The crystal structure of o-(1,2-dicarba-closo-dodecaborane-1-yl)methyl-cholesterol

1991 ◽  
Vol 56 (10) ◽  
pp. 1983-1992 ◽  
Author(s):  
Věra Šubrtová ◽  
Václav Petříček ◽  
Karel Malý
Keyword(s):  
Room Temperature ◽  
Valence Angle ◽  
X Ray Diffraction ◽  
Linear Absorption Coefficient ◽  
Unit Cell Parameters ◽  
Linear Absorption ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Temperature Radiation

The structure of C2B10H11.CH2C27H45O was determined by X-ray diffraction. This compound crystallizes in the orthorhombic system with the P212121 space group. The unit cell parameters are a = 994.0(4), b = 3 231.0(7), c = 1 039.6(2) pm, V = 3 338 . 106 pm3, Z = 4, calculated density Dc = 1.080Mg m-3. Mr = 542.9, linear absorption coefficient μ(MoK α) = 0.54 cm-1 F(000) = 1 184. Intensities were measured at room temperature, radiation used λ(MoK α) = 71.073 pm. Final R = 0.063 for 2 099 observed independent reflections. The studied molecule is built from ortho-carborane icosahedron connected with the cholesterol through the methylene CH2 group bonded to the icosahedral carbon atom C(B1) (C-C= 151.0(7) pm) and to the oxygen atom of the cholesterol (C-O = 138.3(7) pm). Valence angle C(B1)-C-O = 108(2)°, torsion angle C(B1)-C-O-C(3) = 164(4)°.

Arrheniusite-(Ce), CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11, a New Member of the Vicanite Group, from the Östanmossa Mine, Norberg, Sweden

2021 ◽  
Author(s):  
Dan Holtstam ◽  
Luca Bindi ◽  
Paola Bonazzi ◽  
Hans-Jürgen Förster ◽  
Ulf B. Andersson
Keyword(s):  
Structure Refinement ◽  
New Mineral ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
Epma Data ◽  
X Ray ◽  
Cell Parameters ◽  
Greenish Yellow ◽  
The Ideal

ABSTRACT Arrheniusite-(Ce) is a new mineral (IMA 2019-086) from the Östanmossa mine, one of the Bastnäs-type deposits in the Bergslagen ore region, Sweden. It occurs in a metasomatic F-rich skarn, associated with dolomite, tremolite, talc, magnetite, calcite, pyrite, dollaseite-(Ce), parisite-(Ce), bastnäsite-(Ce), fluorbritholite-(Ce), and gadolinite-(Nd). Arrheniusite-(Ce) forms anhedral, greenish-yellow translucent grains, exceptionally up to 0.8 mm in diameter. It is optically uniaxial (–), with ω = 1.750(5), ε = 1.725(5), and non-pleochroic in thin section. The calculated density is 4.78(1) g/cm3. Arrheniusite-(Ce) is trigonal, space group R3m, with unit-cell parameters a = 10.8082(3) Å, c = 27.5196(9) Å, and V = 2784.07(14) Å3 for Z = 3. The crystal structure was refined from X-ray diffraction data to R1 = 3.85% for 2286 observed reflections [Fo > 4σ(Fo)]. The empirical formula for the fragment used for the structural study, based on EPMA data and results from the structure refinement, is: (Ca0.65As3+0.35)Σ1(Mg0.57Fe2+0.30As5+0.10Al0.03)Σ1[(Ce2.24Nd2.13La0.86Gd0.74Sm0.71Pr0.37)Σ7.05(Y2.76Dy0.26Er0.11Tb0.08Tm0.01Ho0.04Yb0.01)Σ3.27Ca4.14]Σ14.46(SiO4)3[(Si3.26B2.74)Σ6O17.31F0.69][(As5+0.65Si0.22P0.13)Σ1O4](B0.77O3)F11; the ideal formula obtained is CaMg[(Ce7Y3)Ca5](SiO4)3(Si3B3O18)(AsO4)(BO3)F11. Arrheniusite-(Ce) belongs to the vicanite group of minerals and is distinct from other isostructural members mainly by having a Mg-dominant, octahedrally coordinated site (M6); it can be considered a Mg-As analog to hundholmenite-(Y). The threefold coordinated T5 site is partly occupied by B, like in laptevite-(Ce) and vicanite-(Ce). The mineral name honors C.A. Arrhenius (1757–1824), a Swedish officer and chemist, who first discovered gadolinite-(Y) from the famous Ytterby pegmatite quarry.

Kummerite, Mn2+Fe3+Al(PO4)2(OH)2·8H2O, a new laueite-group mineral from the Hagendorf Süd pegmatite, Bavaria, with ordering of Al and Fe3+

2016 ◽  
Vol 80 (7) ◽  
pp. 1243-1254 ◽  
Author(s):  
I. E. Grey ◽  
E. Keck ◽  
W. G. Mumme ◽  
A. Pring ◽  
C. M. Macrae ◽  
...  
Keyword(s):  
Electron Microprobe ◽  
Empirical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
Group Mineral ◽  
X Ray ◽  
Cell Parameters ◽  
Octahedral Sites ◽  
Phosphate Mineral

AbstractKummerite, ideally Mn2+Fe3+A1(PO4)2(OH)2.8H2O, is a new secondary phosphate mineral belonging to the laueite group, from the Hagendorf-Süd pegmatite, Hagendorf, Oberpfalz, Bavaria, Germany. Kummerite occurs as sprays or rounded aggregates of very thin, typically deformed, amber yellow laths. Cleavage is good parallel to ﹛010﹜. The mineral is associated closely with green Zn- and Al-bearing beraunite needles. Other associated minerals are jahnsite-(CaMnMn) and Al-bearing frondelite. The calculated density of kummerite is 2.34 g cm 3. It is optically biaxial (-), α= 1.565(5), β = 1.600(5) and y = 1.630(5), with weak dispersion. Pleochroism is weak, with amber yellow tones. Electron microprobe analyses (average of 13 grains) with H2O and FeO/Fe2O3 calculated on structural grounds and normalized to 100%, gave Fe2O3 17.2, FeO 4.8, MnO 5.4, MgO 2.2, ZnO 0.5, Al2O3 9.8, P2O5 27.6, H2O 32.5, total 100 wt.%. The empirical formula, based on 3 metal apfu is (Mn2+0.37Mg0.27Zn0.03Fe2+0.33)Σ1.00(Fe3+1.06Al0. 94)Σ2.00PO4)1.91(OH)2.27(H2O)7.73. Kummerite is triclinic, P1̄, with the unit-cell parameters of a = 5.316(1) Å, b =10.620(3) Å , c = 7.118(1) Å, α = 107.33(3)°, β= 111.22(3)°, γ = 72.22(2)° and V= 348.4(2) Å3. The strongest lines in the powder X-ray diffraction pattern are [dobs in Å(I) (hkl)] 9.885 (100) (010); 6.476 (20) (001); 4.942 (30) (020); 3.988 (9) (̄110); 3.116 (18) (1̄20); 2.873 (11) (1̄21). Kummerite is isostructural with laueite, but differs in having Al and Fe3+ ordered into alternate octahedral sites in the 7.1 Å trans-connected octahedral chains.

scholarly journals Bosoite, a new silica clathrate mineral from Chiba Prefecture, Japan

2020 ◽  
pp. 1-8
Author(s):  
Koichi Momma ◽  
Takuji Ikeda ◽  
Toshiro Nagase ◽  
Takahiro Kuribayashi ◽  
Chibune Honma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Sedimentary Rocks ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Average Model ◽  
Guest Molecules ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Chiba Prefecture

Abstract Bosoite (IMA2014-023) is a new silica clathrate mineral containing hydrocarbon molecules in its crystal structure. Bosoite can be considered structurally as a silica analogue of the structure-H gas hydrate, where guest molecules are trapped in cage-like voids constructed of the host framework. The mineral occurs in the Miocene tuffaceous sedimentary rocks at Arakawa, Minami-boso City, Chiba Prefecture, Japan. Bosoite is hexagonal, and it crystallises as an epitaxial intergrowth on chibaite crystals, with the {0001} of bosoite parallel to octahedral {111} form of chibaite. Crystals are colourless and transparent with vitreous lustre. The calculated density is 2.04 g/cm3. The empirical formula (based on 2 O apfu and guest molecules assumed as CH4) is Na0.01(Si0.98Al0.02)Σ1.00O2⋅0.50CH4; the end-member formula is SiO2⋅nC x H2x+2. Bosoite has the space group P6/mmm, with the unit-cell parameters a = 13.9020(3) Å, c = 11.2802(2) Å, V = 1887.99(6) Å3 and Z = 34. The crystal structure of bosoite was refined by single-crystal X-ray diffraction and converged to R1 = 4.26% for the average model and R1 = 2.96% for the model where all oxygen sites are split.

scholarly journals Synthesis, Characterization, and Crystal Structure of Negundoside (2′-p-Hydroxybenzoyl Mussaenosidic Acid)

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Suresh Sharma ◽  
B. D. Gupta ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Direct Method ◽  
Monoclinic Crystal System ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic Crystal ◽  
Full Matrix ◽  
X Ray ◽  
Cell Parameters

The structure of title compound Negundoside (2′-p-hydroxybenzoyl mussaenosidic acid) was established by spectral and X-ray diffraction studies. The compound crystallizes in the monoclinic crystal system with space group P21 having unit cell parameters: a=11.6201 (5) Å, b=9.2500 (4) Å, c=12.2516 (5) Å, β=97.793 (4)°, and Z=2. The crystal structure was solved by direct method using single crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R value of 0.0520 for 3389 observed reflections.

A new mineral, zincolibethenite, CuZnPO4OH, a stoichiometric species of specific site occupancy

2005 ◽  
Vol 69 (2) ◽  
pp. 145-153 ◽  
Author(s):  
R. S. W. Braithwaite ◽  
R. G. Pritchard ◽  
W. H. Paar ◽  
R. A. D. Pattrick
Keyword(s):  
Atmospheric Pressure ◽  
Site Occupancy ◽  
New Mineral ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Cation Site ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Jahn Teller

AbstractTiny green crystals from Kabwe, Zambia, associated with hopeite and tarbuttite (and probably first recorded in 1908 but never adequately characterized because of their scarcity) have been studied by X-ray diffraction, microchemical and electron probe microanalysis, infrared spectroscopy, and synthesis experiments. They are shown to be orthorhombic, stoichiometric CuZnPO4OH, of species rank, forming the end-member of a solid-solution series to libethenite, Cu2PO4OH, and are named zincolibethenite. The libethenite structure is unwilling to accommodate any more Zn substituting for Cu at atmospheric pressure, syntheses using Zn-rich solutions precipitating a mixture of zincolibethenite with hopeite, Zn3(PO4)2.4H2O. Single-crystal X-ray data confirm that the Cu(II) occupies the Jahn-Teller distorted 6-coordinate cation site in the libethenite lattice, and the Zn(II) occupies the 5-coordinate site. The space group of zincolibethenite is Pnnm, the same as that of libethenite, with unit-cell parameters a = 8.326, b = 8.260, c = 5.877 Å , V = 404.5 Å 3, Z = 4, calculated density = 3.972 g/cm3 (libethenite has a = 8.076, b = 8.407, c = 5.898 Å , V = 400.44 Å 3, Z = 4, calculated density = 3.965 g/cm3). Zincolibethenite is biaxial negative, with 2Vα(calc.) of 49°, r<v, and α = 1.660, β = 1.705, and γ = 1.715 The mineral is named for its relationship to libethenite.

X-ray powder diffraction data of lapatinib ditosylate monohydrate

2009 ◽  
Vol 24 (3) ◽  
pp. 250-253 ◽  
Author(s):  
Peter Varlashkin
Keyword(s):  
Breast Cancer ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Structure

The room temperature powder pattern of lapatinib ditosylate monohydrate (active ingredient in Tykerb used to treat refractory breast cancer) was indexed and the cell from the single crystal X-ray diffraction structure was refined using the experimental capillary data. Unit-cell parameters for the orthorhombic compound with space group Pbca refined from powder diffraction data are a=9.6850±0.0009 Å, b=29.364±0.003 Å, and c=30.733±0.003 Å, α=β=γ=90°, z=8, V=8740.1 Å3. Values of 2θ, d, I, and Miller indices are reported.

scholarly journals Rb-=SUB=-1-x-=/SUB=-Cs-=SUB=-x-=/SUB=-NO-=SUB=-3-=/SUB=- (x=0.025, 0.05, 0.1) монокристаллы и их исследование методом высокотемпературной рентгенографии

2018 ◽  
Vol 52 (6) ◽  
pp. 565
Author(s):  
А.Ф. Хазиева ◽  
В.И. Насиров ◽  
Ю.Г. Асадов ◽  
Ю.И. Алыев ◽  
С.Г. Джабаров ◽  
...  
Keyword(s):  
Melting Point ◽  
Room Temperature ◽  
Diffraction Method ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Transformation Temperatures ◽  
X Ray ◽  
Cell Parameters

AbstractPolymorphic transformations in Rb_0.975Cs_0.025NO_3, Rb_0.950Cs_0.05NO_3, and Rb_0.90Cs_0.1NO_3 crystals grown by us have been studied by the X-ray diffraction method. Four different modifications are found for crystals in the range from room temperature to the melting point. The transformation temperatures and the unit-cell parameters are determined for the crystals of these modifications.

scholarly journals Brattforsite, Mn19(AsO3)12Cl2, a new arsenite mineral related to magnussonite, from Brattforsgruvan, Nordmark, Värmland, Sweden

2021 ◽  
Author(s):  
Dan Holtstam ◽  
Cristian Biagioni ◽  
Ulf Hålenius
Keyword(s):  
Three Dimensional ◽  
Structural Data ◽  
Type Specimen ◽  
Structural Topology ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Density Values

AbstractBrattforsite is an approved mineral (IMA2019-127), with ideal formula Mn19(AsO3)12Cl2. Associated minerals in the type specimen from the Brattfors mine, Nordmark (Värmland, Sweden) include jacobsite, alleghanyite, phlogopite, calcite and dolomite. Brattforsite, forming subhedral, mostly equant crystals up to 0.5 mm across, is orange to reddish-brown with a white streak, and translucent with a resinous to vitreous lustre. The fracture is uneven to subconchoidal, and no cleavage is observed. It is very weakly pleochroic in yellow, optically biaxial (–) with 2V = 44(5)° and has calculated mean refractive index of 1.981. Measured and calculated density values are 4.49(1) and 4.54(1) g·cm− 3, respectively. Chemical analyses yields (in wt%): MgO 0.62, CaO 1.26, MnO 48.66, FeO 0.13, As2O3 46.72, Cl 2.61, H2Ocalc 0.07, O ≡ Cl –0.59, sum 99.49, corresponding to the empirical formula (Mn17.67Ca0.58Mg0.40Fe0.05)∑18.70As12.17O35.90Cl1.90(OH)0.20, based on 38 (O + Cl + OH) atoms per formula unit. The five strongest Bragg peaks in the powder X-ray diffraction pattern are [d (Å), I (%), (hkl)]: 2.843,100, ($$ \overline{4} $$ 4 - 44); 2.828, 99, (444); 1.731, 32, (880); 2.448, 28, (800); 1.739, 25, (088). Brattforsite is monoclinic and pseudotetragonal, space group I2/a, with unit-cell parameters a = 19.5806(7), b = 19.5763(7), c = 19.7595(7) Å, β = 90.393(3)°, V = 7573.9(5) Å3 and Z = 8. The crystal structure was solved and refined to an R1 index of 3.4 % for 7445 reflections [Fo > 4σ(Fo)]. Brattforsite has the same overall structural topology as magnussonite (i.e., the species can be considered as homeotypic), but with 12 independent tetrahedrally coordinated As sites and 21 Mn sites with varying (4–8) coordination. The Mn-centered polyhedra, bonded through edge- and face-sharing, give rise to a three-dimensional framework. The (AsO3)3− groups are bonded to this framework through corner- and edge-sharing. Spectroscopic measurements (optical absorption, Raman, FTIR) carried out support the interpretation of the compositional and structural data.

Mössbauer and X-ray data on β-FeOOH (akaganéite)

Clay Minerals ◽  
1979 ◽  
Vol 14 (4) ◽  
pp. 273-283 ◽  
Author(s):  
E. Murad
Keyword(s):  
Room Temperature ◽  
Mössbauer Spectra ◽  
Unit Cell ◽  
Mossbauer Spectrum ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Mossbauer Spectra ◽  
Hydrolysis Of

Abstractβ-FeOOH (akaganéite) was prepared by slow hydrolysis of an FeCl3 solution. X-ray diffraction measurements gave refined unit-cell parameters of a=10·535 Å, c=3·030 Å.Two doublets with δ(Fe)=0·39, ΔEQ=0·95, and δ=0·38, ΔEQ=0·55 mm s−1, respectively, can be fitted to the Mössbauer spectrum taken at room temperature.Magnetically split Mössbauer spectra were registered at 135 and 4°K. These can be resolved into at least three superimposed sextets, corresponding to different Fe3+ sites in the β-FeOOH structure. At 4°K a three sextet model gives parameters of δ=0·36, ΔEQ=0·90, Hi=473; δ=0·35, ΔEQ=0·30, Hi=479; and δ=0·37, ΔEQ=−0·05 mm s−1, Hi=486kOe, respectively.The complexity of the Mössbauer spectra of β-FeOOH limits the usefulness of this method as a tool for the identification of akaganéite in composite natural samples.

Huenite, Cu4Mo3O12(OH)2, a New Copper-molybdenum Oxy-hydroxide Mineral from the San Samuel Mine, Carrera Pinto, Cachiyuyo De Llampos District, CopiapÓ Province, Atacama Region, Chile

2019 ◽  
Vol 57 (4) ◽  
pp. 467-474
Author(s):  
Pietro Vignola ◽  
Nicola Rotiroti ◽  
G. Diego Gatta ◽  
Andrea Risplendente ◽  
Frédéric Hatert ◽  
...  
Keyword(s):  
Close Association ◽  
Short Wave ◽  
Formula Unit ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Calculated Density ◽  
X Ray ◽  
Cell Parameters ◽  
Long Wave ◽  
Mohs Hardness

Abstract Huenite, Cu4Mo3O12(OH)2, is a new copper and molybdenum oxy-hydroxide mineral found in the San Samuel Mine, Carrera Pinto, Cachiyuyo de Llampos district, Copiapó Province, Atacama Region, Chile. This new species forms flattened orthorhombic prisms up to 60–70 μm in size, weakly elongated along [001]. Huenite crystals were found on fractured surfaces of a quartz breccia, forming aggregates 1 mm in diameter in close association with lindgrenite, gypsum, dark grayish-brown tourmaline, and an unknown pale purple phase. The color is very dark reddish-brown, with a strong vitreous to adamantine luster. Its streak is pale reddish-brown to pinkish. The mineral is brittle with an irregular fracture and a Mohs hardness of 3.5–4 with a good cleavage on {010}. Its calculated density is 5.1 g/cm3. The calculated refractive index is 2.18. Huenite is non-fluorescent under 254 nm (short wave) and 366 nm (long wave) ultraviolet light. The empirical formula, calculated on the basis of 3 (Mo+S+Si) atoms per formula unit, is (Cu3.519Fe2+0.403)Σ3.922(Mo2.907S0.090Si0.003)Σ3.000O12·(OH)2.229, with H2O content calculated for a total of 100 wt.%. Huenite is trigonal, with space group P31/c and unit-cell parameters a = 7.653(5) Å, c = 9.411(6) Å, and V = 477.4(5) Å3 for Z = 2. The eight strongest measured powder X-ray diffraction lines are: [d in Å, (I/I0), (hkl)]: 2.974 (100) (112), 1.712 (59.8) (132), 3.810 (50.6) (110), 2.702 (41.2) (022), 2.497 (38.1) (120), 1.450 (37.2) (134), 6.786 (24.9) (010), and 5.374 (24.5) (011). The mineral, which has been approved by the CNMNC under number IMA 2015-122, is named in honor of Edgar Huen.

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