Di­chlorido­(4,7-dimeth­oxy-1,10-phenanthroline-κ²N,N′)zinc(II)

In the title complex, [ZnCl₂(C₁₄H₁₂N₂O₂)], the Zn^II atom is located on a twofold rotation axis and is fourfold coordinated by two chlorido ligands and a bidentate 4,7-meth­oxy-1,10-phenanthroline ligand in a distorted tetra­hedral environment. Weak π–π stacking inter­actions between adjacent 4,7-dimeth­oxy-1,10-phenanthroline rings [centroid-to-centroid distances = 3.5969 (11) and 3.7738 (11) Å] contribute to the alignment of the complexes in layers parallel to (01).

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.078
• Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
               -3 11  1,  13  7  2,  16  4  2,  -3 11  4,  -1 11  4,

Alert level G
PLAT794_ALERT_5_G Tentative Bond Valency for Zn1       (II)      .       1.91 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          2 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         61 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.7 Low
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........       2.23 Note
              Predicted wR2: Based on SigI   2  3.50 or SHELX Weight  7.59       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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Computing details

Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ²N,N')zinc(II)

Crystal data

[ZnCl2(C14H12N2O2)]	F(000) = 760
Mr = 376.53	Dx = 1.796 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 14.7877 (6) Å	Cell parameters from 4164 reflections
b = 9.9287 (4) Å	θ = 4.6–76.0°
c = 9.5230 (3) Å	µ = 6.03 mm^−1
β = 95.233 (4)°	T = 100 K
V = 1392.36 (9) Å^3	Block, clear colourless
Z = 4	0.10 × 0.05 × 0.03 mm

Data collection

XtaLAB Synergy, Dualflex, HyPix diffractometer	1385 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	1282 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.044
Detector resolution: 10.0000 pixels mm^-1	θmax = 76.1°, θmin = 5.4°
ω scans	h = −18→17
Absorption correction: gaussian (CrysAlisPro; Rigaku OD, 2023)	k = −10→12
Tmin = 0.780, Tmax = 1.000	l = −7→11
6451 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.078	w = 1/[σ^2(Fo^2) + (0.0424P)^2 + 1.5215P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max < 0.001
1385 reflections	Δρmax = 0.36 e Å^−3
97 parameters	Δρmin = −0.54 e Å^−3
0 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.500000	0.13609 (4)	0.250000	0.02301 (15)
Cl1	0.39338 (4)	0.02563 (5)	0.35249 (5)	0.03050 (17)
O1	0.66212 (10)	0.65250 (14)	0.53657 (14)	0.0218 (3)
N1	0.56174 (11)	0.29536 (17)	0.36247 (16)	0.0199 (3)
C5	0.53355 (13)	0.4178 (2)	0.30988 (19)	0.0182 (4)
C4	0.56632 (13)	0.5410 (2)	0.36602 (19)	0.0183 (4)
C6	0.53195 (13)	0.6646 (2)	0.30625 (19)	0.0189 (4)
H6	0.553852	0.747773	0.345289	0.023*
C2	0.66450 (14)	0.4095 (2)	0.5321 (2)	0.0218 (4)
H2	0.711381	0.402937	0.606948	0.026*
C3	0.63399 (13)	0.5341 (2)	0.48287 (19)	0.0194 (4)
C1	0.62520 (13)	0.2938 (2)	0.4699 (2)	0.0214 (4)
H1	0.645131	0.208835	0.506840	0.026*
C7	0.73512 (14)	0.6509 (2)	0.6477 (2)	0.0239 (4)
H7A	0.789459	0.611872	0.612157	0.036*
H7B	0.717317	0.596632	0.726610	0.036*
H7C	0.748220	0.743207	0.679964	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0248 (2)	0.0126 (2)	0.0319 (2)	0.000	0.00398 (15)	0.000
Cl1	0.0338 (3)	0.0212 (3)	0.0364 (3)	−0.0083 (2)	0.0030 (2)	0.0048 (2)
O1	0.0250 (7)	0.0181 (7)	0.0219 (7)	−0.0025 (6)	−0.0002 (5)	−0.0008 (5)
N1	0.0218 (7)	0.0143 (8)	0.0243 (8)	0.0015 (7)	0.0068 (6)	0.0027 (6)
C5	0.0202 (9)	0.0141 (10)	0.0211 (8)	0.0012 (8)	0.0075 (7)	0.0012 (7)
C4	0.0196 (8)	0.0168 (10)	0.0192 (8)	−0.0011 (7)	0.0063 (7)	−0.0004 (7)
C6	0.0208 (9)	0.0147 (9)	0.0220 (9)	−0.0008 (8)	0.0058 (7)	−0.0009 (7)
C2	0.0221 (9)	0.0235 (11)	0.0206 (8)	0.0013 (8)	0.0050 (7)	0.0021 (8)
C3	0.0213 (9)	0.0185 (10)	0.0196 (9)	−0.0016 (8)	0.0076 (7)	0.0013 (7)
C1	0.0234 (9)	0.0174 (10)	0.0241 (9)	0.0032 (8)	0.0059 (7)	0.0052 (8)
C7	0.0239 (9)	0.0263 (11)	0.0210 (9)	−0.0028 (9)	−0.0005 (7)	0.0004 (8)

Geometric parameters (Å, º)

Zn1—Cl1	2.2186 (5)	C4—C3	1.429 (3)
Zn1—Cl1^i	2.2186 (5)	C6—C6^i	1.362 (4)
Zn1—N1^i	2.0744 (18)	C6—H6	0.9500
Zn1—N1	2.0744 (18)	C2—H2	0.9500
O1—C3	1.334 (2)	C2—C3	1.383 (3)
O1—C7	1.441 (2)	C2—C1	1.395 (3)
N1—C5	1.365 (3)	C1—H1	0.9500
N1—C1	1.324 (3)	C7—H7A	0.9800
C5—C5^i	1.442 (4)	C7—H7B	0.9800
C5—C4	1.404 (3)	C7—H7C	0.9800
C4—C6	1.427 (3)
Cl1—Zn1—Cl1^i	120.75 (3)	C6^i—C6—C4	120.66 (11)
N1^i—Zn1—Cl1^i	116.53 (4)	C6^i—C6—H6	119.7
N1—Zn1—Cl1	116.53 (4)	C3—C2—H2	120.6
N1^i—Zn1—Cl1	107.88 (4)	C3—C2—C1	118.81 (19)
N1—Zn1—Cl1^i	107.88 (4)	C1—C2—H2	120.6
N1^i—Zn1—N1	80.66 (9)	O1—C3—C4	115.33 (18)
C3—O1—C7	117.29 (16)	O1—C3—C2	125.27 (18)
C5—N1—Zn1	112.59 (13)	C2—C3—C4	119.40 (19)
C1—N1—Zn1	129.60 (15)	N1—C1—C2	123.82 (19)
C1—N1—C5	117.74 (18)	N1—C1—H1	118.1
N1—C5—C5^i	117.08 (11)	C2—C1—H1	118.1
N1—C5—C4	123.58 (18)	O1—C7—H7A	109.5
C4—C5—C5^i	119.34 (11)	O1—C7—H7B	109.5
C5—C4—C6	119.99 (18)	O1—C7—H7C	109.5
C5—C4—C3	116.58 (18)	H7A—C7—H7B	109.5
C6—C4—C3	123.43 (18)	H7A—C7—H7C	109.5
C4—C6—H6	119.7	H7B—C7—H7C	109.5
Zn1—N1—C5—C5^i	1.0 (2)	C6—C4—C3—O1	1.8 (2)
Zn1—N1—C5—C4	−178.96 (14)	C6—C4—C3—C2	−178.77 (17)
Zn1—N1—C1—C2	176.64 (13)	C3—C4—C6—C6^i	179.3 (2)
N1—C5—C4—C6	−178.83 (16)	C3—C2—C1—N1	2.2 (3)
N1—C5—C4—C3	1.2 (3)	C1—N1—C5—C5^i	178.14 (19)
C5—N1—C1—C2	0.1 (3)	C1—N1—C5—C4	−1.8 (3)
C5^i—C5—C4—C6	1.2 (3)	C1—C2—C3—O1	176.58 (17)
C5^i—C5—C4—C3	−178.81 (19)	C1—C2—C3—C4	−2.8 (3)
C5—C4—C6—C6^i	−0.7 (3)	C7—O1—C3—C4	−175.50 (15)
C5—C4—C3—O1	−178.24 (15)	C7—O1—C3—C2	5.1 (3)
C5—C4—C3—C2	1.2 (2)

Symmetry code: (i) −x+1, y, −z+1/2.