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_4511617
_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_absolute_configuration unk
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_symmetry_space_group_name_Hall  'P -2yc'
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  Olex2 1.2
  (compiled Nov  5 2012 18:22:26, GUI svn.r4372)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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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
;
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,
H. Puschmann, in preparation, 2011)
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olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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_diffrn_ambient_temperature      120.01(10)
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  1 omega  -57.00   47.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177   19.0000  150.0000 104

  2 omega   11.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4490   77.0000 -180.0000 77

  3 omega   28.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4490  -99.0000  120.0000 33

  4 omega  -90.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177  -77.0000   30.0000 101

  5 omega  -96.00  -34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4177  179.0000  150.0000 62

  6 omega   34.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4490  179.0000   90.0000 64

  7 omega    0.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4490   57.0000  150.0000 50
;
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_diffrn_orient_matrix_UB_33      -0.0730906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_number            2750
_diffrn_reflns_theta_full        25.9997
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_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83558
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4018
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.1828
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_refine_diff_density_rms         0.0291
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -1.1(8)
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_refine_ls_restrained_S_all      1.0678
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0237
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0315P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            SNA.cif
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_cod_depositor_comments
'Adding full bibliography for 4511616--4511619.cif.'
_cod_database_code               4511617
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H3a,H3b} of C3, {H2a,H2b} of C2
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
;