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- By Rajan Hardaha
Vinod Saini
Small Molecules X-RayDiffraction
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X- Ray Diffraction
An X Ray Diffraction refers to technique in which abeam of
X-Rays strike a single crystal producingscattered beams.The atoms
in a crystal are arranged in a periodic array
and since the wavelength of X rays are similar to thedistance
between atoms, they can diffract light.The scattering of X-rays
from atoms produces adiffraction pattern, which contains
information aboutthe atomic arrangement within thelcrystal
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The wave-length of x-rays is of the same order as
inter-atomic or inter-molecular distances.
(10-8 cm or 0.00000001 cm)
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Unit Cell
The unit cell is the basic repeating unit that definesthe
crystal structure The unit cell contains the maximum symmetry
thatuniquely defines the crystal structure.
The unit cell might contain more than one molecule:for example,
the quartz unit cell contains 3 completemolecules of SiO2.
The shape of unit cell depends on crystal system and isdescribed
by lattice parameters.
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Crystals use (7) different shapes of regular box to build up
into a crystal.
Actually there are only (5) unique shapes, the other two are
special cases of
one of the five.
Cubic
In tetragonal
a=b c
a = b = g = 90o
In cubic
a=b =c
a = b = g = 90o
Tetragonal
(a column or pillar)
Hexagonal
In hexagonal a=b c
a = b = 90o g =120o
Rhombohedral
a=b =c
a = b = g 90o
A stretched cube
c
c
g
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Space Group- a space group is the symmetrygroup of a
configuration in space, usually in threedimensions . There are 219
space groups in 3 D.
Point groups-a point group is a group ofgeometric symmetries
(isometries) that keep at leastone point fixed. There are 32 point
groups in 3D.
http://en.wikipedia.org/wiki/Symmetry_grouphttp://en.wikipedia.org/wiki/Symmetry_grouphttp://en.wikipedia.org/wiki/Three_dimensionshttp://en.wikipedia.org/wiki/Three_dimensionshttp://en.wikipedia.org/wiki/Group_(mathematics)http://en.wikipedia.org/wiki/Symmetryhttp://en.wikipedia.org/wiki/Isometryhttp://en.wikipedia.org/wiki/Isometryhttp://en.wikipedia.org/wiki/Symmetryhttp://en.wikipedia.org/wiki/Group_(mathematics)http://en.wikipedia.org/wiki/Three_dimensionshttp://en.wikipedia.org/wiki/Three_dimensionshttp://en.wikipedia.org/wiki/Symmetry_grouphttp://en.wikipedia.org/wiki/Symmetry_group
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Single Crystal XRD and Powder XRD
l Single Crystal XRD is done for long range ordering
crystals,
lwhere we can get about individual planes and diffraction
pattern is in the form of spots
lThe material size should be more than 30*10*10 cm.
lPowder XRD is done for polycrystalline materials,where short
range ordering is there.
lWe can't get information about individual planes and the
diffraction pattern is in the
l Form of ring types. Powder XRD is useful for phase
identification.
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X Ray Diffraction of MgB2
lWe did X Ray Diffraction of MgB2 and got the following graph of
2 Theta Versus
lIntensity. After Matching Peaks with ICDD, we confirmed that
the compound was
lMgB2
l
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Compounds molecular weight- 836.56
Schematic Diagram
CCDC Number- 643169
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Mercury Hydrogen Bonding
Diagram
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Packing Diagram
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Observation
Intermolecular Interaction- Two Hydrogen Bonding were
observed between Hydrogen and Oxygen as evident from
Mercury Diagram. 1.949 Angstrom and 2.156 Angstrom.
Properties- These compounds can improve efficacy of
medicinalchelators .
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N-isonicotinoyl
benzaldehydehydrazone
Compounds molecular weight- 225.25
Compounds schematic Diagram-
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Mercury Hydrogen Bonding
Diagram
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Packing Diagram
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Compounds molecular weight- 3100.27
Schematic Diagram-
CCDC Number-912202
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Mercury Hydrogen Bonding
Diagram
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Packing Diagram
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Observations
lMany Hydrogen Bonding were observed , some weak, some
strong.
Bonds between Nitrogen and Hydrogen were shown to be of
moderate
interaction as bond length between them was 2.28 and
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Properties
It displays field induced magnetization relaxation, typical
of
single molecule magnet behavior.
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Compound Name :
2-(2-Hydroxybenzylidene)-1-(2-picoloyl)hydrazine
Hemihydrate
Compounds molecular weight- 250.26
Compounds schematic Diagram-
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Mercury Hydrogen Bonding
Diagram
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Packing Diagram
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Observations
lStrong Hydrogen bonding interaction is observed as bonding
between
hydrogen and Oxygen was measured to be about 1.844 Angstrom.
