C15—H150.9300
C3—H30.9300C16—C171.365 (7)
C4—C51.362 (8)C16—H160.9300
C4—H40.9300C17—H170.9300
O1—Co1—O290.83 (11)C1—C6—H6119.7
O1—Co1—N397.77 (13)N1—C7—C1128.4 (4)
O2—Co1—N394.30 (12)N1—C7—H7115.8
O1—Co1—O390.20 (13)C1—C7—H7115.8
O2—Co1—O387.94 (11)C9—C8—N1114.9 (4)
N3—Co1—O3171.68 (14)C9—C8—H8A108.5
O1—Co1—N2174.92 (11)N1—C8—H8A108.5
O2—Co1—N286.98 (11)C9—C8—H8B108.5
N3—Co1—N286.98 (13)N1—C8—H8B108.5
O3—Co1—N285.14 (13)H8A—C8—H8B107.5
O1—Co1—N188.45 (12)C8—C9—C10115.0 (4)
O2—Co1—N1173.17 (11)C8—C9—H9A108.5
N3—Co1—N192.53 (13)C10—C9—H9A108.5
O3—Co1—N185.27 (12)C8—C9—H9B108.5
N2—Co1—N193.18 (12)C10—C9—H9B108.5
C2—O1—Co1133.8 (3)H9A—C9—H9B107.5
C13—O2—Co1128.8 (2)N2—C10—C9111.0 (3)
Co1—O3—H3A120 (2)N2—C10—H10A109.4
Co1—O3—H3B129 (2)C9—C10—H10A109.4
H3A—O3—H3B111 (2)N2—C10—H10B109.4
C7—N1—C8114.7 (3)C9—C10—H10B109.4
C7—N1—Co1122.7 (3)H10A—C10—H10B108.0
C8—N1—Co1122.6 (3)N2—C11—C12127.1 (3)
C11—N2—C10117.2 (3)N2—C11—H11116.4
C11—N2—Co1122.5 (3)C12—C11—H11116.4
C10—N2—Co1119.7 (3)C13—C12—C17118.3 (4)
C18—N3—Co1151.2 (3)C13—C12—C11124.0 (3)
C2—C1—C6118.3 (4)C17—C12—C11117.5 (4)
C2—C1—C7125.0 (4)O2—C13—C14119.1 (3)
C6—C1—C7116.7 (4)O2—C13—C12121.5 (3)
O1—C2—C3118.6 (4)C14—C13—C12119.4 (4)
O1—C2—C1121.2 (4)C15—C14—C13119.9 (4)
C3—C2—C1120.1 (4)C15—C14—H14120.1
C2—C3—C4120.0 (5)C13—C14—H14120.1
C2—C3—H3120.0C16—C15—C14121.4 (5)
C4—C3—H3120.0C16—C15—H15119.3
C5—C4—C3120.8 (5)C14—C15—H15119.3
C5—C4—H4119.6C15—C16—C17119.6 (4)
C3—C4—H4119.6C15—C16—H16120.2
C4—C5—C6120.2 (5)C17—C16—H16120.2
C4—C5—H5119.9C16—C17—C12121.4 (4)
C6—C5—H5119.9C16—C17—H17119.3
C5—C6—C1120.6 (5)C12—C17—H17119.3
C5—C6—H6119.7N3—C18—S1177.4 (4)
O2—Co1—O1—C2165.8 (3)O1—C2—C3—C4178.1 (4)
N3—Co1—O1—C299.7 (3)C1—C2—C3—C41.1 (7)
O3—Co1—O1—C277.9 (3)C2—C3—C4—C50.4 (8)
N1—Co1—O1—C27.4 (3)C3—C4—C5—C60.5 (9)
O1—Co1—O2—C13150.9 (3)C4—C5—C6—C10.7 (9)
N3—Co1—O2—C1353.0 (3)C2—C1—C6—C50.0 (7)
O3—Co1—O2—C13118.9 (3)C7—C1—C6—C5179.8 (5)
N2—Co1—O2—C1333.7 (3)C8—N1—C7—C1179.1 (4)
O1—Co1—N1—C76.4 (3)Co1—N1—C7—C13.6 (6)
N3—Co1—N1—C7104.1 (3)C2—C1—C7—N11.9 (7)
O3—Co1—N1—C783.9 (3)C6—C1—C7—N1178.4 (4)
N2—Co1—N1—C7168.7 (3)C7—N1—C8—C9165.9 (4)
O1—Co1—N1—C8176.5 (3)Co1—N1—C8—C916.8 (5)
N3—Co1—N1—C878.8 (3)N1—C8—C9—C1065.3 (5)
O3—Co1—N1—C893.2 (3)C11—N2—C10—C9126.3 (4)
N2—Co1—N1—C88.4 (3)Co1—N2—C10—C945.0 (5)
O2—Co1—N2—C1122.3 (3)C8—C9—C10—N282.2 (5)
N3—Co1—N2—C1172.1 (3)C10—N2—C11—C12177.8 (4)
O3—Co1—N2—C11110.5 (3)Co1—N2—C11—C126.8 (5)
N1—Co1—N2—C11164.5 (3)N2—C11—C12—C1310.6 (6)
O2—Co1—N2—C10166.9 (3)N2—C11—C12—C17173.3 (4)
N3—Co1—N2—C1098.6 (3)Co1—O2—C13—C14153.6 (3)
O3—Co1—N2—C1078.7 (3)Co1—O2—C13—C1227.9 (5)
N1—Co1—N2—C106.3 (3)C17—C12—C13—O2177.2 (3)
O1—Co1—N3—C18142.8 (6)C11—C12—C13—O21.1 (5)
O2—Co1—N3—C1851.4 (6)C17—C12—C13—C141.4 (5)
N2—Co1—N3—C1835.3 (6)C11—C12—C13—C14177.4 (4)
N1—Co1—N3—C18128.4 (6)O2—C13—C14—C15177.6 (4)
Co1—O1—C2—C3174.6 (3)C12—C13—C14—C151.0 (6)
Co1—O1—C2—C14.5 (6)C13—C14—C15—C160.5 (7)
C6—C1—C2—O1178.3 (4)C14—C15—C16—C170.4 (8)
C7—C1—C2—O12.0 (6)C15—C16—C17—C120.8 (7)
C6—C1—C2—C30.8 (6)C13—C12—C17—C161.3 (6)
C7—C1—C2—C3178.9 (4)C11—C12—C17—C16177.6 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O1i0.90 (1)1.95 (2)2.739 (4)146 (3)
O3—H3B···O2i0.89 (1)1.91 (3)2.669 (4)142 (3)
Symmetry code: (i) x+3/2, y+1/2, z+3/2.
 

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