1,1′-Di-n-butyl-4,4′-bipyridinium 2.375-bromido-1.625-chloridocadmate

Wang, W.-J.; Yue, J.-M.; Niu, Y.-Y.; Ng, S.W.

doi:10.1107/S1600536811000080

1,1'-Di-n-butyl-4,4'-bipyridinium 2.375-bromido-1.625-chloridocadmate

W.-J. Wang, J.-M. Yue, Y.-Y. Niu and S. W. Ng

The title salt, (C₁₈H₂₆N₂)[CdBr_2.375Cl_1.625], consists of non-interacting cations and tetrahedral cadmate(II) anions. The halogen atoms are all disordered, the bromine components being in 0.9035 (17):0.0965 (17), 0.6581 (18):0.3419 (18), 0.5019 (19):0.4981 (19) and 0.6847 (19):0.3153 (18) ratios. The aromatic rings of the cation are twisted by 25.0 (1)°.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536811000080/xu5137sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536811000080/xu5137Isup2.hkl Contains datablock I

CCDC reference: 811152

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.031
wR factor = 0.078
Data-to-parameter ratio = 22.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT233_ALERT_4_C Hirshfeld (M-X Solvent)    Cd1    --  Br2     ..      10.27 su
PLAT233_ALERT_4_C Hirshfeld (M-X Solvent)    Cd1    --  Br3     ..      11.16 su
PLAT233_ALERT_4_C Hirshfeld (M-X Solvent)    Cd1    --  Cl3     ..      11.16 su
PLAT233_ALERT_4_C Hirshfeld (M-X Solvent)    Cd1    --  Cl2     ..      10.27 su

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          5
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      44.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Comment top

The class of 1,1'-dialkyl-4,4'-bipyridinium bromides represents a class of ammonium salts that are excellent directing regents for the construction of metal–organic architectures. In a previous study, the reaction of a similar salt, 1,1'-(propane-1,3-diyl)dipyridinium dibromide, with cadmium dichloride, yielded the salt as a dibromidodichlorodocadmate; the halogen atoms are all disordered. In the present study, the reaction of 1,1'-dibutyl-4,4'-bipyridinium dibromide with cadmium dichloride yielded a similarly disordered cadmate counterion whose bromine:chloride ratio is 2.375:1.625 (Scheme I, Fig. 1).

Related literature top

For the synthesis of the cation, see: Hou et al. (2005). For a similar disordered tetrahalogenocadmate, see: Liu et al. (2007).

Experimental top

1,1'-Dibutyl-4,4'-bipyridinium dibromide was synthesized by using a literature method (Hou et al., 2005). 1-Bromobutane (30 mmol, 4.11 g) and 4,4′-bipyridyl (10 mmol, 1.56 g) were dissolved in acetonitrile (20 ml). The solution was heated at 343–353 K for 48 h. The yellow precipitate that formed was collected and recrystallized from a methanol/ether mixture to give a white powder (4.2 g, 90% yield.)

A methanol solution (10 ml) of the dibromide salt (0.43 g, 1.0 mmol) was added to a solution of cadmium dichloride (0.184 g, 1.0 mmol) dissolved in an DMF/H₂O (4:1) mixture (10 ml) to precipitiate a white solid. This dissolved when DMF was added. The solution was filtered and then set aside for the growth of colorless crystals (40% yield) after a week. The crystals are not soluble in common solvents.

Computing details top

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of [C₁₈H₂₆N₂]²⁺ [Br_2.375Cl_1.625Cd]^2- at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius. The halogen atoms are all disordered, and are represented as bromide atoms.

1,1'-Di-n-butyl-4,4'-bipyridinium 2.375-bromido-1.625-chloridocadmate top

Crystal data top

(C₁₈H₂₆N₂)[CdBr_2.375Cl_1.625]	F(000) = 1227
M_r = 630.20	D_x = 1.798 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 8220 reflections
a = 8.6969 (5) Å	θ = 2.4–28.3°
b = 16.6024 (10) Å	µ = 5.21 mm⁻¹
c = 16.6881 (10) Å	T = 100 K
β = 104.936 (1)°	Prism, colorless
V = 2328.2 (2) Å³	0.30 × 0.30 × 0.10 mm
Z = 4

Data collection top

Bruker SMART APEX diffractometer	5354 independent reflections
Radiation source: fine-focus sealed tube	4487 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.045
ω scans	θ_max = 27.5°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
T_min = 0.304, T_max = 0.624	k = −21→21
21634 measured reflections	l = −21→21

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.078	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.037P)² + 2.9972P] where P = (F_o² + 2F_c²)/3
5354 reflections	(Δ/σ)_max = 0.001
234 parameters	Δρ_max = 1.49 e Å⁻³
5 restraints	Δρ_min = −1.27 e Å⁻³

Crystal data top

(C₁₈H₂₆N₂)[CdBr_2.375Cl_1.625]	V = 2328.2 (2) Å³
M_r = 630.20	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 8.6969 (5) Å	µ = 5.21 mm⁻¹
b = 16.6024 (10) Å	T = 100 K
c = 16.6881 (10) Å	0.30 × 0.30 × 0.10 mm
β = 104.936 (1)°

Data collection top

Bruker SMART APEX diffractometer	5354 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	4487 reflections with I > 2σ(I)
T_min = 0.304, T_max = 0.624	R_int = 0.045
21634 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	5 restraints
wR(F²) = 0.078	H-atom parameters constrained
S = 1.02	Δρ_max = 1.49 e Å⁻³
5354 reflections	Δρ_min = −1.27 e Å⁻³
234 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.40196 (3)	0.424706 (15)	0.232277 (14)	0.01974 (7)
Br1	0.22214 (4)	0.35248 (2)	0.10618 (2)	0.02326 (11)	0.9035 (17)
Br2	0.23823 (5)	0.48953 (3)	0.32488 (2)	0.02183 (13)	0.6581 (18)
Br3	0.62807 (6)	0.34583 (3)	0.32995 (3)	0.02465 (15)	0.4981 (19)
Br4	0.53176 (7)	0.53958 (4)	0.17615 (3)	0.02306 (17)	0.3153 (19)
Cl1	0.22214 (4)	0.35248 (2)	0.10618 (2)	0.02326 (11)	0.0965 (17)
Cl2	0.23823 (5)	0.48953 (3)	0.32488 (2)	0.02183 (13)	0.3419 (18)
Cl3	0.62807 (6)	0.34583 (3)	0.32995 (3)	0.02465 (15)	0.5019 (19)
Cl4	0.53176 (7)	0.53958 (4)	0.17615 (3)	0.02306 (17)	0.6847 (19)
N1	0.8621 (3)	0.47579 (17)	0.09803 (18)	0.0213 (6)
N2	0.4249 (3)	0.11942 (17)	0.06874 (17)	0.0197 (6)
C1	0.9057 (6)	0.7653 (3)	0.1760 (3)	0.0485 (12)
H1A	0.9725	0.8134	0.1798	0.073*
H1B	0.8931	0.7519	0.2311	0.073*
H1C	0.8011	0.7758	0.1383	0.073*
C2	0.9844 (5)	0.6951 (2)	0.1432 (3)	0.0393 (10)
H2A	0.9944	0.7081	0.0869	0.047*
H2B	1.0926	0.6866	0.1795	0.047*
C3	0.8885 (5)	0.6192 (2)	0.1401 (3)	0.0326 (9)
H3A	0.7786	0.6288	0.1062	0.039*
H3B	0.8832	0.6049	0.1969	0.039*
C4	0.9603 (4)	0.5501 (2)	0.1036 (2)	0.0264 (8)
H4A	0.9689	0.5651	0.0475	0.032*
H4B	1.0689	0.5393	0.1385	0.032*
C5	0.8900 (4)	0.4246 (2)	0.1624 (2)	0.0227 (7)
H5	0.9711	0.4363	0.2113	0.027*
C6	0.8021 (4)	0.3558 (2)	0.1579 (2)	0.0222 (7)
H6	0.8222	0.3202	0.2040	0.027*
C7	0.6840 (4)	0.3373 (2)	0.08722 (19)	0.0186 (7)
C8	0.6557 (4)	0.3926 (2)	0.0221 (2)	0.0237 (7)
H8	0.5749	0.3823	−0.0272	0.028*
C9	0.7442 (4)	0.4616 (2)	0.0293 (2)	0.0246 (7)
H9	0.7222	0.4999	−0.0145	0.029*
C10	0.4928 (4)	0.1502 (2)	0.1435 (2)	0.0222 (7)
H10	0.4818	0.1232	0.1919	0.027*
C11	0.5781 (4)	0.2205 (2)	0.1510 (2)	0.0199 (7)
H11	0.6269	0.2416	0.2044	0.024*
C12	0.5935 (4)	0.26102 (19)	0.0800 (2)	0.0180 (6)
C13	0.5245 (4)	0.2266 (2)	0.0037 (2)	0.0209 (7)
H13	0.5354	0.2519	−0.0456	0.025*
C14	0.4404 (4)	0.1562 (2)	−0.0009 (2)	0.0214 (7)
H14	0.3927	0.1330	−0.0535	0.026*
C15	0.3217 (4)	0.0467 (2)	0.0626 (2)	0.0266 (8)
H15A	0.3777	0.0048	0.1015	0.032*
H15B	0.2982	0.0246	0.0057	0.032*
C16	0.1663 (5)	0.0697 (2)	0.0838 (3)	0.0317 (8)
H16A	0.1011	0.0205	0.0824	0.038*
H16B	0.1915	0.0912	0.1410	0.038*
C17	0.0703 (4)	0.1309 (2)	0.0261 (2)	0.0313 (8)
H17A	0.0397	0.1083	−0.0307	0.038*
H17B	0.1372	0.1790	0.0252	0.038*
C18	−0.0791 (5)	0.1565 (3)	0.0506 (3)	0.0444 (11)
H18A	−0.1375	0.1961	0.0107	0.067*
H18B	−0.0495	0.1805	0.1062	0.067*
H18C	−0.1467	0.1093	0.0509	0.067*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02436 (13)	0.01957 (13)	0.01644 (12)	−0.00087 (9)	0.00734 (10)	−0.00126 (9)
Br1	0.0256 (2)	0.0214 (2)	0.02208 (19)	0.00007 (14)	0.00474 (15)	−0.00461 (14)
Br2	0.0222 (2)	0.0263 (2)	0.0179 (2)	−0.00361 (16)	0.00688 (16)	−0.00281 (16)
Br3	0.0347 (3)	0.0242 (3)	0.0167 (2)	0.0036 (2)	0.0096 (2)	−0.00047 (19)
Br4	0.0288 (3)	0.0255 (3)	0.0168 (3)	−0.0041 (2)	0.0094 (2)	0.0004 (2)
Cl1	0.0256 (2)	0.0214 (2)	0.02208 (19)	0.00007 (14)	0.00474 (15)	−0.00461 (14)
Cl2	0.0222 (2)	0.0263 (2)	0.0179 (2)	−0.00361 (16)	0.00688 (16)	−0.00281 (16)
Cl3	0.0347 (3)	0.0242 (3)	0.0167 (2)	0.0036 (2)	0.0096 (2)	−0.00047 (19)
Cl4	0.0288 (3)	0.0255 (3)	0.0168 (3)	−0.0041 (2)	0.0094 (2)	0.0004 (2)
N1	0.0219 (14)	0.0195 (15)	0.0245 (15)	−0.0002 (11)	0.0099 (12)	−0.0017 (12)
N2	0.0199 (14)	0.0162 (14)	0.0226 (14)	0.0030 (11)	0.0050 (11)	0.0009 (11)
C1	0.057 (3)	0.028 (2)	0.046 (3)	0.004 (2)	−0.012 (2)	−0.006 (2)
C2	0.044 (2)	0.030 (2)	0.040 (2)	−0.0057 (19)	0.004 (2)	0.0020 (18)
C3	0.0293 (19)	0.029 (2)	0.042 (2)	−0.0049 (16)	0.0124 (17)	−0.0086 (18)
C4	0.0270 (18)	0.0233 (19)	0.0318 (19)	−0.0068 (14)	0.0126 (16)	−0.0020 (15)
C5	0.0216 (16)	0.0253 (19)	0.0212 (16)	−0.0018 (14)	0.0059 (14)	−0.0021 (14)
C6	0.0228 (17)	0.0250 (19)	0.0195 (16)	−0.0005 (14)	0.0071 (14)	−0.0011 (14)
C7	0.0197 (15)	0.0200 (17)	0.0174 (15)	0.0032 (13)	0.0073 (13)	−0.0009 (13)
C8	0.0242 (17)	0.0265 (19)	0.0207 (17)	−0.0025 (14)	0.0061 (14)	−0.0018 (14)
C9	0.0270 (17)	0.0252 (19)	0.0230 (17)	0.0011 (15)	0.0092 (15)	0.0020 (14)
C10	0.0277 (18)	0.0211 (18)	0.0177 (16)	0.0030 (14)	0.0053 (14)	0.0024 (13)
C11	0.0211 (16)	0.0210 (17)	0.0173 (16)	0.0030 (13)	0.0047 (13)	0.0007 (13)
C12	0.0183 (15)	0.0171 (16)	0.0196 (15)	0.0055 (12)	0.0067 (13)	−0.0004 (13)
C13	0.0207 (16)	0.0243 (18)	0.0190 (16)	0.0008 (13)	0.0077 (13)	−0.0010 (14)
C14	0.0221 (16)	0.0233 (18)	0.0186 (16)	0.0010 (14)	0.0048 (13)	−0.0043 (13)
C15	0.0301 (19)	0.0168 (17)	0.0313 (19)	−0.0029 (14)	0.0048 (16)	0.0018 (15)
C16	0.031 (2)	0.028 (2)	0.036 (2)	−0.0106 (16)	0.0089 (17)	0.0005 (17)
C17	0.0294 (19)	0.028 (2)	0.037 (2)	−0.0022 (16)	0.0102 (17)	−0.0013 (17)
C18	0.028 (2)	0.046 (3)	0.062 (3)	−0.0073 (19)	0.016 (2)	−0.006 (2)

Geometric parameters (Å, º) top

Cd1—Br4	2.5168 (6)	C7—C8	1.394 (5)
Cd1—Br3	2.5665 (6)	C7—C12	1.479 (5)
Cd1—Br1	2.5720 (4)	C8—C9	1.369 (5)
Cd1—Br2	2.5901 (5)	C8—H8	0.9500
N1—C5	1.342 (4)	C9—H9	0.9500
N1—C9	1.348 (5)	C10—C11	1.370 (5)
N1—C4	1.489 (4)	C10—H10	0.9500
N2—C10	1.337 (4)	C11—C12	1.398 (4)
N2—C14	1.350 (4)	C11—H11	0.9500
N2—C15	1.492 (4)	C12—C13	1.384 (5)
C1—C2	1.523 (6)	C13—C14	1.371 (5)
C1—H1A	0.9800	C13—H13	0.9500
C1—H1B	0.9800	C14—H14	0.9500
C1—H1C	0.9800	C15—C16	1.531 (5)
C2—C3	1.505 (5)	C15—H15A	0.9900
C2—H2A	0.9900	C15—H15B	0.9900
C2—H2B	0.9900	C16—C17	1.497 (5)
C3—C4	1.507 (5)	C16—H16A	0.9900
C3—H3A	0.9900	C16—H16B	0.9900
C3—H3B	0.9900	C17—C18	1.521 (5)
C4—H4A	0.9900	C17—H17A	0.9900
C4—H4B	0.9900	C17—H17B	0.9900
C5—C6	1.366 (5)	C18—H18A	0.9800
C5—H5	0.9500	C18—H18B	0.9800
C6—C7	1.385 (5)	C18—H18C	0.9800
C6—H6	0.9500

Br4—Cd1—Br3	106.22 (2)	C9—C8—C7	120.0 (3)
Br4—Cd1—Br1	106.574 (18)	C9—C8—H8	120.0
Br3—Cd1—Br1	119.113 (17)	C7—C8—H8	120.0
Br4—Cd1—Br2	105.991 (18)	N1—C9—C8	120.5 (3)
Br3—Cd1—Br2	106.390 (16)	N1—C9—H9	119.7
Br1—Cd1—Br2	111.718 (15)	C8—C9—H9	119.7
C5—N1—C9	120.8 (3)	N2—C10—C11	120.6 (3)
C5—N1—C4	119.5 (3)	N2—C10—H10	119.7
C9—N1—C4	119.7 (3)	C11—C10—H10	119.7
C10—N2—C14	120.8 (3)	C10—C11—C12	120.0 (3)
C10—N2—C15	119.2 (3)	C10—C11—H11	120.0
C14—N2—C15	119.9 (3)	C12—C11—H11	120.0
C2—C1—H1A	109.5	C13—C12—C11	117.8 (3)
C2—C1—H1B	109.5	C13—C12—C7	121.6 (3)
H1A—C1—H1B	109.5	C11—C12—C7	120.6 (3)
C2—C1—H1C	109.5	C14—C13—C12	120.2 (3)
H1A—C1—H1C	109.5	C14—C13—H13	119.9
H1B—C1—H1C	109.5	C12—C13—H13	119.9
C3—C2—C1	110.9 (4)	N2—C14—C13	120.5 (3)
C3—C2—H2A	109.5	N2—C14—H14	119.8
C1—C2—H2A	109.5	C13—C14—H14	119.8
C3—C2—H2B	109.5	N2—C15—C16	109.5 (3)
C1—C2—H2B	109.5	N2—C15—H15A	109.8
H2A—C2—H2B	108.0	C16—C15—H15A	109.8
C2—C3—C4	111.6 (3)	N2—C15—H15B	109.8
C2—C3—H3A	109.3	C16—C15—H15B	109.8
C4—C3—H3A	109.3	H15A—C15—H15B	108.2
C2—C3—H3B	109.3	C17—C16—C15	113.5 (3)
C4—C3—H3B	109.3	C17—C16—H16A	108.9
H3A—C3—H3B	108.0	C15—C16—H16A	108.9
N1—C4—C3	111.4 (3)	C17—C16—H16B	108.9
N1—C4—H4A	109.3	C15—C16—H16B	108.9
C3—C4—H4A	109.3	H16A—C16—H16B	107.7
N1—C4—H4B	109.3	C16—C17—C18	112.9 (3)
C3—C4—H4B	109.3	C16—C17—H17A	109.0
H4A—C4—H4B	108.0	C18—C17—H17A	109.0
N1—C5—C6	120.1 (3)	C16—C17—H17B	109.0
N1—C5—H5	119.9	C18—C17—H17B	109.0
C6—C5—H5	119.9	H17A—C17—H17B	107.8
C5—C6—C7	121.0 (3)	C17—C18—H18A	109.5
C5—C6—H6	119.5	C17—C18—H18B	109.5
C7—C6—H6	119.5	H18A—C18—H18B	109.5
C6—C7—C8	117.5 (3)	C17—C18—H18C	109.5
C6—C7—C12	121.4 (3)	H18A—C18—H18C	109.5
C8—C7—C12	121.1 (3)	H18B—C18—H18C	109.5

C1—C2—C3—C4	177.1 (4)	N2—C10—C11—C12	0.6 (5)
C5—N1—C4—C3	−89.0 (4)	C10—C11—C12—C13	−1.9 (5)
C9—N1—C4—C3	89.4 (4)	C10—C11—C12—C7	179.4 (3)
C2—C3—C4—N1	−178.1 (3)	C6—C7—C12—C13	−154.1 (3)
C9—N1—C5—C6	2.2 (5)	C8—C7—C12—C13	24.6 (4)
C4—N1—C5—C6	−179.4 (3)	C6—C7—C12—C11	24.5 (4)
N1—C5—C6—C7	0.4 (5)	C8—C7—C12—C11	−156.8 (3)
C5—C6—C7—C8	−1.8 (5)	C11—C12—C13—C14	1.8 (5)
C5—C6—C7—C12	176.9 (3)	C7—C12—C13—C14	−179.5 (3)
C6—C7—C8—C9	0.7 (5)	C10—N2—C14—C13	−0.9 (5)
C12—C7—C8—C9	−178.1 (3)	C15—N2—C14—C13	174.8 (3)
C5—N1—C9—C8	−3.4 (5)	C12—C13—C14—N2	−0.4 (5)
C4—N1—C9—C8	178.2 (3)	C10—N2—C15—C16	70.9 (4)
C7—C8—C9—N1	1.9 (5)	C14—N2—C15—C16	−104.9 (3)
C14—N2—C10—C11	0.8 (5)	N2—C15—C16—C17	61.5 (4)
C15—N2—C10—C11	−174.9 (3)	C15—C16—C17—C18	−176.9 (3)

Experimental details

Crystal data
Chemical formula	(C₁₈H₂₆N₂)[CdBr_2.375Cl_1.625]
M_r	630.20
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	100
a, b, c (Å)	8.6969 (5), 16.6024 (10), 16.6881 (10)
β (°)	104.936 (1)
V (Å³)	2328.2 (2)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	5.21
Crystal size (mm)	0.30 × 0.30 × 0.10

Data collection
Diffractometer	Bruker SMART APEX diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.304, 0.624
No. of measured, independent and observed [I > 2σ(I)] reflections	21634, 5354, 4487
R_int	0.045
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.078, 1.02
No. of reflections	5354
No. of parameters	234
No. of restraints	5
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.49, −1.27

Computer programs: APEX2 (Bruker, 2009), SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010).

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Format		BIBTeX
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		CIF
		SGML
		Text
		Plain Text

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