catena-Poly[[(N,N-dimethyl­propane-1,3-diamine)thio­cyanato­copper(II)]-μ-thio­cyanato]

In the title compound, [Cu(NCS)₂(C₅H₁₄N₂)]_n, the Cu^II atom is five-coordinated in a square-pyramidal geometry, with two N atoms of the N,N-dimethyl­propane-1,3-diamine ligand and two N atoms from two thio­cyanate ligands defining the basal plane, and one S atom of another thio­cyanate ligand occupying the apical position. The [Cu(NCS)₂(C₅H₁₄N₂)] units are linked by bridging thio­cyanate ligands, forming chains running along the b axis.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.050
• wR factor = 0.111
• Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         85 PerFi

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.03
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.01

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               2578
           Count of symmetry unique reflns         1444
           Completeness (_total/calc)            178.53%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1134
           Fraction of Friedel pairs measured     0.785
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-Poly[[(N,N-dimethylpropane-1,3-diamine)thiocyanatocopper(II)]- µ-thiocyanato]

Crystal data

[Cu(NCS)2(C5H14N2)]	F(000) = 290
Mr = 281.88	Dx = 1.605 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 1045 reflections
a = 8.221 (2) Å	θ = 2.6–25.3°
b = 6.914 (1) Å	µ = 2.20 mm^−1
c = 10.981 (2) Å	T = 298 K
β = 110.830 (3)°	Needle, blue
V = 583.4 (2) Å^3	0.16 × 0.05 × 0.02 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	2578 independent reflections
Radiation source: fine-focus sealed tube	2142 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
ω scans	θmax = 27.5°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −10→10
Tmin = 0.720, Tmax = 0.957	k = −8→8
5001 measured reflections	l = −14→14

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)] = 0.050	H-atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.0229P)^2 + 0.0454P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
2578 reflections	Δρmax = 0.60 e Å^−3
129 parameters	Δρmin = −0.30 e Å^−3
1 restraint	Absolute structure: Flack (1983), with 1143 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.00 (1)

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
Cu1	0.66549 (7)	0.58486 (9)	0.40863 (5)	0.03343 (19)
S1	0.26089 (19)	0.6880 (2)	0.61270 (15)	0.0394 (4)
S2	1.0049 (2)	0.6115 (3)	0.85700 (14)	0.0595 (5)
N1	0.8585 (5)	0.6943 (8)	0.3613 (4)	0.0381 (11)
H1A	0.8396	0.8223	0.3495	0.046*
H1B	0.9573	0.6794	0.4306	0.046*
N2	0.4954 (5)	0.5887 (9)	0.2175 (3)	0.0340 (9)
N3	0.4695 (6)	0.5851 (11)	0.4709 (4)	0.0459 (10)
N4	0.8232 (6)	0.5890 (17)	0.5925 (4)	0.0556 (12)
C1	0.8906 (7)	0.6185 (9)	0.2467 (6)	0.0444 (17)
H1C	0.9173	0.4816	0.2585	0.053*
H1D	0.9902	0.6840	0.2378	0.053*
C2	0.7340 (8)	0.6483 (9)	0.1250 (6)	0.0497 (17)
H2A	0.7046	0.7847	0.1172	0.060*
H2B	0.7645	0.6129	0.0503	0.060*
C3	0.5770 (8)	0.5356 (9)	0.1203 (5)	0.0447 (17)
H3A	0.6088	0.3999	0.1320	0.054*
H3B	0.4897	0.5496	0.0338	0.054*
C4	0.3497 (8)	0.4502 (10)	0.1986 (6)	0.0453 (16)
H4A	0.2943	0.4778	0.2602	0.068*
H4B	0.3943	0.3206	0.2115	0.068*
H4C	0.2664	0.4631	0.1117	0.068*
C5	0.4177 (9)	0.7869 (9)	0.1906 (7)	0.0517 (18)
H5A	0.3353	0.7923	0.1030	0.078*
H5B	0.5081	0.8802	0.2009	0.078*
H5C	0.3597	0.8154	0.2505	0.078*
C6	0.3830 (7)	0.6253 (8)	0.5282 (5)	0.0366 (15)
C7	0.8969 (6)	0.5999 (12)	0.7014 (5)	0.0381 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0296 (3)	0.0408 (3)	0.0297 (3)	−0.0005 (4)	0.0102 (2)	−0.0033 (4)
S1	0.0362 (8)	0.0405 (8)	0.0481 (9)	0.0000 (7)	0.0232 (7)	−0.0033 (7)
S2	0.0648 (10)	0.0674 (14)	0.0346 (8)	0.0086 (11)	0.0034 (7)	0.0008 (10)
N1	0.025 (2)	0.044 (3)	0.041 (3)	−0.003 (2)	0.006 (2)	0.001 (2)
N2	0.033 (2)	0.035 (2)	0.033 (2)	−0.007 (3)	0.0099 (16)	0.002 (3)
N3	0.044 (3)	0.054 (3)	0.044 (2)	−0.002 (4)	0.021 (2)	−0.009 (4)
N4	0.042 (3)	0.086 (4)	0.037 (2)	0.001 (4)	0.013 (2)	−0.004 (4)
C1	0.039 (3)	0.039 (4)	0.064 (4)	0.005 (3)	0.029 (3)	0.013 (3)
C2	0.064 (4)	0.046 (4)	0.049 (4)	−0.006 (3)	0.032 (3)	0.000 (3)
C3	0.052 (4)	0.052 (5)	0.033 (3)	−0.009 (3)	0.018 (3)	−0.009 (3)
C4	0.042 (4)	0.045 (4)	0.041 (4)	−0.009 (3)	0.005 (3)	−0.008 (3)
C5	0.055 (4)	0.045 (4)	0.050 (4)	0.012 (3)	0.012 (4)	0.004 (3)
C6	0.035 (3)	0.035 (4)	0.039 (3)	−0.004 (2)	0.011 (2)	−0.006 (2)
C7	0.033 (3)	0.037 (3)	0.048 (3)	0.002 (3)	0.019 (2)	−0.003 (4)

Geometric parameters (Å, º)

Cu1—N3	1.961 (4)	C1—C2	1.504 (8)
Cu1—N4	1.974 (4)	C1—H1C	0.97
Cu1—N1	1.986 (4)	C1—H1D	0.97
Cu1—N2	2.067 (4)	C2—C3	1.493 (8)
Cu1—S1^i	2.8386 (17)	C2—H2A	0.97
S1—C6	1.649 (6)	C2—H2B	0.97
S2—C7	1.623 (6)	C3—H3A	0.97
N1—C1	1.472 (7)	C3—H3B	0.97
N1—H1A	0.90	C4—H4A	0.96
N1—H1B	0.90	C4—H4B	0.96
N2—C4	1.489 (7)	C4—H4C	0.96
N2—C3	1.495 (6)	C5—H5A	0.96
N2—C5	1.497 (9)	C5—H5B	0.96
N3—C6	1.140 (6)	C5—H5C	0.96
N4—C7	1.134 (6)
N3—Cu1—N4	88.0 (2)	C2—C1—H1D	109.5
N3—Cu1—N1	157.3 (3)	H1C—C1—H1D	108.1
N4—Cu1—N1	88.1 (2)	C3—C2—C1	114.6 (5)
N3—Cu1—N2	90.6 (2)	C3—C2—H2A	108.6
N4—Cu1—N2	177.9 (4)	C1—C2—H2A	108.6
N1—Cu1—N2	92.6 (2)	C3—C2—H2B	108.6
N1—Cu1—S1^i	97.6 (3)	C1—C2—H2B	108.6
N2—Cu1—S1^i	90.9 (3)	H2A—C2—H2B	107.6
N3—Cu1—S1^i	104.8 (3)	C2—C3—N2	116.7 (5)
N4—Cu1—S1^i	90.9 (3)	C2—C3—H3A	108.1
C1—N1—Cu1	119.4 (4)	N2—C3—H3A	108.1
C1—N1—H1A	107.5	C2—C3—H3B	108.1
Cu1—N1—H1A	107.5	N2—C3—H3B	108.1
C1—N1—H1B	107.5	H3A—C3—H3B	107.3
Cu1—N1—H1B	107.5	N2—C4—H4A	109.5
H1A—N1—H1B	107.0	N2—C4—H4B	109.5
C4—N2—C3	106.6 (5)	H4A—C4—H4B	109.5
C4—N2—C5	107.2 (5)	N2—C4—H4C	109.5
C3—N2—C5	110.6 (5)	H4A—C4—H4C	109.5
C4—N2—Cu1	110.7 (4)	H4B—C4—H4C	109.5
C3—N2—Cu1	114.1 (3)	N2—C5—H5A	109.5
C5—N2—Cu1	107.4 (4)	N2—C5—H5B	109.5
C6—N3—Cu1	160.8 (6)	H5A—C5—H5B	109.5
C7—N4—Cu1	171.6 (5)	N2—C5—H5C	109.5
N1—C1—C2	110.7 (4)	H5A—C5—H5C	109.5
N1—C1—H1C	109.5	H5B—C5—H5C	109.5
C2—C1—H1C	109.5	N3—C6—S1	178.6 (6)
N1—C1—H1D	109.5	N4—C7—S2	178.7 (8)

Symmetry code: (i) −x+1, y−1/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1B···S1^ii	0.90	2.58	3.474 (5)	170
N1—H1A···S1^iii	0.90	2.74	3.591 (5)	159
C4—H4A···N3	0.96	2.38	2.947 (8)	119

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