catena-Poly­[[[di­aqua­cadmium(II)]-di-μ-thio­cyanato] bis(2-amino-4,6-di­methyl­pyrimidine)]

The title complex, {[Cd(NCS)₂(H₂O)₂]·2C₆H₉N₃}_n, crystalizes in the triclinic space group P. The asymmetric unit contains one 2-amino-4,6-di­methyl­pyrimidine mol­ecule, a thio­cyanate ion, a water mol­ecule and a cadmium ion (site symmetry ). 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.

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

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Computing details

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)]

Crystal data

[Cd(NCS)2(H2O)2]·2C6H9N3	Z = 1
Mr = 510.92	F(000) = 258
Triclinic, P1	Dx = 1.588 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.7221 (4) Å	Cell parameters from 4215 reflections
b = 10.3906 (8) Å	θ = 2.3–28.3°
c = 10.4865 (8) Å	µ = 1.24 mm^−1
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) Å^3

Data collection

Bruker SMART CCD diffractometer	2560 independent reflections
Radiation source: fine-focus sealed tube	2460 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
ω scans	θmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −7→7
Tmin = 0.447, Tmax = 0.830	k = −12→13
4215 measured reflections	l = −13→13

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.033	H-atom parameters constrained
wR(F^2) = 0.086	w = 1/[σ^2(Fo^2) + (0.0505P)^2 + 0.1483P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max < 0.001
2560 reflections	Δρmax = 0.90 e Å^−3
128 parameters	Δρmin = −1.01 e Å^−3
3 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.018 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	1.0000	0.0000	0.0000	0.04386 (13)
S1	0.27519 (14)	0.23270 (9)	0.02444 (13)	0.0705 (3)
O1	1.1885 (5)	0.0564 (3)	0.2381 (3)	0.0765 (7)
H11	1.1337	0.1147	0.3197	0.092*
H12	1.3193	0.0230	0.2714	0.092*
N4	0.7244 (4)	0.1509 (3)	0.0791 (3)	0.0595 (6)
N2	0.6972 (6)	−0.0025 (3)	0.3668 (3)	0.0730 (9)
H2A	0.5792	−0.0529	0.3721	0.088*
H2B	0.7487	−0.0369	0.2877	0.088*
N3	0.9817 (5)	0.2074 (3)	0.4676 (3)	0.0509 (5)
N1	0.7122 (4)	0.1776 (3)	0.6024 (3)	0.0489 (5)
C7	0.5394 (5)	0.1840 (3)	0.0578 (3)	0.0462 (6)
C1	0.8022 (5)	0.1316 (3)	0.4834 (3)	0.0496 (6)
C2	1.0740 (5)	0.3421 (3)	0.5800 (3)	0.0499 (6)
C6	1.2701 (6)	0.4275 (4)	0.5596 (4)	0.0668 (8)
H6A	1.2260	0.4155	0.4609	0.100*
H6B	1.4192	0.3917	0.5740	0.100*
H6C	1.2903	0.5298	0.6307	0.100*
C3	0.9921 (6)	0.3987 (3)	0.7071 (3)	0.0540 (6)
H3	1.0569	0.4928	0.7851	0.065*
C4	0.8102 (5)	0.3113 (3)	0.7154 (3)	0.0469 (5)
C5	0.7139 (7)	0.3601 (3)	0.8499 (3)	0.0599 (7)
H5A	0.5451	0.3652	0.8240	0.090*	0.62 (8)
H5B	0.8006	0.4554	0.9254	0.090*	0.62 (8)
H5C	0.7341	0.2910	0.8865	0.090*	0.62 (8)
H5D	0.8268	0.3516	0.9258	0.090*	0.38 (8)
H5E	0.5617	0.2993	0.8243	0.090*	0.38 (8)
H5F	0.6912	0.4607	0.8859	0.090*	0.38 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03458 (15)	0.05306 (19)	0.04941 (18)	0.01140 (10)	0.01701 (10)	0.02622 (13)
S1	0.0452 (4)	0.0586 (4)	0.1261 (8)	0.0182 (3)	0.0314 (4)	0.0546 (5)
O1	0.0629 (14)	0.115 (2)	0.0505 (12)	0.0325 (14)	0.0166 (10)	0.0365 (13)
N4	0.0399 (12)	0.0560 (13)	0.0810 (18)	0.0099 (10)	0.0236 (12)	0.0283 (13)
N2	0.086 (2)	0.0627 (16)	0.0515 (14)	−0.0176 (14)	0.0283 (14)	0.0106 (12)
N3	0.0514 (12)	0.0590 (13)	0.0473 (12)	0.0017 (10)	0.0148 (10)	0.0294 (11)
N1	0.0536 (12)	0.0475 (12)	0.0457 (11)	−0.0009 (10)	0.0156 (10)	0.0222 (10)
C7	0.0443 (13)	0.0385 (12)	0.0595 (15)	0.0068 (10)	0.0259 (11)	0.0215 (11)
C1	0.0512 (14)	0.0522 (14)	0.0446 (13)	−0.0016 (11)	0.0120 (11)	0.0237 (12)
C2	0.0447 (13)	0.0559 (15)	0.0554 (15)	−0.0006 (11)	0.0079 (11)	0.0347 (13)
C6	0.0571 (17)	0.077 (2)	0.076 (2)	−0.0074 (15)	0.0166 (15)	0.0462 (18)
C3	0.0589 (16)	0.0479 (14)	0.0524 (15)	−0.0049 (12)	0.0108 (12)	0.0248 (12)
C4	0.0529 (14)	0.0465 (13)	0.0454 (13)	0.0049 (11)	0.0127 (11)	0.0258 (11)
C5	0.075 (2)	0.0530 (16)	0.0499 (15)	0.0019 (14)	0.0229 (14)	0.0217 (13)

Geometric parameters (Å, º)

Cd1—N4^i	2.284 (2)	N1—C4	1.335 (4)
Cd1—N4	2.284 (2)	N1—C1	1.337 (4)
Cd1—O1	2.289 (2)	C2—C3	1.379 (4)
Cd1—O1^i	2.289 (2)	C2—C6	1.503 (4)
Cd1—S1^ii	2.6954 (8)	C6—H6A	0.9600
Cd1—S1^iii	2.6954 (8)	C6—H6B	0.9600
S1—C7	1.641 (3)	C6—H6C	0.9600
S1—Cd1^iv	2.6954 (8)	C3—C4	1.389 (4)
O1—H11	0.9207	C3—H3	0.9300
O1—H12	0.9133	C4—C5	1.494 (4)
N4—C7	1.141 (4)	C5—H5A	0.9600
N2—C1	1.358 (4)	C5—H5B	0.9600
N2—H2A	0.8600	C5—H5C	0.9600
N2—H2B	0.8600	C5—H5D	0.9600
N3—C2	1.334 (4)	C5—H5E	0.9600
N3—C1	1.344 (4)	C5—H5F	0.9600
N4^i—Cd1—N4	180.0	N1—C1—N2	116.5 (2)
N4^i—Cd1—O1	88.20 (10)	N3—C1—N2	117.5 (3)
N4—Cd1—O1	91.80 (10)	N3—C2—C3	121.2 (2)
N4^i—Cd1—O1^i	91.80 (10)	N3—C2—C6	116.3 (3)
N4—Cd1—O1^i	88.20 (10)	C3—C2—C6	122.4 (3)
O1—Cd1—O1^i	180.0	C2—C6—H6A	109.5
N4^i—Cd1—S1^ii	87.24 (7)	C2—C6—H6B	109.5
N4—Cd1—S1^ii	92.76 (7)	H6A—C6—H6B	109.5
O1—Cd1—S1^ii	88.78 (8)	C2—C6—H6C	109.5
O1^i—Cd1—S1^ii	91.22 (8)	H6A—C6—H6C	109.5
N4^i—Cd1—S1^iii	92.76 (7)	H6B—C6—H6C	109.5
N4—Cd1—S1^iii	87.24 (7)	C2—C3—C4	118.2 (3)
O1—Cd1—S1^iii	91.22 (8)	C2—C3—H3	120.9
O1^i—Cd1—S1^iii	88.78 (8)	C4—C3—H3	120.9
S1^ii—Cd1—S1^iii	180.0	N1—C4—C3	121.2 (3)
C7—S1—Cd1^iv	97.53 (9)	N1—C4—C5	116.3 (2)
Cd1—O1—H11	123.8	C3—C4—C5	122.5 (3)
Cd1—O1—H12	129.2	C4—C5—H5A	109.5
H11—O1—H12	106.8	C4—C5—H5B	109.5
C7—N4—Cd1	150.7 (3)	C4—C5—H5C	109.5
C1—N2—H2A	120.0	C4—C5—H5D	109.5
C1—N2—H2B	120.0	C4—C5—H5E	109.5
H2A—N2—H2B	120.0	H5D—C5—H5E	109.5
C2—N3—C1	116.8 (2)	C4—C5—H5F	109.5
C4—N1—C1	116.6 (2)	H5D—C5—H5F	109.5
N4—C7—S1	178.7 (3)	H5E—C5—H5F	109.5
N1—C1—N3	126.0 (3)
O1—Cd1—N4—C7	−156.0 (5)	C1—N3—C2—C3	1.4 (4)
O1^i—Cd1—N4—C7	24.0 (5)	C1—N3—C2—C6	−178.5 (3)
S1^ii—Cd1—N4—C7	−67.1 (5)	N3—C2—C3—C4	0.1 (4)
S1^iii—Cd1—N4—C7	112.9 (5)	C6—C2—C3—C4	180.0 (3)
C4—N1—C1—N3	0.1 (4)	C1—N1—C4—C3	1.6 (4)
C4—N1—C1—N2	−178.0 (3)	C1—N1—C4—C5	−178.1 (3)
C2—N3—C1—N1	−1.6 (5)	C2—C3—C4—N1	−1.7 (4)
C2—N3—C1—N2	176.5 (3)	C2—C3—C4—C5	178.0 (3)

Symmetry codes: (i) −x+2, −y, −z; (ii) −x+1, −y, −z; (iii) x+1, y, z; (iv) x−1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H11···N3	0.92	1.83	2.742 (3)	171
O1—H12···N2^iii	0.91	2.27	3.166 (4)	165
N2—H2A···N1^v	0.86	2.19	3.052 (4)	177
N2—H2B···S1^ii	0.86	2.92	3.719 (3)	156

Symmetry codes: (ii) −x+1, −y, −z; (iii) x+1, y, z; (v) −x+1, −y, −z+1.