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The title complex, {[Cd(NCS)2(H2O)2]·2C6H9N3}n, crystalizes in the triclinic space group P\overline 1. The asymmetric unit contains one 2-amino-4,6-di­methyl­pyrimidine mol­ecule, a thio­cyanate ion, a water mol­ecule and a cadmium ion (site symmetry \overline 1). The cadmium ions are symmetrically doubly bridged by thio­cyanate ions, leading to a polymeric chain motif. The octahedral coordination geometry of cadmium is completed by a pair of inversion-related water mol­ecules. The 2-amino­pyrimidine mol­ecules are not coordinated to cadmium but are hydrogen-bonded to the coordinated water mol­ecules and thio­cyanate ions. There is also a pyrimidine–pyrimidine interaction via an N—H...N hydrogen bond.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031721/hb6125sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031721/hb6125Isup2.hkl
Contains datablock I

CCDC reference: 262240

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.033
  • wR factor = 0.086
  • Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H2A .. H12 .. 2.05 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.447 0.830 Tmin' and Tmax expected: 0.540 0.830 RR' = 0.827 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.80 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2B ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B .. S1 .. 2.92 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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, 2001); cell refinement: SMART; data reduction: SHELXTL (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1997); software used to prepare material for publication: PLATON.

catena-Poly[[[diaquacadmium(II)]-di-µ-thiocyanato] bis(2-amino-4,6-dimethylpyrimidine)] top
Crystal data top
[Cd(NCS)2(H2O)2]·2C6H9N3Z = 1
Mr = 510.92F(000) = 258
Triclinic, P1Dx = 1.588 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.7221 (4) ÅCell parameters from 4215 reflections
b = 10.3906 (8) Åθ = 2.3–28.3°
c = 10.4865 (8) ŵ = 1.24 mm1
α = 117.442 (1)°T = 293 K
β = 101.6770 (8)°Plate, colourless
γ = 92.951 (1)°0.48 × 0.48 × 0.15 mm
V = 534.31 (7) Å3
Data collection top
Bruker SMART CCD
diffractometer
2560 independent reflections
Radiation source: fine-focus sealed tube2460 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.045
ω scansθmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 77
Tmin = 0.447, Tmax = 0.830k = 1213
4215 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.033H-atom parameters constrained
wR(F2) = 0.086 w = 1/[σ2(Fo2) + (0.0505P)2 + 0.1483P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max < 0.001
2560 reflectionsΔρmax = 0.90 e Å3
128 parametersΔρmin = 1.01 e Å3
3 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.018 (5)
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*/UeqOcc. (<1)
Cd11.00000.00000.00000.04386 (13)
S10.27519 (14)0.23270 (9)0.02444 (13)0.0705 (3)
O11.1885 (5)0.0564 (3)0.2381 (3)0.0765 (7)
H111.13370.11470.31970.092*
H121.31930.02300.27140.092*
N40.7244 (4)0.1509 (3)0.0791 (3)0.0595 (6)
N20.6972 (6)0.0025 (3)0.3668 (3)0.0730 (9)
H2A0.57920.05290.37210.088*
H2B0.74870.03690.28770.088*
N30.9817 (5)0.2074 (3)0.4676 (3)0.0509 (5)
N10.7122 (4)0.1776 (3)0.6024 (3)0.0489 (5)
C70.5394 (5)0.1840 (3)0.0578 (3)0.0462 (6)
C10.8022 (5)0.1316 (3)0.4834 (3)0.0496 (6)
C21.0740 (5)0.3421 (3)0.5800 (3)0.0499 (6)
C61.2701 (6)0.4275 (4)0.5596 (4)0.0668 (8)
H6A1.22600.41550.46090.100*
H6B1.41920.39170.57400.100*
H6C1.29030.52980.63070.100*
C30.9921 (6)0.3987 (3)0.7071 (3)0.0540 (6)
H31.05690.49280.78510.065*
C40.8102 (5)0.3113 (3)0.7154 (3)0.0469 (5)
C50.7139 (7)0.3601 (3)0.8499 (3)0.0599 (7)
H5A0.54510.36520.82400.090*0.62 (8)
H5B0.80060.45540.92540.090*0.62 (8)
H5C0.73410.29100.88650.090*0.62 (8)
H5D0.82680.35160.92580.090*0.38 (8)
H5E0.56170.29930.82430.090*0.38 (8)
H5F0.69120.46070.88590.090*0.38 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03458 (15)0.05306 (19)0.04941 (18)0.01140 (10)0.01701 (10)0.02622 (13)
S10.0452 (4)0.0586 (4)0.1261 (8)0.0182 (3)0.0314 (4)0.0546 (5)
O10.0629 (14)0.115 (2)0.0505 (12)0.0325 (14)0.0166 (10)0.0365 (13)
N40.0399 (12)0.0560 (13)0.0810 (18)0.0099 (10)0.0236 (12)0.0283 (13)
N20.086 (2)0.0627 (16)0.0515 (14)0.0176 (14)0.0283 (14)0.0106 (12)
N30.0514 (12)0.0590 (13)0.0473 (12)0.0017 (10)0.0148 (10)0.0294 (11)
N10.0536 (12)0.0475 (12)0.0457 (11)0.0009 (10)0.0156 (10)0.0222 (10)
C70.0443 (13)0.0385 (12)0.0595 (15)0.0068 (10)0.0259 (11)0.0215 (11)
C10.0512 (14)0.0522 (14)0.0446 (13)0.0016 (11)0.0120 (11)0.0237 (12)
C20.0447 (13)0.0559 (15)0.0554 (15)0.0006 (11)0.0079 (11)0.0347 (13)
C60.0571 (17)0.077 (2)0.076 (2)0.0074 (15)0.0166 (15)0.0462 (18)
C30.0589 (16)0.0479 (14)0.0524 (15)0.0049 (12)0.0108 (12)0.0248 (12)
C40.0529 (14)0.0465 (13)0.0454 (13)0.0049 (11)0.0127 (11)0.0258 (11)
C50.075 (2)0.0530 (16)0.0499 (15)0.0019 (14)0.0229 (14)0.0217 (13)
Geometric parameters (Å, º) top
Cd1—N4i2.284 (2)N1—C41.335 (4)
Cd1—N42.284 (2)N1—C11.337 (4)
Cd1—O12.289 (2)C2—C31.379 (4)
Cd1—O1i2.289 (2)C2—C61.503 (4)
Cd1—S1ii2.6954 (8)C6—H6A0.9600
Cd1—S1iii2.6954 (8)C6—H6B0.9600
S1—C71.641 (3)C6—H6C0.9600
S1—Cd1iv2.6954 (8)C3—C41.389 (4)
O1—H110.9207C3—H30.9300
O1—H120.9133C4—C51.494 (4)
N4—C71.141 (4)C5—H5A0.9600
N2—C11.358 (4)C5—H5B0.9600
N2—H2A0.8600C5—H5C0.9600
N2—H2B0.8600C5—H5D0.9600
N3—C21.334 (4)C5—H5E0.9600
N3—C11.344 (4)C5—H5F0.9600
N4i—Cd1—N4180.0N1—C1—N2116.5 (2)
N4i—Cd1—O188.20 (10)N3—C1—N2117.5 (3)
N4—Cd1—O191.80 (10)N3—C2—C3121.2 (2)
N4i—Cd1—O1i91.80 (10)N3—C2—C6116.3 (3)
N4—Cd1—O1i88.20 (10)C3—C2—C6122.4 (3)
O1—Cd1—O1i180.0C2—C6—H6A109.5
N4i—Cd1—S1ii87.24 (7)C2—C6—H6B109.5
N4—Cd1—S1ii92.76 (7)H6A—C6—H6B109.5
O1—Cd1—S1ii88.78 (8)C2—C6—H6C109.5
O1i—Cd1—S1ii91.22 (8)H6A—C6—H6C109.5
N4i—Cd1—S1iii92.76 (7)H6B—C6—H6C109.5
N4—Cd1—S1iii87.24 (7)C2—C3—C4118.2 (3)
O1—Cd1—S1iii91.22 (8)C2—C3—H3120.9
O1i—Cd1—S1iii88.78 (8)C4—C3—H3120.9
S1ii—Cd1—S1iii180.0N1—C4—C3121.2 (3)
C7—S1—Cd1iv97.53 (9)N1—C4—C5116.3 (2)
Cd1—O1—H11123.8C3—C4—C5122.5 (3)
Cd1—O1—H12129.2C4—C5—H5A109.5
H11—O1—H12106.8C4—C5—H5B109.5
C7—N4—Cd1150.7 (3)C4—C5—H5C109.5
C1—N2—H2A120.0C4—C5—H5D109.5
C1—N2—H2B120.0C4—C5—H5E109.5
H2A—N2—H2B120.0H5D—C5—H5E109.5
C2—N3—C1116.8 (2)C4—C5—H5F109.5
C4—N1—C1116.6 (2)H5D—C5—H5F109.5
N4—C7—S1178.7 (3)H5E—C5—H5F109.5
N1—C1—N3126.0 (3)
O1—Cd1—N4—C7156.0 (5)C1—N3—C2—C31.4 (4)
O1i—Cd1—N4—C724.0 (5)C1—N3—C2—C6178.5 (3)
S1ii—Cd1—N4—C767.1 (5)N3—C2—C3—C40.1 (4)
S1iii—Cd1—N4—C7112.9 (5)C6—C2—C3—C4180.0 (3)
C4—N1—C1—N30.1 (4)C1—N1—C4—C31.6 (4)
C4—N1—C1—N2178.0 (3)C1—N1—C4—C5178.1 (3)
C2—N3—C1—N11.6 (5)C2—C3—C4—N11.7 (4)
C2—N3—C1—N2176.5 (3)C2—C3—C4—C5178.0 (3)
Symmetry codes: (i) x+2, y, z; (ii) x+1, y, z; (iii) x+1, y, z; (iv) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H11···N30.921.832.742 (3)171
O1—H12···N2iii0.912.273.166 (4)165
N2—H2A···N1v0.862.193.052 (4)177
N2—H2B···S1ii0.862.923.719 (3)156
Symmetry codes: (ii) x+1, y, z; (iii) x+1, y, z; (v) x+1, y, z+1.
 

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