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In the title compound, [Cu(C7H5O2)Cl(C14H12N2)], the CuII ion is five-coordinated in a distorted square-pyramidal geometry by two O atoms from one benzoate anion, two N atoms from one 2,9-dimethyl-1,10-phenanthroline ligand (dmphen) and one Cl anion. The Cu—N bond lengths are 1.990 (3) and 2.111 (3) Å, while the Cu—O bond lengths are 2.031 (2) and 2.069 (2) Å. The crystal packing seems to be determined by inter­actions between dmphen aromatic rings of neighbouring mol­ecules, with a distance between their ring centroids of 3.978 (5) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807026773/bh2106sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807026773/bh2106Isup2.hkl
Contains datablock I

CCDC reference: 654709

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.040
  • wR factor = 0.118
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 - Cl1 .. 17.25 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O2
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 6.26 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N2 .. 7.67 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1 (2) 2.27
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 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 6 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 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

Copper(II) complexes of 1,10-phenanthroline and its derivatives have attracted much attention because of their peculiar features (Paulovicova et al., 2001; Pallenberg et al., 1995). Recently, we obtained the title mononuclear copper(II) complex, (I), by reaction of copper dichloride, sodium benzoate and 2,9-dimethyl-1,10-phenanthroline (dmphen) in an ethanol/water mixture, and its crystal structure is reported here.

The CuII ion in (I) has a distorted square-pyramidal geometry, with the apical position occupied by one Cl- anion (Fig. 1). Two N atoms of one dmphen molecule and two O atoms of one benzoate anion form the basal plane.

Molecules in the crystal are arranged in chains formed by ππ stacking of the dmphen molecules (Fig. 2). These intermolecular interactions occur between rings C8···C11/N1/C13 and C2···C5/C14/N2 within the staggered conformation. The distance between the ring centroids X(1 A) and X(1B) and the perpendicular distance from X(1 A) to X(1B) rings (symmetry code for symmetry related molecules: 1 + x, 1/2 + y, -z) are 3.978 (5) and 3.614 (5) Å, respectively. The dihedral angle between these planes is 2.8 (5)°.

Related literature top

For related literature, see: Pallenberg et al. (1995); Tian & Long (2000); Paulovicova et al. (2001); Lemoine et al. (2003).

Experimental top

To a solution of 2,9-dimethyl-1,10-phenanthroline hemihydrate (C14H12N2.0.5 H2O, 0.22 g, 1 mmol) and sodium benzoate (0.17 g, 1 mmol) in ethanol/water (20 ml) was added a solution of CuCl2.2H2O (0.18 g, 1 mmol) in distilled water (10 ml). The resulting solution was refluxed for 1 h and then a pale green precipitate was filtered. Blue single crystals of (I) were obtained by slow evaporation of the filtrate after 1 d.

Refinement top

H atoms were positioned geometrically and treated as riding, with C—H distances in the range 0.95–0.99 Å and with Uiso(H) = 1.2Ueq(C).

Structure description top

Copper(II) complexes of 1,10-phenanthroline and its derivatives have attracted much attention because of their peculiar features (Paulovicova et al., 2001; Pallenberg et al., 1995). Recently, we obtained the title mononuclear copper(II) complex, (I), by reaction of copper dichloride, sodium benzoate and 2,9-dimethyl-1,10-phenanthroline (dmphen) in an ethanol/water mixture, and its crystal structure is reported here.

The CuII ion in (I) has a distorted square-pyramidal geometry, with the apical position occupied by one Cl- anion (Fig. 1). Two N atoms of one dmphen molecule and two O atoms of one benzoate anion form the basal plane.

Molecules in the crystal are arranged in chains formed by ππ stacking of the dmphen molecules (Fig. 2). These intermolecular interactions occur between rings C8···C11/N1/C13 and C2···C5/C14/N2 within the staggered conformation. The distance between the ring centroids X(1 A) and X(1B) and the perpendicular distance from X(1 A) to X(1B) rings (symmetry code for symmetry related molecules: 1 + x, 1/2 + y, -z) are 3.978 (5) and 3.614 (5) Å, respectively. The dihedral angle between these planes is 2.8 (5)°.

For related literature, see: Pallenberg et al. (1995); Tian & Long (2000); Paulovicova et al. (2001); Lemoine et al. (2003).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), with atom labels and 50% probability displacement ellipsoids for non-H atoms.
[Figure 2] Fig. 2. The ππ interactions between dmphen ligands in the crystal structure of (I). H atoms have been omitted for clarity.
(Benzoato-κ2O,O')chlorido(2,9-dimethyl-1,10-phenanthroline- κ2N,N')copper(II) top
Crystal data top
[Cu(C7H5O2)Cl(C14H12N2)]F(000) = 876
Mr = 428.36Dx = 1.514 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4230 reflections
a = 8.0991 (8) Åθ = 2.6–22.1°
b = 15.9385 (15) ŵ = 1.32 mm1
c = 15.0440 (14) ÅT = 291 K
β = 104.610 (1)°Block, blue
V = 1879.2 (3) Å30.36 × 0.27 × 0.24 mm
Z = 4
Data collection top
SMART CCD area-detector
diffractometer
3499 independent reflections
Radiation source: fine-focus sealed tube2627 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 25.5°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 99
Tmin = 0.634, Tmax = 0.727k = 1919
14114 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.118H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0601P)2 + 0.8256P]
where P = (Fo2 + 2Fc2)/3
3499 reflections(Δ/σ)max < 0.001
246 parametersΔρmax = 0.55 e Å3
0 restraintsΔρmin = 0.28 e Å3
Crystal data top
[Cu(C7H5O2)Cl(C14H12N2)]V = 1879.2 (3) Å3
Mr = 428.36Z = 4
Monoclinic, P21/nMo Kα radiation
a = 8.0991 (8) ŵ = 1.32 mm1
b = 15.9385 (15) ÅT = 291 K
c = 15.0440 (14) Å0.36 × 0.27 × 0.24 mm
β = 104.610 (1)°
Data collection top
SMART CCD area-detector
diffractometer
3499 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
2627 reflections with I > 2σ(I)
Tmin = 0.634, Tmax = 0.727Rint = 0.021
14114 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0400 restraints
wR(F2) = 0.118H-atom parameters constrained
S = 1.03Δρmax = 0.55 e Å3
3499 reflectionsΔρmin = 0.28 e Å3
246 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.25490 (5)0.18713 (2)0.62658 (3)0.06726 (17)
Cl10.51574 (12)0.20729 (7)0.72554 (7)0.0892 (3)
O10.0325 (3)0.23262 (14)0.6526 (2)0.0883 (7)
O20.1888 (4)0.30772 (16)0.5907 (2)0.1047 (9)
N10.2118 (3)0.06795 (16)0.6532 (2)0.0692 (7)
N20.2893 (3)0.13257 (18)0.50468 (17)0.0654 (7)
C10.3686 (5)0.2577 (3)0.4339 (3)0.0989 (13)
H1A0.26190.28720.41910.148*
H1B0.43060.27040.38900.148*
H1C0.43440.27470.49360.148*
C20.3361 (4)0.1660 (3)0.4340 (2)0.0798 (10)
C30.3579 (5)0.1140 (4)0.3609 (3)0.1068 (15)
H30.39250.13750.31200.128*
C40.3290 (5)0.0311 (4)0.3621 (3)0.1126 (17)
H40.34110.00190.31320.135*
C50.2808 (4)0.0064 (3)0.4361 (3)0.0914 (12)
C60.2490 (6)0.0936 (3)0.4431 (4)0.1109 (17)
H60.25990.12950.39610.133*
C70.2039 (6)0.1248 (3)0.5157 (4)0.1129 (17)
H70.18290.18210.51780.135*
C80.1869 (4)0.0736 (2)0.5896 (3)0.0878 (12)
C90.1446 (5)0.1015 (3)0.6678 (4)0.1085 (15)
H90.12110.15800.67380.130*
C100.1370 (6)0.0480 (3)0.7348 (4)0.1115 (15)
H100.10880.06790.78720.134*
C110.1711 (5)0.0386 (2)0.7277 (3)0.0916 (11)
C120.1657 (7)0.0984 (3)0.8021 (3)0.1284 (19)
H12A0.26450.13400.81350.193*
H12B0.16470.06800.85700.193*
H12C0.06450.13210.78420.193*
C130.2195 (4)0.0140 (2)0.5848 (3)0.0703 (9)
C140.2637 (4)0.0475 (2)0.5068 (2)0.0702 (9)
C150.0574 (4)0.30065 (18)0.6177 (2)0.0618 (7)
C160.0696 (4)0.36993 (19)0.60953 (19)0.0636 (7)
C170.2333 (4)0.3520 (3)0.6138 (2)0.0802 (10)
H170.26440.29720.62340.096*
C180.3518 (5)0.4165 (3)0.6036 (3)0.1022 (13)
H180.46410.40440.60370.123*
C190.3057 (7)0.4971 (3)0.5935 (3)0.1080 (14)
H190.38580.53990.58820.130*
C200.1434 (7)0.5157 (3)0.5911 (3)0.1134 (15)
H200.11130.57120.58590.136*
C210.0254 (5)0.4515 (2)0.5965 (3)0.0924 (11)
H210.08400.46370.59120.111*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0660 (3)0.0575 (2)0.0816 (3)0.00553 (17)0.0248 (2)0.00678 (18)
Cl10.0797 (6)0.0941 (7)0.0833 (6)0.0101 (5)0.0008 (4)0.0077 (5)
O10.0784 (15)0.0559 (14)0.136 (2)0.0059 (11)0.0374 (15)0.0078 (14)
O20.104 (2)0.0773 (17)0.156 (3)0.0294 (14)0.0753 (19)0.0437 (16)
N10.0591 (14)0.0613 (15)0.0919 (19)0.0120 (12)0.0276 (13)0.0080 (14)
N20.0464 (13)0.0868 (19)0.0587 (15)0.0011 (12)0.0053 (11)0.0053 (13)
C10.088 (3)0.136 (4)0.073 (2)0.009 (3)0.0217 (19)0.023 (2)
C20.0550 (18)0.120 (3)0.0585 (19)0.0011 (18)0.0035 (15)0.005 (2)
C30.070 (2)0.185 (5)0.061 (2)0.000 (3)0.0065 (17)0.010 (3)
C40.075 (3)0.166 (5)0.083 (3)0.019 (3)0.005 (2)0.051 (3)
C50.056 (2)0.114 (3)0.088 (3)0.0143 (19)0.0118 (18)0.034 (2)
C60.082 (3)0.095 (3)0.129 (4)0.019 (2)0.022 (3)0.055 (3)
C70.078 (3)0.077 (3)0.154 (5)0.007 (2)0.027 (3)0.029 (3)
C80.0470 (17)0.070 (2)0.130 (3)0.0055 (15)0.008 (2)0.008 (2)
C90.068 (2)0.082 (3)0.166 (5)0.002 (2)0.012 (3)0.030 (3)
C100.096 (3)0.096 (3)0.154 (4)0.013 (3)0.054 (3)0.046 (3)
C110.086 (2)0.080 (2)0.121 (3)0.018 (2)0.049 (2)0.028 (2)
C120.176 (5)0.116 (4)0.123 (4)0.040 (3)0.095 (4)0.039 (3)
C130.0426 (15)0.065 (2)0.095 (2)0.0062 (13)0.0038 (15)0.0020 (18)
C140.0411 (15)0.081 (2)0.077 (2)0.0106 (14)0.0052 (14)0.0212 (18)
C150.0630 (18)0.0551 (18)0.0635 (18)0.0012 (13)0.0090 (14)0.0038 (14)
C160.0710 (19)0.0636 (18)0.0524 (16)0.0075 (15)0.0087 (14)0.0029 (13)
C170.071 (2)0.082 (2)0.087 (2)0.0052 (18)0.0190 (18)0.0189 (19)
C180.080 (3)0.117 (4)0.112 (3)0.020 (2)0.027 (2)0.019 (3)
C190.112 (4)0.102 (3)0.110 (3)0.046 (3)0.030 (3)0.001 (3)
C200.123 (4)0.077 (3)0.145 (4)0.033 (3)0.042 (3)0.029 (3)
C210.090 (3)0.071 (2)0.120 (3)0.0204 (19)0.035 (2)0.022 (2)
Geometric parameters (Å, º) top
Cu1—N11.990 (3)C7—C81.414 (6)
Cu1—O22.031 (2)C7—H70.9300
Cu1—O12.069 (2)C8—C91.379 (6)
Cu1—N22.111 (3)C8—C131.426 (5)
Cu1—Cl12.2795 (10)C9—C101.334 (7)
Cu1—C152.396 (3)C9—H90.9300
O1—C151.243 (4)C10—C111.417 (6)
O2—C151.236 (4)C10—H100.9300
N1—C111.330 (5)C11—C121.480 (6)
N1—C131.356 (4)C12—H12A0.9600
N2—C21.328 (4)C12—H12B0.9600
N2—C141.374 (4)C12—H12C0.9600
C1—C21.485 (5)C13—C141.414 (5)
C1—H1A0.9600C15—C161.493 (4)
C1—H1B0.9600C16—C171.374 (5)
C1—H1C0.9600C16—C211.376 (5)
C2—C31.424 (6)C17—C181.389 (5)
C3—C41.342 (7)C17—H170.9300
C3—H30.9300C18—C191.357 (6)
C4—C51.402 (7)C18—H180.9300
C4—H40.9300C19—C201.357 (6)
C5—C141.401 (5)C19—H190.9300
C5—C61.423 (6)C20—C211.388 (5)
C6—C71.333 (7)C20—H200.9300
C6—H60.9300C21—H210.9300
N1—Cu1—O2155.33 (11)C9—C8—C13116.6 (4)
N1—Cu1—O195.23 (10)C7—C8—C13117.9 (5)
O2—Cu1—O162.29 (10)C10—C9—C8120.5 (4)
N1—Cu1—N281.37 (12)C10—C9—H9119.8
O2—Cu1—N2104.05 (12)C8—C9—H9119.8
O1—Cu1—N2128.40 (10)C9—C10—C11121.3 (5)
N1—Cu1—Cl1100.58 (8)C9—C10—H10119.4
O2—Cu1—Cl1100.31 (11)C11—C10—H10119.4
O1—Cu1—Cl1122.31 (8)N1—C11—C10120.0 (4)
N2—Cu1—Cl1108.78 (7)N1—C11—C12118.2 (4)
N1—Cu1—C15125.70 (10)C10—C11—C12121.8 (4)
O2—Cu1—C1531.05 (10)C11—C12—H12A109.5
O1—Cu1—C1531.25 (9)C11—C12—H12B109.5
N2—Cu1—C15119.69 (10)H12A—C12—H12B109.5
Cl1—Cu1—C15115.18 (8)C11—C12—H12C109.5
C15—O1—Cu189.06 (19)H12A—C12—H12C109.5
C15—O2—Cu191.0 (2)H12B—C12—H12C109.5
C11—N1—C13119.1 (3)N1—C13—C14117.4 (3)
C11—N1—Cu1126.7 (3)N1—C13—C8122.5 (4)
C13—N1—Cu1114.1 (2)C14—C13—C8120.1 (4)
C2—N2—C14119.4 (3)N2—C14—C5122.8 (4)
C2—N2—Cu1131.1 (3)N2—C14—C13117.6 (3)
C14—N2—Cu1109.4 (2)C5—C14—C13119.5 (4)
C2—C1—H1A109.5O2—C15—O1117.6 (3)
C2—C1—H1B109.5O2—C15—C16122.5 (3)
H1A—C1—H1B109.5O1—C15—C16119.9 (3)
C2—C1—H1C109.5O2—C15—Cu157.96 (16)
H1A—C1—H1C109.5O1—C15—Cu159.69 (16)
H1B—C1—H1C109.5C16—C15—Cu1178.1 (2)
N2—C2—C3120.0 (4)C17—C16—C21119.5 (3)
N2—C2—C1118.9 (3)C17—C16—C15119.7 (3)
C3—C2—C1121.1 (4)C21—C16—C15120.8 (3)
C4—C3—C2120.5 (4)C16—C17—C18119.2 (4)
C4—C3—H3119.8C16—C17—H17120.4
C2—C3—H3119.8C18—C17—H17120.4
C3—C4—C5121.0 (4)C19—C18—C17120.8 (4)
C3—C4—H4119.5C19—C18—H18119.6
C5—C4—H4119.5C17—C18—H18119.6
C14—C5—C4116.3 (4)C20—C19—C18120.3 (4)
C14—C5—C6119.2 (5)C20—C19—H19119.8
C4—C5—C6124.5 (5)C18—C19—H19119.8
C7—C6—C5121.2 (5)C19—C20—C21119.6 (4)
C7—C6—H6119.4C19—C20—H20120.2
C5—C6—H6119.4C21—C20—H20120.2
C6—C7—C8122.1 (5)C16—C21—C20120.3 (4)
C6—C7—H7119.0C16—C21—H21119.8
C8—C7—H7119.0C20—C21—H21119.8
C9—C8—C7125.4 (5)
N1—Cu1—O1—C15168.1 (2)Cu1—N1—C11—C123.8 (5)
O2—Cu1—O1—C151.2 (2)C9—C10—C11—N10.1 (7)
N2—Cu1—O1—C1585.0 (2)C9—C10—C11—C12179.1 (5)
Cl1—Cu1—O1—C1585.9 (2)C11—N1—C13—C14179.8 (3)
N1—Cu1—O2—C1525.0 (5)Cu1—N1—C13—C142.8 (3)
O1—Cu1—O2—C151.2 (2)C11—N1—C13—C80.5 (5)
N2—Cu1—O2—C15125.1 (2)Cu1—N1—C13—C8177.9 (2)
Cl1—Cu1—O2—C15122.4 (2)C9—C8—C13—N10.7 (5)
O2—Cu1—N1—C1174.0 (4)C7—C8—C13—N1178.0 (3)
O1—Cu1—N1—C1150.8 (3)C9—C8—C13—C14180.0 (3)
N2—Cu1—N1—C11178.9 (3)C7—C8—C13—C141.3 (4)
Cl1—Cu1—N1—C1173.4 (3)C2—N2—C14—C51.6 (4)
C15—Cu1—N1—C1158.4 (3)Cu1—N2—C14—C5178.7 (2)
O2—Cu1—N1—C13103.2 (3)C2—N2—C14—C13177.9 (3)
O1—Cu1—N1—C13126.3 (2)Cu1—N2—C14—C130.8 (3)
N2—Cu1—N1—C131.8 (2)C4—C5—C14—N21.0 (4)
Cl1—Cu1—N1—C13109.4 (2)C6—C5—C14—N2178.9 (3)
C15—Cu1—N1—C13118.8 (2)C4—C5—C14—C13178.5 (3)
N1—Cu1—N2—C2176.2 (3)C6—C5—C14—C131.6 (5)
O2—Cu1—N2—C228.4 (3)N1—C13—C14—N22.4 (4)
O1—Cu1—N2—C294.0 (3)C8—C13—C14—N2178.3 (3)
Cl1—Cu1—N2—C277.9 (3)N1—C13—C14—C5177.2 (3)
C15—Cu1—N2—C257.5 (3)C8—C13—C14—C52.2 (4)
N1—Cu1—N2—C140.52 (18)Cu1—O2—C15—O12.0 (3)
O2—Cu1—N2—C14154.91 (19)Cu1—O2—C15—C16177.8 (3)
O1—Cu1—N2—C1489.3 (2)Cu1—O1—C15—O22.0 (3)
Cl1—Cu1—N2—C1498.83 (17)Cu1—O1—C15—C16177.8 (2)
C15—Cu1—N2—C14125.84 (18)N1—Cu1—C15—O2167.4 (2)
C14—N2—C2—C30.5 (4)O1—Cu1—C15—O2177.9 (4)
Cu1—N2—C2—C3177.0 (2)N2—Cu1—C15—O266.1 (3)
C14—N2—C2—C1178.1 (3)Cl1—Cu1—C15—O266.6 (3)
Cu1—N2—C2—C11.7 (4)N1—Cu1—C15—O114.6 (2)
N2—C2—C3—C41.0 (6)O2—Cu1—C15—O1177.9 (4)
C1—C2—C3—C4179.6 (4)N2—Cu1—C15—O1116.0 (2)
C2—C3—C4—C51.6 (6)Cl1—Cu1—C15—O1111.34 (19)
C3—C4—C5—C140.6 (6)O2—C15—C16—C17160.2 (3)
C3—C4—C5—C6179.5 (4)O1—C15—C16—C1719.6 (4)
C14—C5—C6—C70.2 (6)O2—C15—C16—C2118.9 (5)
C4—C5—C6—C7179.9 (4)O1—C15—C16—C21161.3 (3)
C5—C6—C7—C80.7 (7)C21—C16—C17—C180.9 (5)
C6—C7—C8—C9178.5 (4)C15—C16—C17—C18178.3 (3)
C6—C7—C8—C130.1 (6)C16—C17—C18—C192.8 (6)
C7—C8—C9—C10178.0 (4)C17—C18—C19—C201.5 (7)
C13—C8—C9—C100.6 (6)C18—C19—C20—C211.8 (8)
C8—C9—C10—C110.3 (7)C17—C16—C21—C202.4 (6)
C13—N1—C11—C100.2 (5)C15—C16—C21—C20178.5 (4)
Cu1—N1—C11—C10177.2 (3)C19—C20—C21—C163.8 (7)
C13—N1—C11—C12179.2 (3)

Experimental details

Crystal data
Chemical formula[Cu(C7H5O2)Cl(C14H12N2)]
Mr428.36
Crystal system, space groupMonoclinic, P21/n
Temperature (K)291
a, b, c (Å)8.0991 (8), 15.9385 (15), 15.0440 (14)
β (°) 104.610 (1)
V3)1879.2 (3)
Z4
Radiation typeMo Kα
µ (mm1)1.32
Crystal size (mm)0.36 × 0.27 × 0.24
Data collection
DiffractometerSMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 1997)
Tmin, Tmax0.634, 0.727
No. of measured, independent and
observed [I > 2σ(I)] reflections
14114, 3499, 2627
Rint0.021
(sin θ/λ)max1)0.606
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.040, 0.118, 1.03
No. of reflections3499
No. of parameters246
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.55, 0.28

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1997), SHELXTL.

 

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