Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
Cherukuvada, Suryanarayan; Guru Row, Tayur N.; Crystal Growth & Design 14 (2014) 4187–; doi:10.1021/cg500790q

data_4511618
_publ_section_title
;
 Comprehending the Formation of Eutectics and Cocrystals in Terms of
 Design and Their Structural Interrelationships
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4187
_journal_paper_doi               10.1021/cg500790q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C10 H8 N2, C4 H6 O4'
_chemical_formula_sum            'C14 H14 N2 O4'
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Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
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olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
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  1 omega  -46.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -20.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   22.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega    1.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -18.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -96.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177  179.0000  -60.0000 62

  7 omega  -96.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177 -179.0000  120.0000 62

  8 omega  -92.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177  -37.0000  120.0000 98

  9 omega  -20.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6052  -99.0000   30.0000 84

 10 omega   -8.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6052   77.0000   60.0000 100

 11 omega    0.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6052   57.0000   30.0000 33

 12 omega    0.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.6052   57.0000  -60.0000 90
;
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_diffrn_radiation_monochromator  mirror
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4511616--4511619.cif.'
_cod_database_code               4511618
_chemical_oxdiff_formula         'C11 H10 N O'
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;
;