Data collection: CrysAlis PRO (Oxford Diffraction, 2010 ▸ ); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO (Oxford Diffraction, 2010 ▸ ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▸ ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸ ); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▸ ); software used to prepare material for publication: PLATON (Spek, 2009 ▸ ).
Crysalis pro
Manufactured by Rigaku
Sourced in United Kingdom, Japan
CrysAlis PRO is a comprehensive software platform designed for X-ray crystallography data collection and processing. It provides a wide range of tools and features to facilitate the analysis of crystal structures, including data collection, integration, and reduction.
Automatically generated - may contain errors
Lab products found in correlation
Xcalibur sapphire3 diffractometerabsorption, by Rigaku (13 mentions)
Xcalibur ruby diffractometerabsorption, by Rigaku (6 mentions)
Highflux homelab, by Rigaku (5 mentions)
Crystalclear, by Rigaku (5 mentions)
Cryojet, by Oxford Instruments (4 mentions)
Supernova diffractometer, by Rigaku (4 mentions)
Xtalab p200, by Rigaku (4 mentions)
Xcalibur e diffractometerabsorption, by Rigaku (3 mentions)
Xcalibur diffractometer, by Rigaku (3 mentions)
Gemini s diffractometerabsorption, by Rigaku (3 mentions)
Xtalab synergy, by Rigaku (3 mentions)
Smart apex 2, by Bruker (3 mentions)
Microloop, by MiTeGen (3 mentions)
Xcalibur diffractometerabsorption, by Rigaku (2 mentions)
Eos detectorabsorption, by Rigaku (2 mentions)
Eiger r 4 m, by Dectris (2 mentions)
Apex2, by Bruker (2 mentions)
Varimax hf optics, by Dectris (2 mentions)
Eiger 1m detector, by Rigaku (2 mentions)
Partial chi afc11 goniometer, by Rigaku (2 mentions)
187 protocols using crysalis pro
1
Single crystal X-ray analysis
2
X-ray Crystallography of Manganese(III) Porphyrin
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Suitable X-ray quality single crystals of [(TPP)MnIII(MeTHF)2]SbF6 were obtained by transferring a 7 µM solution of [(TPP)MnIII(THF)2]SbF6 in MeTHF into a 5-mm glass tube, layering with heptane, and storing it in the glovebox at room temperature. All reflection intensities were measured at 100(2) K using a Gemini R diffractometer (equipped with Atlas detector) with MoKα radiation (λ = 0.71073 Å) under the program CrysAlisPro (Version CrysAlisPro 1.171.38.43f, Rigaku OD, 2015). The same program (but a different version viz. CrysAlisPro 1.171.40.53, Rigaku OD, 2019) was used to refine the cell dimensions and for data reduction. The temperature of the data collection was controlled using the system Cryojet (manufactured by Oxford Instruments, Abingdon, UK). The structure was solved with the program SHELXT-2018/2 and was refined on F2 by full-matrix least-squares technique using the SHELXL-2018/3 program package [61 ]. Numerical absorption correction based on Gaussian integration was applied using a multifaceted crystal model by CrysAlisPro. Non-hydrogen atoms were refined anisotropically. In the refinement, hydrogen atoms were treated as riding atoms using SHELXL default parameters.
CSD 2128108 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge viahttps://www.ccdc.cam.ac.uk/data_request/cif .
CSD 2128108 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via
3
Crystallographic Analysis of 17-Deoxy-Aspergillin
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Suitable X-ray quality single crystals for 17-deoxy-aspergillin
PZ (1 ) were successfully obtained from MeOH–CHCl3–H2O (20:1:1) recrystallization mixture.
The crystallographic data and data collection parameters are mentioned
inTable S2 . All reflection intensities
were measured at 100(2) K using a Gemini R diffractometer (equipped
with Atlas detector) with CuKα radiation (λ = 1.54178
Å) under the program CrysAlisPro (Version CrysAlisPro 1.171.38.43f,
Rigaku OD, 2015). The refinement of cell dimensions and data reduction
were performed using the most recent version of the program (viz.
CrysAlisPro 1.171.40.53, Rigaku OD, 2019). The structure was solved
with the program SHELXT-2018/2 and was refined on F2 by
the full-matrix least-squares method using SHELXL-2018/3.68 An empirical absorption correction was applied
using CrysAlisPro 1.171.40.53.69 Non-hydrogen
atoms were refined anisotropically. In the refinement, hydrogens attached
to carbon, were treated as riding atoms using SHELXL default parameters,
while those attached to nitrogen were located with electron difference
maps. The crystallographic data of1 in CIF format was
deposited in the Cambridge Structural Database (CSD) (CCDC no. 2142221).
PZ (
The crystallographic data and data collection parameters are mentioned
in
were measured at 100(2) K using a Gemini R diffractometer (equipped
with Atlas detector) with CuKα radiation (λ = 1.54178
Å) under the program CrysAlisPro (Version CrysAlisPro 1.171.38.43f,
Rigaku OD, 2015). The refinement of cell dimensions and data reduction
were performed using the most recent version of the program (viz.
CrysAlisPro 1.171.40.53, Rigaku OD, 2019). The structure was solved
with the program SHELXT-2018/2 and was refined on F2 by
the full-matrix least-squares method using SHELXL-2018/3.68 An empirical absorption correction was applied
using CrysAlisPro 1.171.40.53.69 Non-hydrogen
atoms were refined anisotropically. In the refinement, hydrogens attached
to carbon, were treated as riding atoms using SHELXL default parameters,
while those attached to nitrogen were located with electron difference
maps. The crystallographic data of
deposited in the Cambridge Structural Database (CSD) (CCDC no. 2142221).
4
Crystal Structure Determination
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Data collection: CrysAlis PRO (Oxford Diffraction, 2010 ▶ ); cell refinement: CrysAlis PRO; data reduction: CrysAlis RED (Oxford Diffraction, 2010 ▶ ); 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: PLATON (Spek, 2009 ▶ ).
5
Single-Crystal X-ray Diffraction Analysis
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Single-crystal X-ray diffraction data were collected at 160(1) K on a Rigaku OD XtaLAB Synergy, Dualflex Pilatus 200K diffractormeter (compound 1 ) and Rigaku OD SuperNova/Atlas area-detector diffractometer (compound 2 ). For both cases, a single wavelength X-ray source (Cu Kα radiation: λ = 1.54184 Å) from a microfocus sealed X-ray tube and an Oxford liquid-nitrogen Cryostream cooler were used. The selected suitable single crystal was mounted by using polybutene oil on a flexible loop fixed on a goniometer head and immediately transferred to the diffractometer. Prior to the experiment, data collection, data reduction, and analytical absorption correction [65 (link)] were performed with the program suite CrysAlisPro (CrysAlisPro (version 1.171.40.68a), Rigaku Oxford Diffraction Ltd., Yarnton, Oxfordshire, England, 2019). By using Olex2 [66 (link)], the structure was solved with the SHELXT [67 (link)] small molecule structure solution program and refined with the SHELXL2018/3 program package [68 (link)] by full-matrix least-squares minimization on F2. PLATON [69 (link)] was used to check the result of the X-ray analysis.
6
Single Crystal Structure Determination
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The single crystals
of [1]Cl and [2]AuCl4 were obtained by slow evaporation
of ether into a saturated DCM/MeOH (5:1) solution of [1]Cl and [2]AuCl4. All reflection intensities were measured at 110(2) K using
a SuperNova diffractometer (equipped with Atlas detector) with either
Mo Kα radiation (λ = 0.71073 Å) for [2]AuCl4 or Cu Kα radiation (λ = 1.54178 Å)
for [1]Cl under the program CrysAlisPro (version CrysAlisPro 1.171.39.29c,
Rigaku OD, 2017). The same program was used to refine the cell dimensions
and for data reduction. The two structures were solved with the program
SHELXS-2014/7 (Sheldrick, 2015) and were refined on F2 with SHELXL-2014/7 (Sheldrick, 2015).
For [1]Cl, Analytical numeric absorption correction using a multifaceted
crystal model was applied using CrysAlisPro. For [2]AuCl4, numerical
absorption correction based on Gaussian integration over a multifaceted
crystal model was applied using CrysAlisPro. The temperature of the
data collection was controlled using the system Cryojet (manufactured
by Oxford Instruments). The CCDC deposition numbers of [1]Cl and [2]AuCl4 are 2043618 and 2043617, respectively.
of [1]Cl and [2]AuCl4 were obtained by slow evaporation
of ether into a saturated DCM/MeOH (5:1) solution of [1]Cl and [2]AuCl4. All reflection intensities were measured at 110(2) K using
a SuperNova diffractometer (equipped with Atlas detector) with either
Mo Kα radiation (λ = 0.71073 Å) for [2]AuCl4 or Cu Kα radiation (λ = 1.54178 Å)
for [1]Cl under the program CrysAlisPro (version CrysAlisPro 1.171.39.29c,
Rigaku OD, 2017). The same program was used to refine the cell dimensions
and for data reduction. The two structures were solved with the program
SHELXS-2014/7 (Sheldrick, 2015) and were refined on F2 with SHELXL-2014/7 (Sheldrick, 2015).
For [1]Cl, Analytical numeric absorption correction using a multifaceted
crystal model was applied using CrysAlisPro. For [2]AuCl4, numerical
absorption correction based on Gaussian integration over a multifaceted
crystal model was applied using CrysAlisPro. The temperature of the
data collection was controlled using the system Cryojet (manufactured
by Oxford Instruments). The CCDC deposition numbers of [1]Cl and [2]AuCl4 are 2043618 and 2043617, respectively.
7
Single Crystal XRD Analysis Across Temperature
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Single crystal XRD data were collected on Xcalibur Atlas diffractometer operating with Mo K-α radiation and Oxford Diffraction low-temperature attachment. The lattice parameters were calculated based on the complete data set for the cubic symmetry in CrysAlisPro (CrysAlis PRO 1.171.38.43 (Rigaku OD, 2015)) from room temperature down to 100 K. Lattice parameters for the x = 0 and 0.04 samples were calculated with the orthorhombic restraints to present structure distortion in each direction. The data for the x = 0.14 and 0.21 samples were treated with the cubic restraints, since the symmetry lowering was not observed for the x = 0.21 sample in the entire measured temperature range and down to 120 K in x = 0.14. Powder XRD measurements were performed on an X’Pert PRO powder diffractometer operating with Cu K-α radiation. The diffractograms were collected in the Bragg–Brentano geometry using fixed-divergence slits.
8
Single Crystal X-ray Diffraction Analysis
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Oxford Diffraction Xcalibur Sapphire3 diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009 ▸ ) Tmin = 0.187, Tmax = 0.268
12358 measured reflections
1806 independent reflections
1762 reflections with I > 2σ(I)
Rint = 0.042
9
X-ray Crystallographic Structure Determination
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Data collection: CrysAlis PRO (Oxford Diffraction, 2010 ▶ ); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶ ); program(s) used to refine structure: OLEX2 (Dolomanov et al., 2009 ▶ ); molecular graphics: SHELXTL; software used to prepare material for publication: publCIF (Westrip, 2010 ▶ ).
10
Single-Crystal X-Ray Diffraction Analysis
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Oxford Diffraction SuperNova (single source at offset, Atlas) diffractometer
Absorption correction: analytical [CrysAlis PRO (Oxford Diffraction, 2012 ▶ ); analytical numeric absorption correction using a multi-faceted crystal model (Clark & Reid, 1995 ▶ )] Tmin = 0.942, Tmax = 0.979
12640 measured reflections
3493 independent reflections
3039 reflections with I > 2σ(I)
Rint = 0.021
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