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Acta Cryst. (2007). E63, m1880
https://doi.org/10.1107/S1600536807028073
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A polymorph of cis-dichloridobis(1,10-phenanthroline-κ2N,N′)cobalt(II)

L.-L. Li, D.-X. Liu and T.-F. Liu
A new polymorph of the title cobalt(II) complex, [CoCl2(C12H8N2)2], is reported here. A previous study reported a monoclinic form of this complex [Zhong, Zeng & Luo (2006), Acta Cryst. E62, m3330–m3332]. In the present orthorhombic structure, the CoII ion is located in a distorted octa­hedral geometry and coordinated by four N atoms from two 1,10-phenanthroline ligands and two Cl− anions. The mol­ecules are linked into a two-dimensional framework via weak C—H...Cl hydrogen bonding.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807028073/xu2267sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807028073/xu2267Isup2.hkl
Contains datablock I

CCDC reference: 654748

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.022
  • wR factor = 0.055
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   Cl1     ..       7.28 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N2      ..       5.39 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N3      ..       8.34 su


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           28.30
           From the CIF: _reflns_number_total               4821
           Count of symmetry unique reflns         2700
           Completeness (_total/calc)            178.56%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2121
           Fraction of Friedel pairs measured     0.786
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero.       0.03
PLAT794_ALERT_5_G Check Predicted Bond Valency for Co1         (2)       1.70
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1


   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check
Comment top

Herein, we report a polymorph of the title complex. This complex was determined with monoclinic P 21/c space group by Zhong et al. (2006). The corresponding six-coordinate complex with water and carbonate anion have been reported (Liu et al., 2004; Fu et al., 2006; Zhong et al., 2007).

In the present structure, the CoII ion is located in a distorted octahedral geometry (Fig. 1) and coordinated by four N atoms from two 1,10-phenanthroline ligands and two Cl- anions. The average Co—Cl bond distance of 2.168 (2) Å and Co—N bond distance of 2.4138 (5) Å (Table 1) are somewhat shorter than those found in the reported monoclinic structure [average 2.326 (2) Å and 2.4435 (8) Å].

The molecules are linked into a two-dimensional framework (Fig. 2) via weak intermolecular C—H···Cl hydrogen bonding (Table 2). But in the reported monoclinic structure, the molecules are linked into a three-dimensional framework by C—H···Cl hydrogen bonding and the π-π stacking.

Related literature top

For related structures, see: Zhong et al. (2006); Liu et al. (2004); Fu et al. (2006); Zhong et al. (2007).

Experimental top

A methanol solution (5 ml) of 1,10-phenanthroline (0.5 mmol) was added to an aqueous solution (10 ml) of cobalt dichloride (1.0 mmol) with stirring. The mixture was stirred continuously for 2 h at room temperature, and then filtered. Slow evaporation of the solution gave single crystals of the title compound.

Refinement top

H atoms were placed in calculated positions with C—H = 0.93 Å and refined in riding mode with Uiso(H) = 1.2Ueq(C).

Structure description top

Herein, we report a polymorph of the title complex. This complex was determined with monoclinic P 21/c space group by Zhong et al. (2006). The corresponding six-coordinate complex with water and carbonate anion have been reported (Liu et al., 2004; Fu et al., 2006; Zhong et al., 2007).

In the present structure, the CoII ion is located in a distorted octahedral geometry (Fig. 1) and coordinated by four N atoms from two 1,10-phenanthroline ligands and two Cl- anions. The average Co—Cl bond distance of 2.168 (2) Å and Co—N bond distance of 2.4138 (5) Å (Table 1) are somewhat shorter than those found in the reported monoclinic structure [average 2.326 (2) Å and 2.4435 (8) Å].

The molecules are linked into a two-dimensional framework (Fig. 2) via weak intermolecular C—H···Cl hydrogen bonding (Table 2). But in the reported monoclinic structure, the molecules are linked into a three-dimensional framework by C—H···Cl hydrogen bonding and the π-π stacking.

For related structures, see: Zhong et al. (2006); Liu et al. (2004); Fu et al. (2006); Zhong et al. (2007).

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); 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, 1999); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound, displacement ellipsoids are drawn at the 30% probability.
[Figure 2] Fig. 2. The unit cell packing diagram.
cis-dichloridobis(1,10-phenanthroline-κ2N,N')cobalt(II) top
Crystal data top
[CoCl2(C12H8N2)2]F(000) = 996
Mr = 490.24Dx = 1.564 Mg m−3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 5332 reflections
a = 21.2371 (14) Åθ = 2.5–28.2°
b = 7.7364 (5) ŵ = 1.10 mm−1
c = 12.6733 (9) ÅT = 273 K
V = 2082.2 (2) Å3Block, red
Z = 40.43 × 0.21 × 0.13 mm
Data collection top
Bruker CCD area-detector
diffractometer		4821 independent reflections
Radiation source: fine-focus sealed tube4496 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
φ and ω scansθmax = 28.3°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1990)		h = −8→28
Tmin = 0.649, Tmax = 0.870k = −9→10
8974 measured reflectionsl = −15→16
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.055 w = 1/[σ2(Fo2) + (0.0247P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.003
4821 reflectionsΔρmax = 0.20 e Å−3
280 parametersΔρmin = −0.15 e Å−3
1 restraintAbsolute structure: Flack (1983), with 2121 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.028 (9)
Crystal data top
[CoCl2(C12H8N2)2]V = 2082.2 (2) Å3
Mr = 490.24Z = 4
Orthorhombic, Pna21Mo Kα radiation
a = 21.2371 (14) ŵ = 1.10 mm−1
b = 7.7364 (5) ÅT = 273 K
c = 12.6733 (9) Å0.43 × 0.21 × 0.13 mm
Data collection top
Bruker CCD area-detector
diffractometer		4821 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1990)		4496 reflections with I > 2σ(I)
Tmin = 0.649, Tmax = 0.870Rint = 0.012
8974 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.055Δρmax = 0.20 e Å−3
S = 1.02Δρmin = −0.15 e Å−3
4821 reflectionsAbsolute structure: Flack (1983), with 2121 Friedel pairs
280 parametersAbsolute structure parameter: 0.028 (9)
1 restraint
Special details top

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 (Å2) top
xyzUiso*/Ueq
Co10.836180 (9)0.68890 (3)0.71778 (2)0.03249 (6)
Cl20.92419 (2)0.85110 (6)0.64460 (4)0.04752 (11)
Cl10.81796 (2)0.51066 (6)0.56653 (4)0.04825 (11)
C110.70676 (7)0.8328 (2)0.71241 (17)0.0357 (3)
N40.85782 (7)0.82299 (17)0.86690 (12)0.0360 (3)
N30.90037 (6)0.51456 (18)0.79647 (11)0.0344 (3)
N20.76570 (6)0.87682 (19)0.68047 (11)0.0369 (3)
C230.91076 (7)0.7581 (2)0.91265 (14)0.0344 (3)
C120.69965 (8)0.6750 (2)0.77073 (14)0.0365 (4)
N10.75226 (6)0.58222 (18)0.79065 (12)0.0379 (3)
C220.83464 (9)0.9694 (3)0.90508 (17)0.0466 (5)
H220.79761.01280.87630.056*
C190.94340 (9)0.8446 (2)0.99313 (14)0.0411 (4)
C70.65355 (9)0.9379 (3)0.69216 (16)0.0493 (5)
C100.77303 (10)1.0268 (2)0.63089 (17)0.0484 (5)
H100.81321.05870.60920.058*
C240.93201 (7)0.5905 (2)0.87816 (13)0.0335 (3)
C150.99882 (10)0.3426 (3)0.89786 (19)0.0527 (5)
H151.03150.28410.93120.063*
C40.63959 (9)0.6242 (3)0.80633 (17)0.0504 (5)
C60.59281 (9)0.8773 (3)0.7262 (2)0.0653 (6)
H60.55720.94270.71070.078*
C210.86354 (11)1.0611 (3)0.98676 (17)0.0550 (5)
H210.84521.16181.01260.066*
C90.72273 (13)1.1385 (3)0.61005 (19)0.0627 (6)
H90.72961.24270.57530.075*
C20.68866 (13)0.3801 (3)0.8858 (2)0.0669 (7)
H20.68630.27850.92480.080*
C130.91756 (8)0.3573 (2)0.76871 (15)0.0418 (4)
H130.89630.30430.71330.050*
C80.66375 (11)1.0931 (3)0.6412 (2)0.0639 (6)
H80.63011.16700.62820.077*
C200.91877 (11)1.0023 (3)1.02858 (16)0.0510 (5)
H200.93981.06601.07990.061*
C160.98266 (8)0.5114 (3)0.92949 (15)0.0418 (4)
C50.58623 (9)0.7304 (4)0.7792 (2)0.0667 (7)
H50.54610.69510.79930.080*
C140.96628 (10)0.2657 (3)0.81833 (16)0.0505 (5)
H140.97620.15390.79710.061*
C10.74660 (11)0.4377 (3)0.84612 (17)0.0537 (5)
H10.78240.37200.85920.064*
C30.63605 (12)0.4745 (3)0.8664 (2)0.0683 (7)
H30.59750.43890.89350.082*
C180.99832 (9)0.7653 (3)1.03787 (16)0.0500 (5)
H181.02210.82621.08700.060*
C171.01607 (9)0.6046 (3)1.01017 (17)0.0521 (5)
H171.05030.55321.04350.063*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02694 (9)0.03490 (11)0.03564 (11)−0.00102 (7)−0.00133 (10)0.00495 (11)
Cl20.0369 (2)0.0532 (3)0.0524 (3)−0.01210 (18)0.0080 (2)0.0052 (2)
Cl10.0511 (2)0.0495 (3)0.0442 (2)−0.0074 (2)−0.0059 (2)−0.0020 (2)
C110.0306 (7)0.0412 (8)0.0354 (8)0.0027 (6)−0.0049 (8)−0.0030 (8)
N40.0356 (7)0.0363 (8)0.0363 (8)0.0000 (6)−0.0002 (6)−0.0007 (6)
N30.0340 (7)0.0355 (7)0.0336 (7)0.0000 (5)0.0012 (6)0.0005 (6)
N20.0342 (7)0.0376 (8)0.0390 (8)−0.0024 (6)−0.0049 (6)0.0078 (6)
C230.0350 (8)0.0353 (9)0.0328 (9)−0.0035 (7)0.0024 (7)0.0020 (7)
C120.0314 (8)0.0449 (10)0.0333 (9)−0.0058 (6)0.0013 (7)−0.0038 (7)
N10.0361 (7)0.0384 (8)0.0391 (8)−0.0052 (6)0.0000 (6)0.0075 (6)
C220.0472 (10)0.0444 (11)0.0483 (12)0.0092 (8)0.0040 (9)−0.0037 (9)
C190.0457 (10)0.0451 (10)0.0323 (9)−0.0117 (8)−0.0020 (7)0.0031 (8)
C70.0411 (9)0.0571 (12)0.0497 (13)0.0139 (8)−0.0093 (8)−0.0115 (9)
C100.0540 (11)0.0422 (10)0.0490 (12)−0.0047 (8)−0.0059 (9)0.0122 (9)
C240.0293 (7)0.0391 (9)0.0321 (9)−0.0019 (6)0.0001 (6)0.0030 (7)
C150.0498 (11)0.0555 (12)0.0527 (13)0.0194 (9)−0.0034 (10)0.0087 (10)
C40.0380 (9)0.0663 (13)0.0469 (11)−0.0157 (9)0.0096 (9)−0.0109 (10)
C60.0345 (9)0.0851 (15)0.0764 (16)0.0168 (9)−0.0009 (12)−0.0137 (17)
C210.0740 (14)0.0408 (11)0.0501 (12)0.0028 (10)0.0056 (11)−0.0091 (9)
C90.0804 (16)0.0418 (11)0.0659 (15)0.0045 (11)−0.0179 (12)0.0141 (10)
C20.0836 (17)0.0579 (14)0.0592 (15)−0.0278 (12)0.0075 (13)0.0191 (12)
C130.0454 (10)0.0406 (9)0.0394 (10)0.0034 (7)0.0009 (8)0.0006 (8)
C80.0679 (15)0.0544 (13)0.0695 (15)0.0256 (10)−0.0208 (13)0.0012 (12)
C200.0676 (13)0.0447 (11)0.0408 (11)−0.0100 (9)−0.0028 (9)−0.0059 (8)
C160.0364 (9)0.0499 (11)0.0391 (10)0.0018 (7)−0.0022 (7)0.0040 (8)
C50.0284 (10)0.0954 (18)0.0762 (17)−0.0009 (10)0.0113 (9)−0.0159 (15)
C140.0606 (12)0.0438 (10)0.0471 (12)0.0153 (9)0.0029 (10)0.0015 (9)
C10.0614 (12)0.0493 (11)0.0504 (12)−0.0080 (10)−0.0044 (10)0.0154 (9)
C30.0603 (14)0.0819 (17)0.0627 (15)−0.0322 (13)0.0154 (12)0.0036 (13)
C180.0473 (10)0.0597 (12)0.0428 (11)−0.0119 (9)−0.0148 (9)0.0023 (9)
C170.0403 (10)0.0709 (15)0.0450 (12)−0.0009 (9)−0.0140 (8)0.0051 (10)
Geometric parameters (Å, º) top
Co1—N12.1703 (14)C24—C161.398 (2)
Co1—N22.1395 (14)C15—C141.359 (3)
Co1—N32.1615 (14)C15—C161.409 (3)
Co1—N42.2043 (15)C15—H150.9300
Co1—Cl12.3928 (6)C4—C31.388 (3)
Co1—Cl22.4348 (5)C4—C51.441 (3)
C11—N21.359 (2)C6—C51.327 (4)
C11—C71.416 (2)C6—H60.9300
C11—C121.435 (2)C21—C201.365 (3)
N4—C221.326 (2)C21—H210.9300
N4—C231.361 (2)C9—C81.360 (4)
N3—C131.318 (2)C9—H90.9300
N3—C241.367 (2)C2—C31.357 (4)
N2—C101.328 (2)C2—C11.402 (3)
C23—C191.403 (2)C2—H20.9300
C23—C241.441 (2)C13—C141.403 (3)
C12—N11.352 (2)C13—H130.9300
C12—C41.409 (2)C8—H80.9300
N1—C11.326 (2)C20—H200.9300
C22—C211.397 (3)C16—C171.438 (3)
C22—H220.9300C5—H50.9300
C19—C201.401 (3)C14—H140.9300
C19—C181.435 (3)C1—H10.9300
C7—C81.380 (3)C3—H30.9300
C7—C61.439 (3)C18—C171.346 (3)
C10—C91.400 (3)C18—H180.9300
C10—H100.9300C17—H170.9300
N2—Co1—N3165.28 (5)C16—C24—C23119.57 (15)
N2—Co1—N177.17 (5)C14—C15—C16119.53 (18)
N3—Co1—N194.83 (5)C14—C15—H15120.2
N2—Co1—N490.89 (5)C16—C15—H15120.2
N3—Co1—N476.51 (5)C3—C4—C12117.2 (2)
N1—Co1—N489.16 (6)C3—C4—C5124.3 (2)
N2—Co1—Cl195.82 (4)C12—C4—C5118.4 (2)
N3—Co1—Cl196.43 (4)C5—C6—C7121.67 (18)
N1—Co1—Cl189.37 (4)C5—C6—H6119.2
N4—Co1—Cl1172.63 (4)C7—C6—H6119.2
N2—Co1—Cl295.89 (4)C20—C21—C22119.74 (19)
N3—Co1—Cl290.76 (4)C20—C21—H21120.1
N1—Co1—Cl2171.28 (4)C22—C21—H21120.1
N4—Co1—Cl285.64 (4)C8—C9—C10119.2 (2)
Cl1—Co1—Cl296.66 (2)C8—C9—H9120.4
N2—C11—C7122.52 (17)C10—C9—H9120.4
N2—C11—C12117.60 (14)C3—C2—C1119.1 (2)
C7—C11—C12119.86 (16)C3—C2—H2120.4
C22—N4—C23117.78 (16)C1—C2—H2120.4
C22—N4—Co1129.59 (13)N3—C13—C14123.42 (18)
C23—N4—Co1111.34 (11)N3—C13—H13118.3
C13—N3—C24117.56 (15)C14—C13—H13118.3
C13—N3—Co1128.87 (13)C9—C8—C7120.35 (19)
C24—N3—Co1113.04 (11)C9—C8—H8119.8
C10—N2—C11117.87 (15)C7—C8—H8119.8
C10—N2—Co1128.02 (12)C21—C20—C19119.10 (18)
C11—N2—Co1114.11 (11)C21—C20—H20120.4
N4—C23—C19122.83 (15)C19—C20—H20120.4
N4—C23—C24117.47 (15)C24—C16—C15117.42 (18)
C19—C23—C24119.67 (15)C24—C16—C17119.43 (18)
N1—C12—C4122.70 (17)C15—C16—C17123.14 (19)
N1—C12—C11117.45 (14)C6—C5—C4121.75 (18)
C4—C12—C11119.85 (17)C6—C5—H5119.1
C1—N1—C12118.15 (16)C4—C5—H5119.1
C1—N1—Co1128.36 (13)C15—C14—C13119.11 (19)
C12—N1—Co1113.41 (11)C15—C14—H14120.4
N4—C22—C21122.74 (19)C13—C14—H14120.4
N4—C22—H22118.6N1—C1—C2122.5 (2)
C21—C22—H22118.6N1—C1—H1118.7
C20—C19—C23117.63 (17)C2—C1—H1118.7
C20—C19—C18123.31 (18)C2—C3—C4120.2 (2)
C23—C19—C18119.01 (17)C2—C3—H3119.9
C8—C7—C11117.33 (18)C4—C3—H3119.9
C8—C7—C6124.36 (19)C17—C18—C19121.32 (17)
C11—C7—C6118.3 (2)C17—C18—H18119.3
N2—C10—C9122.6 (2)C19—C18—H18119.3
N2—C10—H10118.7C18—C17—C16120.67 (18)
C9—C10—H10118.7C18—C17—H17119.7
N3—C24—C16122.87 (16)C16—C17—H17119.7
N3—C24—C23117.55 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···Cl1i0.932.743.665 (2)171
C9—H9···Cl1ii0.932.803.561 (3)140
Symmetry codes: (i) −x+3/2, y−1/2, z+1/2; (ii) x, y+1, z.

Experimental details

Crystal data
Chemical formula[CoCl2(C12H8N2)2]
Mr490.24
Crystal system, space groupOrthorhombic, Pna21
Temperature (K)273
a, b, c (Å)21.2371 (14), 7.7364 (5), 12.6733 (9)
V (Å3)2082.2 (2)
Z4
Radiation typeMo Kα
µ (mm−1)1.10
Crystal size (mm)0.43 × 0.21 × 0.13
Data collection
DiffractometerBruker CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1990)
Tmin, Tmax0.649, 0.870
No. of measured, independent and
observed [I > 2σ(I)] reflections		8974, 4821, 4496
Rint0.012
(sin θ/λ)max (Å−1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.022, 0.055, 1.02
No. of reflections4821
No. of parameters280
No. of restraints1
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)0.20, −0.15
Absolute structureFlack (1983), with 2121 Friedel pairs
Absolute structure parameter0.028 (9)

Computer programs: SMART (Bruker, 2003), SAINT (Bruker, 2003), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1999), SHELXTL.

Selected bond lengths (Å) top
Co1—N12.1703 (14)Co1—N42.2043 (15)
Co1—N22.1395 (14)Co1—Cl12.3928 (6)
Co1—N32.1615 (14)Co1—Cl22.4348 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···Cl1i0.932.743.665 (2)171
C9—H9···Cl1ii0.932.803.561 (3)140
Symmetry codes: (i) −x+3/2, y−1/2, z+1/2; (ii) x, y+1, z.
 

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