Tetra­carbonyldi-μ-chlorido-di­chlorido­bis­(η⁵-cyclo­penta­dien­yl)diirondigallium(2 Fe—Ga)

The title compound, [Fe₂Ga₂(C₅H₅)₂Cl₄(CO)₄], has an iron–gallium bond distance of 2.3028 (3) Å. The gallium atoms are connected by two bridging chlorine atoms, each gallium also has one terminal chlorine. The mol­ecule has an inversion center located between the gallium atoms. The cyclo­penta­dienyl ligand is disordered over two sites with an occupancy of 0.57 (2) for the major occupied site.

Key indicators

• Single-crystal X-ray study
• T = 198 K
• Mean [sigma](O-C) = 0.003 Å
• Disorder in main residue
• R factor = 0.039
• wR factor = 0.086
• Data-to-parameter ratio = 44.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1 Check
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check

Alert level C
PLAT213_ALERT_2_C Atom C3A             has ADP max/min Ratio .....        3.8 prolat
PLAT213_ALERT_2_C Atom C4A             has ADP max/min Ratio .....        3.4 prolat
PLAT213_ALERT_2_C Atom C1B             has ADP max/min Ratio .....        3.3 prolat
PLAT213_ALERT_2_C Atom C2B             has ADP max/min Ratio .....        3.2 prolat
PLAT213_ALERT_2_C Atom C3B             has ADP max/min Ratio .....        3.2 prolat
PLAT213_ALERT_2_C Atom C5B             has ADP max/min Ratio .....        3.1 prolat
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        Fe1 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      4.801 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report

Alert level G
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        38% Note
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         14 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 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

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Computing details

Data collection: APEX3 (Bruker, 2019); cell refinement: SAINT (Bruker, 2019); data reduction: SAINT (Bruker, 2019); program(s) used to solve structure: SHELXT2018/2 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: ShelXle (Hübschle et al., 2011).

Tetracarbonyldi-µ-chlorido-dichloridobis(η⁵-cyclopentadienyl)diirondigallium(2 Fe—Ga)

Crystal data

[Fe2Ga2(C5H5)2Cl4(CO)4]	F(000) = 616
Mr = 635.16	Dx = 2.165 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.3567 (3) Å	Cell parameters from 9746 reflections
b = 7.0331 (2) Å	θ = 2.9–42.0°
c = 16.5792 (6) Å	µ = 4.76 mm^−1
β = 91.218 (1)°	T = 198 K
V = 974.20 (6) Å^3	Cube, orange
Z = 2	0.24 × 0.22 × 0.12 mm

Data collection

Bruker D8 Quest Eco, Photon II 7 diffractometer	5892 reflections with I > 2σ(I)
Detector resolution: 7.3910 pixels mm^-1	Rint = 0.041
phi and ω scans	θmax = 43.1°, θmin = 2.5°
Absorption correction: multi-scan (Krause et al., 2015)	h = −15→16
Tmin = 0.36, Tmax = 0.60	k = −13→13
100078 measured reflections	l = −29→31
7242 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.039	H-atom parameters constrained
wR(F^2) = 0.086	w = 1/[σ^2(Fo^2) + (0.0255P)^2 + 0.9013P] where P = (Fo^2 + 2Fc^2)/3
S = 1.21	(Δ/σ)max = 0.001
7242 reflections	Δρmax = 0.93 e Å^−3
164 parameters	Δρmin = −0.99 e Å^−3

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	Occ. (<1)
Ga1	0.85697 (2)	0.66995 (2)	0.47616 (2)	0.01798 (4)
Fe1	0.69410 (2)	0.68540 (3)	0.36255 (2)	0.01656 (4)
Cl1	0.86625 (6)	0.86249 (6)	0.57979 (3)	0.02919 (8)
Cl2	0.86216 (4)	0.37209 (6)	0.54493 (3)	0.02429 (7)
O1	0.50545 (19)	0.3758 (2)	0.42638 (10)	0.0335 (3)
O2	0.9025 (2)	0.4232 (3)	0.28009 (11)	0.0501 (5)
C1	0.58075 (19)	0.4990 (2)	0.40250 (10)	0.0221 (3)
C2	0.8235 (2)	0.5277 (3)	0.31382 (11)	0.0281 (3)
C1A	0.6807 (11)	0.9801 (13)	0.3870 (7)	0.0346 (17)	0.57 (2)
H1A	0.725236	1.046554	0.435902	0.041000*	0.57 (2)
C2A	0.5295 (13)	0.9041 (14)	0.3781 (7)	0.0381 (18)	0.57 (2)
H2A	0.445268	0.906758	0.420085	0.046000*	0.57 (2)
C3A	0.5114 (15)	0.8261 (14)	0.3027 (10)	0.057 (4)	0.57 (2)
H3A	0.411632	0.767194	0.279609	0.068000*	0.57 (2)
C4A	0.653 (2)	0.8541 (18)	0.2625 (4)	0.056 (3)	0.57 (2)
H4A	0.673376	0.817989	0.205359	0.067000*	0.57 (2)
C5A	0.7600 (10)	0.9482 (15)	0.3150 (7)	0.043 (2)	0.57 (2)
H5A	0.871108	0.989832	0.302262	0.052000*	0.57 (2)
C1B	0.627 (4)	0.956 (3)	0.3914 (8)	0.077 (6)	0.43 (2)
H1B	0.628153	1.011381	0.447019	0.092000*	0.43 (2)
C2B	0.4986 (19)	0.865 (3)	0.3545 (15)	0.064 (6)	0.43 (2)
H2B	0.392019	0.842282	0.379064	0.076000*	0.43 (2)
C3B	0.540 (2)	0.8158 (16)	0.2786 (11)	0.050 (4)	0.43 (2)
H3B	0.471033	0.750474	0.237288	0.060000*	0.43 (2)
C4B	0.7000 (17)	0.878 (2)	0.2685 (9)	0.043 (3)	0.43 (2)
H4B	0.763455	0.864982	0.218325	0.052000*	0.43 (2)
C5B	0.7506 (15)	0.9653 (16)	0.3384 (12)	0.052 (4)	0.43 (2)
H5B	0.856690	1.027701	0.348301	0.062000*	0.43 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ga1	0.01699 (6)	0.01791 (7)	0.01880 (7)	0.00328 (5)	−0.00553 (5)	0.00044 (5)
Fe1	0.01504 (7)	0.01978 (9)	0.01474 (8)	0.00420 (6)	−0.00213 (6)	0.00057 (6)
Cl1	0.0355 (2)	0.02587 (18)	0.02603 (18)	0.00044 (15)	−0.00416 (15)	−0.00649 (14)
Cl2	0.01591 (12)	0.02142 (15)	0.03549 (19)	0.00060 (11)	−0.00080 (12)	0.01075 (14)
O1	0.0346 (7)	0.0321 (7)	0.0339 (7)	−0.0102 (6)	0.0019 (5)	−0.0029 (6)
O2	0.0548 (11)	0.0556 (11)	0.0403 (9)	0.0282 (9)	0.0118 (8)	−0.0069 (8)
C1	0.0212 (6)	0.0243 (6)	0.0206 (6)	0.0006 (5)	−0.0028 (5)	−0.0032 (5)
C2	0.0291 (7)	0.0332 (8)	0.0219 (7)	0.0095 (6)	0.0018 (6)	−0.0005 (6)
C1A	0.048 (3)	0.0189 (15)	0.036 (4)	0.005 (2)	−0.022 (3)	−0.0042 (17)
C2A	0.036 (4)	0.027 (3)	0.052 (4)	0.016 (2)	0.017 (3)	0.003 (2)
C3A	0.047 (4)	0.036 (3)	0.085 (9)	0.018 (3)	−0.051 (5)	−0.012 (4)
C4A	0.101 (9)	0.051 (6)	0.017 (2)	0.043 (6)	−0.009 (4)	0.006 (2)
C5A	0.036 (3)	0.033 (4)	0.062 (4)	0.008 (2)	0.020 (3)	0.026 (3)
C1B	0.154 (18)	0.049 (9)	0.026 (3)	0.066 (10)	−0.003 (9)	−0.003 (5)
C2B	0.033 (5)	0.051 (9)	0.108 (15)	0.025 (5)	0.031 (8)	0.050 (8)
C3B	0.067 (8)	0.023 (3)	0.058 (7)	−0.013 (4)	−0.048 (6)	0.017 (4)
C4B	0.050 (5)	0.030 (3)	0.051 (7)	0.011 (3)	0.029 (5)	0.019 (4)
C5B	0.042 (6)	0.022 (2)	0.089 (9)	−0.006 (3)	−0.045 (6)	0.001 (5)

Geometric parameters (Å, º)

Ga1—Cl1	2.1877 (5)	Fe1—C5A	2.088 (8)
Ga1—Fe1	2.3028 (3)	Fe1—C1A	2.116 (9)
Ga1—Cl2	2.3850 (4)	O1—C1	1.146 (2)
Ga1—Cl2^i	2.3987 (4)	O2—C2	1.142 (2)
Fe1—C1	1.7555 (17)	C1A—C2A	1.377 (11)
Fe1—C2	1.7578 (18)	C1A—C5A	1.397 (13)
Fe1—C1B	2.045 (12)	C2A—C3A	1.372 (13)
Fe1—C3A	2.057 (8)	C3A—C4A	1.382 (16)
Fe1—C4A	2.062 (8)	C4A—C5A	1.401 (13)
Fe1—C5B	2.066 (11)	C1B—C5B	1.37 (2)
Fe1—C2B	2.068 (11)	C1B—C2B	1.38 (2)
Fe1—C4B	2.069 (11)	C2B—C3B	1.36 (2)
Fe1—C2A	2.083 (9)	C3B—C4B	1.417 (17)
Fe1—C3B	2.086 (11)	C4B—C5B	1.369 (16)
Cl1—Ga1—Fe1	128.582 (16)	C2A—Fe1—C5A	64.8 (4)
Cl1—Ga1—Cl2	99.687 (18)	C1—Fe1—C1A	128.9 (3)
Fe1—Ga1—Cl2	115.906 (14)	C2—Fe1—C1A	137.9 (3)
Cl1—Ga1—Cl2^i	99.924 (18)	C3A—Fe1—C1A	65.1 (3)
Fe1—Ga1—Cl2^i	116.724 (14)	C4A—Fe1—C1A	65.3 (4)
Cl2—Ga1—Cl2^i	87.338 (14)	C2A—Fe1—C1A	38.3 (3)
C1—Fe1—C2	92.53 (9)	C5A—Fe1—C1A	38.8 (4)
C1—Fe1—C1B	117.0 (9)	Ga1—Cl2—Ga1^i	92.662 (14)
C2—Fe1—C1B	150.4 (9)	O1—C1—Fe1	178.04 (15)
C1—Fe1—C3A	98.1 (4)	O2—C2—Fe1	177.2 (2)
C2—Fe1—C3A	122.6 (5)	C2A—C1A—C5A	107.3 (8)
C1—Fe1—C4A	130.6 (5)	C2A—C1A—Fe1	69.6 (5)
C2—Fe1—C4A	95.0 (3)	C5A—C1A—Fe1	69.5 (5)
C3A—Fe1—C4A	39.2 (5)	C3A—C2A—C1A	109.6 (10)
C1—Fe1—C5B	155.8 (6)	C3A—C2A—Fe1	69.6 (5)
C2—Fe1—C5B	111.5 (6)	C1A—C2A—Fe1	72.1 (6)
C1B—Fe1—C5B	39.0 (6)	C2A—C3A—C4A	107.7 (9)
C1—Fe1—C2B	92.8 (4)	C2A—C3A—Fe1	71.7 (5)
C2—Fe1—C2B	148.1 (8)	C4A—C3A—Fe1	70.6 (5)
C1B—Fe1—C2B	39.2 (6)	C3A—C4A—C5A	108.1 (7)
C5B—Fe1—C2B	65.7 (5)	C3A—C4A—Fe1	70.2 (5)
C1—Fe1—C4B	142.8 (5)	C5A—C4A—Fe1	71.3 (4)
C2—Fe1—C4B	92.5 (4)	C1A—C5A—C4A	107.3 (6)
C1B—Fe1—C4B	64.9 (6)	C1A—C5A—Fe1	71.7 (5)
C5B—Fe1—C4B	38.7 (5)	C4A—C5A—Fe1	69.3 (5)
C2B—Fe1—C4B	65.3 (5)	C5B—C1B—C2B	109.0 (10)
C1—Fe1—C2A	98.2 (3)	C5B—C1B—Fe1	71.3 (7)
C2—Fe1—C2A	159.6 (3)	C2B—C1B—Fe1	71.3 (7)
C3A—Fe1—C2A	38.7 (4)	C3B—C2B—C1B	108.4 (12)
C4A—Fe1—C2A	64.9 (4)	C3B—C2B—Fe1	71.6 (7)
C1—Fe1—C3B	104.5 (4)	C1B—C2B—Fe1	69.5 (7)
C2—Fe1—C3B	110.3 (6)	C2B—C3B—C4B	107.0 (11)
C1B—Fe1—C3B	65.1 (5)	C2B—C3B—Fe1	70.2 (7)
C5B—Fe1—C3B	65.9 (4)	C4B—C3B—Fe1	69.4 (7)
C2B—Fe1—C3B	38.2 (6)	C5B—C4B—C3B	108.2 (10)
C4B—Fe1—C3B	39.9 (5)	C5B—C4B—Fe1	70.5 (7)
C1—Fe1—C5A	162.3 (2)	C3B—C4B—Fe1	70.7 (6)
C2—Fe1—C5A	102.4 (3)	C4B—C5B—C1B	107.4 (9)
C3A—Fe1—C5A	65.8 (4)	C4B—C5B—Fe1	70.8 (6)
C4A—Fe1—C5A	39.5 (4)	C1B—C5B—Fe1	69.7 (7)

Symmetry code: (i) −x+2, −y+1, −z+1.