catena-Poly[[chloro­(2,2′-diamino-4,4′-bi-1,3-thia­zole-κ²N,N′)cadmium(II)]-μ-glycinato-κ²N,O:O′]

In the polymeric title complex, [Cd(C₂H₄NO₂)Cl(C₆H₆N₄S₂)]_n, the glycinate anions bridge neighbouring Cd^II ions to form zigzag chains along the b axis direction. The Cd^II ion is coordinated by two glycinate ions (one O-monodentate and one N,O-bidentate), a Cl⁻ ion and a bidentate diamino­bithia­zole ligand in a distorted octa­hedral geometry. Various N—H...O and N—H...Cl hydrogen bonds between adjacent complex chains help to consolidate the crystal packing.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.014
• wR factor = 0.034
• Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?
PLAT322_ALERT_2_C Check Hybridisation of  S2     in Main Residue .          ?

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               2976
           Count of symmetry unique reflns         1583
           Completeness (_total/calc)            188.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1393
           Fraction of Friedel pairs measured     0.880
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   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

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[chloro(2,2'-diamino-4,4'-bi-1,3-thiazole-κ²N,N')cadmium(II)]- µ-glycinato-κ²N,O:O']

Crystal data

[Cd(C2H4NO2)Cl(C6H6N4S2)]	F(000) = 412
Mr = 420.18	Dx = 2.133 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 2650 reflections
a = 7.0335 (7) Å	θ = 2.5–26.0°
b = 10.2471 (8) Å	µ = 2.20 mm^−1
c = 9.4840 (8) Å	T = 295 K
β = 106.830 (6)°	Prism, yellow
V = 654.26 (10) Å^3	0.25 × 0.20 × 0.15 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	2976 independent reflections
Radiation source: fine-focus sealed tube	2950 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 2.2°
ω scans	h = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −13→13
Tmin = 0.582, Tmax = 0.710	l = −12→12
12962 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difmap (N-H) and geom (C-H)
R[F^2 > 2σ(F^2)] = 0.014	H-atom parameters constrained
wR(F^2) = 0.034	w = 1/[σ^2(Fo^2) + (0.0182P)^2 + 0.0651P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.002
2976 reflections	Δρmax = 0.22 e Å^−3
172 parameters	Δρmin = −0.38 e Å^−3
1 restraint	Absolute structure: Flack (1983), with 1393 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.010 (12)

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
Cd	0.570486 (15)	0.100183 (9)	0.431998 (11)	0.02524 (4)
O1	0.4909 (3)	0.32285 (15)	0.52342 (18)	0.0438 (4)
O2	0.3413 (2)	0.41217 (13)	0.67470 (16)	0.0322 (3)
Cl	0.90941 (7)	0.11584 (7)	0.62495 (6)	0.04370 (13)
N1	0.27797 (18)	0.0964 (3)	0.22900 (14)	0.0264 (3)
N2	0.0660 (3)	−0.05679 (19)	0.2909 (2)	0.0428 (4)
H2A	0.1716	−0.0891	0.3552	0.064*
H2B	−0.0474	−0.0726	0.2938	0.064*
N3	0.6207 (2)	0.23905 (15)	0.25377 (17)	0.0245 (3)
N4	0.9495 (3)	0.30874 (19)	0.3519 (2)	0.0423 (4)
H4A	1.0216	0.3789	0.3539	0.063*
H4B	0.9533	0.2627	0.4259	0.063*
N5	0.4075 (3)	0.07483 (14)	0.60778 (19)	0.0361 (4)
H5A	0.2734	0.0656	0.5682	0.054*
H5B	0.4662	0.0056	0.6513	0.054*
S1	−0.07178 (6)	0.09358 (10)	0.04747 (5)	0.03474 (10)
S2	0.72540 (8)	0.41529 (5)	0.09929 (6)	0.03448 (11)
C1	0.2741 (3)	0.18930 (17)	0.1212 (2)	0.0251 (3)
C2	0.0975 (3)	0.20210 (19)	0.0165 (2)	0.0315 (4)
H2	0.0717	0.2613	−0.0611	0.038*
C3	0.1053 (3)	0.03965 (19)	0.2055 (2)	0.0285 (4)
C4	0.4579 (3)	0.26266 (17)	0.13318 (19)	0.0254 (3)
C5	0.4874 (3)	0.35441 (19)	0.0383 (2)	0.0316 (4)
H5	0.3926	0.3806	−0.0474	0.038*
C6	0.7727 (3)	0.31265 (19)	0.2516 (2)	0.0286 (4)
C7	0.4149 (3)	0.31634 (17)	0.6261 (2)	0.0254 (4)
C8	0.4197 (3)	0.18663 (19)	0.7056 (2)	0.0310 (4)
H8A	0.5417	0.1810	0.7859	0.037*
H8B	0.3094	0.1834	0.7477	0.037*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd	0.02849 (6)	0.02382 (6)	0.02365 (6)	0.00069 (6)	0.00793 (4)	0.00046 (6)
O1	0.0651 (10)	0.0293 (8)	0.0495 (10)	0.0063 (7)	0.0363 (8)	0.0102 (6)
O2	0.0362 (7)	0.0220 (7)	0.0407 (8)	0.0031 (6)	0.0149 (6)	0.0003 (6)
Cl	0.0385 (2)	0.0377 (3)	0.0435 (2)	0.0031 (2)	−0.00612 (18)	−0.0020 (3)
N1	0.0256 (6)	0.0258 (6)	0.0288 (6)	−0.0001 (10)	0.0093 (5)	0.0032 (9)
N2	0.0337 (9)	0.0412 (10)	0.0560 (11)	−0.0071 (8)	0.0166 (8)	0.0127 (9)
N3	0.0268 (7)	0.0225 (7)	0.0258 (7)	−0.0021 (6)	0.0099 (6)	−0.0006 (6)
N4	0.0320 (9)	0.0384 (10)	0.0530 (11)	−0.0115 (8)	0.0067 (8)	0.0027 (8)
N5	0.0516 (9)	0.0203 (10)	0.0428 (8)	−0.0025 (7)	0.0241 (7)	−0.0015 (6)
S1	0.02431 (18)	0.0348 (2)	0.0416 (2)	−0.0006 (2)	0.00390 (15)	−0.0028 (3)
S2	0.0421 (3)	0.0250 (2)	0.0436 (3)	−0.00310 (19)	0.0237 (2)	0.00484 (19)
C1	0.0285 (9)	0.0227 (8)	0.0255 (8)	0.0020 (7)	0.0103 (7)	0.0004 (6)
C2	0.0325 (9)	0.0291 (9)	0.0313 (10)	0.0018 (8)	0.0066 (8)	0.0019 (7)
C3	0.0264 (8)	0.0275 (9)	0.0329 (9)	0.0021 (7)	0.0107 (7)	−0.0019 (7)
C4	0.0287 (8)	0.0236 (8)	0.0254 (8)	0.0004 (7)	0.0102 (7)	−0.0009 (7)
C5	0.0368 (10)	0.0292 (9)	0.0311 (11)	0.0015 (8)	0.0133 (9)	0.0027 (8)
C6	0.0333 (9)	0.0210 (9)	0.0356 (10)	−0.0018 (7)	0.0166 (8)	−0.0023 (7)
C7	0.0241 (8)	0.0224 (9)	0.0286 (9)	0.0005 (7)	0.0058 (7)	0.0016 (7)
C8	0.0430 (10)	0.0236 (8)	0.0303 (9)	−0.0007 (8)	0.0166 (8)	0.0019 (7)

Geometric parameters (Å, º)

Cd—Cl	2.5556 (5)	N4—H4A	0.8766
Cd—N1	2.3764 (12)	N4—H4B	0.8399
Cd—N3	2.3137 (15)	N5—C8	1.461 (2)
Cd—N5	2.2951 (17)	N5—H5A	0.9135
Cd—O1	2.5598 (16)	N5—H5B	0.8632
Cd—O2^i	2.3418 (13)	S1—C2	1.715 (2)
O1—C7	1.241 (2)	S1—C3	1.738 (2)
O2—C7	1.258 (2)	S2—C5	1.722 (2)
O2—Cd^ii	2.3418 (13)	S2—C6	1.739 (2)
N1—C3	1.307 (3)	C1—C2	1.353 (3)
N1—C1	1.391 (3)	C1—C4	1.471 (2)
N2—C3	1.355 (3)	C2—H2	0.9300
N2—H2A	0.8781	C4—C5	1.358 (3)
N2—H2B	0.8224	C5—H5	0.9300
N3—C6	1.313 (2)	C7—C8	1.524 (3)
N3—C4	1.386 (2)	C8—H8A	0.9700
N4—C6	1.329 (3)	C8—H8B	0.9700
Cl—Cd—N1	172.06 (4)	C8—N5—H5B	114.1
Cl—Cd—N3	100.16 (4)	Cd—N5—H5B	99.8
Cl—Cd—N5	92.61 (5)	H5A—N5—H5B	113.9
Cl—Cd—O1	87.23 (5)	C2—S1—C3	89.67 (9)
Cl—Cd—O2^i	92.99 (4)	C5—S2—C6	89.63 (9)
N1—Cd—N3	72.40 (6)	C2—C1—N1	115.09 (16)
N1—Cd—N5	95.12 (5)	C2—C1—C4	127.32 (17)
N1—Cd—O1	93.78 (8)	N1—C1—C4	117.59 (15)
N1—Cd—O2^i	84.96 (7)	C1—C2—S1	110.28 (15)
N3—Cd—N5	144.53 (5)	C1—C2—H2	124.9
N3—Cd—O1	78.11 (5)	S1—C2—H2	124.9
N3—Cd—O2^i	94.28 (5)	N1—C3—N2	124.26 (18)
N5—Cd—O1	69.55 (5)	N1—C3—S1	113.82 (15)
N5—Cd—O2^i	118.12 (5)	N2—C3—S1	121.86 (15)
O1—Cd—O2^i	172.29 (5)	C5—C4—N3	114.77 (17)
C7—O1—Cd	113.83 (11)	C5—C4—C1	127.04 (17)
C7—O2—Cd^ii	107.18 (12)	N3—C4—C1	118.18 (15)
C3—N1—C1	111.10 (14)	C4—C5—S2	110.42 (15)
C3—N1—Cd	133.58 (14)	C4—C5—H5	124.8
C1—N1—Cd	114.35 (13)	S2—C5—H5	124.8
C3—N2—H2A	114.4	N3—C6—N4	124.64 (18)
C3—N2—H2B	122.1	N3—C6—S2	113.53 (14)
H2A—N2—H2B	122.4	N4—C6—S2	121.80 (14)
C6—N3—C4	111.66 (15)	O1—C7—O2	124.17 (17)
C6—N3—Cd	131.44 (13)	O1—C7—C8	118.85 (16)
C4—N3—Cd	116.47 (11)	O2—C7—C8	116.89 (16)
C6—N4—H4A	113.9	N5—C8—C7	112.39 (15)
C6—N4—H4B	114.3	N5—C8—H8A	109.1
H4A—N4—H4B	124.4	C7—C8—H8A	109.1
C8—N5—Cd	115.01 (11)	N5—C8—H8B	109.1
C8—N5—H5A	101.9	C7—C8—H8B	109.1
Cd—N5—H5A	112.8	H8A—C8—H8B	107.9

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···O1^i	0.88	2.49	3.340 (3)	164
N2—H2B···O2^iii	0.82	2.18	2.993 (3)	171
N4—H4A···Cl^iv	0.88	2.47	3.288 (2)	155
N4—H4B···Cl	0.84	2.50	3.334 (2)	171
N5—H5A···Cl^v	0.91	2.81	3.579 (2)	142

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