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Crystal structure of tris­­(trans 1,2 cyclo­hexa­ne­di­amine κ2N,N′)chromium(III) tetra­chlorido­zincate chloride trihydrate from synchrotron data

Crystal structure of tris­­(trans 1,2 cyclo­hexa­ne­di­amine κ2N,N′)chromium(III) tetra­chlorido­zincate chloride trihydrate from synchrotron data

synchrotron data to determine the exact composition and coordination geometry of the Cr III ion. The complex crystal- lizes in the space group I42d with eight formula units in a cell of dimensions a = 18.893 (3) and c = 14.069 (3) A ˚ . The Cr— N(chxn) bond lengths are in the range 2.0723 (19) to 2.0937 (19) A ˚ , and the N—Cr—N bite angles are in the range 82.53 (7) to 82.69 (10) . In comparison with the bond lengths

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Crystal structure of cis aqua­chlorido­bis­­(1,10 phenanthroline κ2N,N′)chromium(III) tetra­chlorido­zincate monohydrate from synchrotron data

Crystal structure of cis aqua­chlorido­bis­­(1,10 phenanthroline κ2N,N′)chromium(III) tetra­chlorido­zincate monohydrate from synchrotron data

been determined from synchrotron data. The Cr III ion is bonded to four N atoms from two 1,10-phenanthroline (phen) ligands, one water molecule and a Cl atom in a cis arrangement, displaying an overall distorted octahedral coordination environment. The Cr—N(phen) bond lengths are in the range of 2.0495 (18) to 2.0831 (18) A ˚ , while the Cr—Cl and Cr—(OH 2 ) bond lengths are 2.2734 (7) and

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Crystal structure of ammonium bis­­(pyridine 2,6 di­carboxyl­ato κ3O,N,O′)chromate(III) from synchrotron data

Crystal structure of ammonium bis­­(pyridine 2,6 di­carboxyl­ato κ3O,N,O′)chromate(III) from synchrotron data

complex was prepared as the Na + salt according to the literature (Hoggard & Schmidtke, 1973) and its crystal struc- ture determined using synchrotron data. Structural analysis showed the compound to be a dihydrate (Dai et al., 2006; Gonza´lez-Baro´ et al., 2008) rather than the 1.5 or 2.5 hydrates that had been suggested previously (Hoggard & Schmidtke, 1973; Fu¨rst et al., 1979). The crystal structures of K[Cr(pydc) 2 ]

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Crystal structure of ammonium/potassium trans bis­­(N methyl­iminodi­acetato κ3O,N,O′)chromate(III) from synchrotron data

Crystal structure of ammonium/potassium trans bis­­(N methyl­iminodi­acetato κ3O,N,O′)chromate(III) from synchrotron data

methyliminodiacetate; mida), has been determined from synchrotron data. The Cr III atom is located on a centre of symmetry and is coordinated by two N atoms and four O atoms of two facially arranged tridentate mida ligands, displaying a slightly distorted octahedral coordination environment. The Cr—N and mean Cr—O bond lengths are 2.0792 (14) and 1.958 (14) A ˚ , respectively. The cation site is located on a twofold rotation axis and shows occupational disorder, being occupied by ammonium and potassium cations in a 0.8:0.2 ratio. In the crystal, intermolecular hydrogen bonds involving the N—H groups of the ammonium cation as donor and the two non-coordinating O atoms of the carboxylate group as acceptor groups consolidate the three-dimensional packing.

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Rietveld refinement of Sr5(AsO4)3Cl from high resolution synchrotron data

Rietveld refinement of Sr5(AsO4)3Cl from high resolution synchrotron data

For crystal chemistry of apatites, see: Mercier et al. (2005); White & ZhiLi (2003); Wu et al. (2003). For powder diffraction data on Sr As-apatite, see: Kreidler & Hummel (1970). Atomic coordinates as starting parameters for the Rietveld (Rietveld, 1969) refinement of the present phases were taken from Bell et al. (2008); Dai et al. (1991); de Villiers et al. (1971). For related Sr—Cl-apatites, see: Ðordevic´ et al. (2008); Sudarsanan & Young, (1974, 1980); Beck et al. (2006); Noet- zold et al. (1995); Noetzold & Wulff (1996, 1997, 1998); Swafford & Holt (2002); Wardojo & Hwu (1996). For synthetic work, see: Baker (1966); Essington (1988); Harrison et al. (2002).

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catena Poly[[copper(I) μ 2,6 bis­­[4 (pyridin 2 yl)thia­zol 2 yl]pyridine] hexa­fluoridophosphate aceto­nitrile monosolvate] from single crystal synchrotron data

catena Poly[[copper(I) μ 2,6 bis­­[4 (pyridin 2 yl)thia­zol 2 yl]pyridine] hexa­fluoridophosphate aceto­nitrile monosolvate] from single crystal synchrotron data

Data collection: BLU-ICE (McPhillips et al., 2002); cell refinement: XDS (Kabsch, 1993); data reduction: XDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

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Rietveld refinement of Ba5(AsO4)3Cl from high resolution synchrotron data

Rietveld refinement of Ba5(AsO4)3Cl from high resolution synchrotron data

Data collection: local software; cell refinement: CELREF (Laugier & Bochu, 2003); data reduction: local software; method used to solve structure: coordinates taken from a related compound; program(s) used to refine structure: TOPAS (Coelho, 2000); molecular graphics: Balls and Sticks (Kang & Ozawa, 2003); software used to prepare material for publication: publCIF (Westrip, 2008).

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Crystal structure of 1,4,8,11 tetra­azonia­cyclo­tetra­decane bis­­(dichromate) monohydrate from synchrotron data

Crystal structure of 1,4,8,11 tetra­azonia­cyclo­tetra­decane bis­­(dichromate) monohydrate from synchrotron data

Data collection: PAL BL2D-SMDC (Shin et al., 2016); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT2015 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2015 (Sheldrick, 2015b); molecular graphics: DIAMOND (Putz & Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

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Rietveld refinement of Ba5(AsO4)3Cl from high resolution synchrotron data

Rietveld refinement of Ba5(AsO4)3Cl from high resolution synchrotron data

Data collection: local software; cell refinement: CELREF (Laugier & Bochu, 2003); data reduction: local software; method used to solve structure: coordinates taken from a related compound; program(s) used to refine structure: TOPAS (Coelho, 2000); molecular graphics: Balls and Sticks (Kang & Ozawa, 2003); software used to prepare material for publication: publCIF (Westrip, 2008).

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Crystal structure of trans bis­­(ethane 1,2 di­amine κ2N,N′)bis­­(thio­cyanato κN)chromium(III) perchlorate from synchrotron data

Crystal structure of trans bis­­(ethane 1,2 di­amine κ2N,N′)bis­­(thio­cyanato κN)chromium(III) perchlorate from synchrotron data

Crystal data, data collection and structure refinement details are summarized in Table 2. In the title compound, the ethane- 1,2-diamine group is disordered with atoms N2A/N2B, C2A/ C2B, C3A/C3B and N3A/N3B positionally disordered over two sets of sites with a refined occupancy ratio of 0.522 (16):0.478 (16). The half molecules of each distorted perchlorate anion are disordered over two sites of equal occupancy, with atoms Cl1B/Cl1C and O2B/O1C refined using EXYZ/EADP constraints. All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms, with C—H = 0.97 A ˚ and N—H = 0.89 A˚, and with U iso (H) values of 1.2 of the parent atoms.

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Crystal structure of bis­­[trans (ethane 1,2 di­amine κ2N,N′)bis­­(thio­cyanato κN)chromium(III)] tetra­chlorido­zincate from synchrotron data

Crystal structure of bis­­[trans (ethane 1,2 di­amine κ2N,N′)bis­­(thio­cyanato κN)chromium(III)] tetra­chlorido­zincate from synchrotron data

Crystal data, data collection and structure refinement details are summarized in Table 2. Hydrogen atoms bound to carbon or nitrogen were placed in calculated positions (C—H = 0.95, N—H = 0.91 A ˚ ), and were included in the refinement using the riding-model approximation with U iso (H) set to

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Crystal structure of bis­­[trans di­chlorido­bis­(propane 1,3 di­amine κ2N,N′)chromium(III)] dichromate from synchrotron data

Crystal structure of bis­­[trans di­chlorido­bis­(propane 1,3 di­amine κ2N,N′)chromium(III)] dichromate from synchrotron data

Data collection: PAL BL2D-SMDC Program (Shin et al., 2016); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND 4 (Putz & Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

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Rietveld refinement of a natural cobaltian mansfieldite from synchrotron data

Rietveld refinement of a natural cobaltian mansfieldite from synchrotron data

Data collection: local image plate reading software; cell refine- ment: GSAS (Larson & Von Dreele, 2004) and EXPGUI (Toby, 2001); data reduction: FIT2D (Hammersley, 1997); program(s) used to solve structure: atomic coordinates from Harrison (2000); program(s) used to refine structure: GSAS and EXPGUI; molecular graphics: VICS (Izumi & Dilanian, 2005); software used to prepare material for publication: publCIF (Westrip, 2009).

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Crystal structure of trans di­chlorido­(1,4,8,11 tetra­aza­undecane κ4N)chromium(III) perchlorate determined from synchrotron data

Crystal structure of trans di­chlorido­(1,4,8,11 tetra­aza­undecane κ4N)chromium(III) perchlorate determined from synchrotron data

Data collection: PAL BL2D-SMDC Program (Shin et al., 2016); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: DIAMOND (Putz & Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

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Crystal structure of trans di­fluorido­tetra­kis(pyridine κN)chromium(III) tri­chlorido­(pyridine κN)zincate monohydrate from synchrotron data

Crystal structure of trans di­fluorido­tetra­kis(pyridine κN)chromium(III) tri­chlorido­(pyridine κN)zincate monohydrate from synchrotron data

Data collection: PAL ADSC Quantum-210 ADX Software (Arvai & Nielsen, 1983); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS2014 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2007), Mercury (Macrae et al., 2006) and PLATON (Spek, 2009); software used to prepare material for publication: WinGX (Farrugia, 2012) and publCIF (Westrip, 2010).

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Crystal structure of cis aqua­chlorido­(rac 5,5,7,12,12,14 hexa­methyl 1,4,8,11 tetra­aza­cyclo­tetra­decane κ4N)chromium(III) tetra­chlorido­zincate trihydrate from synchrotron data

Crystal structure of cis aqua­chlorido­(rac 5,5,7,12,12,14 hexa­methyl 1,4,8,11 tetra­aza­cyclo­tetra­decane κ4N)chromium(III) tetra­chlorido­zincate trihydrate from synchrotron data

Crystal data, data collection and structure refinement details are summarized in Table 2. H atoms were placed in geome- trically idealized positions and constrained to ride on their parent atoms, with C—H = 0.96–0.98 A ˚ and N—H = 0.98 A˚, and with U iso (H) values of 1.2 or 1.5 U eq of the parent atoms.

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X ray laser diffraction for structure determination of the rhodopsin arrestin complex

X ray laser diffraction for structure determination of the rhodopsin arrestin complex

X.E.Z. collected the synchrotron data, helped with the SFX data collection, processed the data, solved the structures, and wrote the paper; X.G. expressed and purified rhodopsin-arrestin complexes, characterized their binding and thermal stability, discovered the initial crystallization conditions with 9.7 MAG, prepared most crystals for synchrotron data collection, prepared all crystals for the final data collection by SFX, helped with SFX data collection, and established the initial cross-linking method for the rhodopsin- arrestin complex; Y.H. and K.M. S-P. performed cell culture, mutagenesis, protein purification, rhodopsin-arrestin binding experiments; W.L. and A.I. grew crystals and collected synchrotron data at APS and SFX data at LCLS, G.W.H. and Q.X. determined and validated the structure; S.B., M.M., and G.J.W. set up the XFEL experiment, performed the data collection, and commented on the paper. A.B., T.W., C.G., O.Y., P.W.D.W., and H.C. helped with XFEL data collection and data analysis, processed the data and helped with structure validation. M.W. collected the 7.7 Å dataset at Swiss Light Source. D. L. and M.C. provided the 9.7 MAG phase diagram and helped with SFX data collection. J.C.H.S. and U.W. designed the LCP injector and helped with data collection. R.C.S. supervised crystal growth, data collection, structure solution and validation. V.C. helped the LCLS data collection, supervised crystal growth, data collection at APS and LCLS, structure solution and validation; K.M. supervised research, analyzed data, and helped writing the paper. H.E.X. conceived the project, designed the research, performed synchrotron and LCLS data collection and structure solution, and wrote the paper with contributions from all authors.

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Sr–fresnoite determined from synchrotron X ray powder diffraction data

Sr–fresnoite determined from synchrotron X ray powder diffraction data

For the crystal chemistry of fresnoites, see: Barbar & Roy (2012); Ho¨che et al. (2002); ICDD (1989). For properties of Sr–fresnoites, see: Park & Navrotsky (2010). Atomic coordi- nates as starting parameters for the Rietveld refinement (Rietveld, 1969) of the present phases were taken from Ochi (2006); Goldschmidt & Thomassen (1923); Machida et al. (1982); Mitchell et al. (2000). For related strontium titanosili- cates, see: Miyajima et al. (2002). For synchrotron data analysis, see: Hammersley (1997); Hammersley et al. (1996).

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Orthorhombic Yb5Si4 from synchrotron powder data

Orthorhombic Yb5Si4 from synchrotron powder data

ture type) intensities. This compound was reported by Palenzona et al. (2002) as novel in the Yb±Si system. However, no re®ned atomic parameters were given. Our Rietveld re®nement using synchrotron data (Fig. 1) con®rms that Yb 5 Si 4 is isopointal with Sm 5 Ge 4 .

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Sr–fresnoite determined from synchrotron X ray powder diffraction data

Sr–fresnoite determined from synchrotron X ray powder diffraction data

For the crystal chemistry of fresnoites, see: Barbar & Roy (2012); Ho¨che et al. (2002); ICDD (1989). For properties of Sr–fresnoites, see: Park & Navrotsky (2010). Atomic coordi- nates as starting parameters for the Rietveld refinement (Rietveld, 1969) of the present phases were taken from Ochi (2006); Goldschmidt & Thomassen (1923); Machida et al. (1982); Mitchell et al. (2000). For related strontium titanosili- cates, see: Miyajima et al. (2002). For synchrotron data analysis, see: Hammersley (1997); Hammersley et al. (1996).

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