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Materials Data on IrRu2(NCl)10 by Materials Project

IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.

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Materials Data on CoH15Pd(NCl)5 by Materials Project

PdCl4CoN5H15Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ac1l8io8 molecules and four CoN5H15Cl clusters. In each CoN5H15Cl cluster, Co3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.97–1.99 Å. The Co–Cl bond length is 2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Co3+ atom.

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Materials Data on Cd(NCl)2 by Materials Project

CdCl2N2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four ammonia molecules and two CdCl2 ribbons oriented in the (0, 0, 1) direction. In each CdCl2 ribbon, Cd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.57 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

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Materials Data on Ir3(NCl)10 by Materials Project

IrCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four IrN3Cl2 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.20- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.01 Å) Ir–N bond length. The Ir–Cl bond length is 2.28 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

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Materials Data on Co2Ir(NCl)10 by Materials Project

IrCl6(CoN3Cl)2(N2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two chlorine molecules, four nitrogen molecules, four CoN3Cl clusters, and two IrCl6 clusters. In each CoN3Cl cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20+ atoms. There is one shorter (1.60 Å) and two longer (1.78 Å) Co–N bond length. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a distorted water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.20+ atoms. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.30–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

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Materials Data on ReH30Ru2(NCl)10 by Materials Project

ReCl6(RuN5H15Cl)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules, four hydrochloric acid molecules, and four RuN5H15Cl clusters. In each RuN5H15Cl cluster, Ru+3.50+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ru–N bond distances ranging from 2.12–2.14 Å. The Ru–Cl bond length is 2.33 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ru+3.50+ atom.

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Materials Data on Ca(NCl)2 by Materials Project

CaCl2N2 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of eight ammonia molecules and two CaCl2 sheets oriented in the (0, 1, 0) direction. In each CaCl2 sheet, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

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Materials Data on Hg(NCl)2 by Materials Project

HgCl2N2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four ammonia molecules and two HgCl2 ribbons oriented in the (0, 0, 1) direction. In each HgCl2 ribbon, Hg2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Hg–Cl bond lengths are 2.61 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Hg2+ atoms.

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Materials Data on Al(NCl)3 by Materials Project

Al(N2Cl)2Al(NCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Al(N2Cl)2 ribbon oriented in the (1, 0, 0) direction and one Al(NCl2)2 ribbon oriented in the (1, 0, 0) direction. In the Al(N2Cl)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to four N and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Al–N bond length. Both Al–Cl bond lengths are 2.75 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. In the second N site, N is bonded in a single-bond geometry to one Al3+ atom. Cl1- is bonded in a distorted water-like geometry to one Al3+ and one N atom. In the Al(NCl2)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to two equivalent N and four Cl1- atoms. Both Al–N bond lengths are 1.93 Å. There are two shorter (2.20 Å) and two longer (2.75 Å) Al–Cl bond lengths. N is bonded in a 2-coordinate geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Al3+ and one N atom.

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Materials Data on Ir2Pt(NCl)10 by Materials Project

PtCl6(IrN5Cl2)2 is Krennerite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four IrN5Cl2 clusters and two PtCl6 clusters. In each IrN5Cl2 cluster, Ir5+ is bonded in a 6-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.80–2.31 Å. The Ir–Cl bond length is 2.44 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Ir5+ and one Cl1- atom. The N–Cl bond length is 1.54 Å. In the second N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir5+ atom. In the third N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each PtCl6 cluster, Pt6+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (2.34 Å) Pt–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt6+ atom.

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Materials Data on Zr2H(NCl)2 by Materials Project

(Zr2N2HCl)2Cl2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrochloric acid molecules and three Zr2N2HCl sheets oriented in the (0, 0, 1) direction. In each Zr2N2HCl sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.22 Å) and one longer (2.24 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.81 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- atoms. There are one shorter (2.08 Å) and three longer (2.20 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Zr+3.50+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded to four Zr+3.50+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.

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Materials Data on SnH6C(NCl)3 by Materials Project

C(NH2)3SnCl3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight guanidinium molecules and eight trichlorostannane molecules.

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Materials Data on LiZr4(NCl)4 by Materials Project

LiCl2(Zr2N2Cl)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiCl2 sheets oriented in the (0, 0, 1) direction and six Zr2N2Cl sheets oriented in the (0, 0, 1) direction. In each LiCl2 sheet, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.56 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Li1+ atoms. In each Zr2N2Cl sheet, there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to four N3- atoms to form distorted corner-sharing ZrN4 trigonal pyramids. There are one shorter (2.08 Å) and three longer (2.14 Å) Zr–N bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing NZr4 trigonal pyramids. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.75+ atoms.

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Materials Data on SnH4S6(NCl)6 by Materials Project

SnCl6(H2(NS)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four H2(NS)3 clusters and two SnCl6 clusters. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

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Materials Data on Zn(NCl)2 by Materials Project

ZnN2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four ZnN2Cl2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent N and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.17 Å. Both Zn–Cl bond lengths are 2.16 Å. N is bonded in a single-bond geometry to one Zn2+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

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Materials Data on ReIr2(NCl)10 by Materials Project

ReCl6(IrN5Cl2)2 is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules and four IrN5Cl2 clusters. In each IrN5Cl2 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.78–2.36 Å. The Ir–Cl bond length is 2.52 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted L-shaped geometry to one Ir+4.50+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms.

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Materials Data on Ir2Os(NCl)10 by Materials Project

OsCl6(IrN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachloroosmium molecules, four nitrogen molecules, and four IrN3Cl2 clusters. In each IrN3Cl2 cluster, Ir4+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.73 Å) and one longer (2.00 Å) Ir–N bond length. The Ir–Cl bond length is 2.27 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a bent 120 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. In the second N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

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Materials Data on ReRu2(NCl)10 by Materials Project

ReCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hexachlororhenium molecules; four nitrogen molecules; and two RuN3Cl2 ribbons oriented in the (0, 1, 0) direction. In each RuN3Cl2 ribbon, Ru+4.50+ is bonded in a trigonal non-coplanar geometry to three N+0.60- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Ru–N bond length. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 3.32 Å. In the second N+0.60- site, N+0.60- is bonded in a bent 150 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent N+0.60- and one Cl1- atom. The Cl–Cl bond length is 1.99 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.

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