Regio- and Stereoselective 1,3-Dipolar Cycloaddition of Cyclic Azomethine Imines to Platinum(IV)-Bound Nitriles Giving Δ(2)-1,2,4-Triazoline Species.
Smirnov, Andrey S.; Kritchenkov, Andreii S.; Bokach, Nadezhda A.; Kuznetsov, Maxim L.; Selivanov, Stanislav I.; Gurzhiy, Vladislav V.; Roodt, Andreas; Kukushkin, Vadim Yu; Inorganic chemistry 54 (2015) 11018–11030; doi:10.1021/acs.inorgchem.5b02246

data_4346855
_publ_section_title
;
 Regio- and Stereoselective 1,3-Dipolar Cycloaddition of Cyclic Azomethine
 Imines to Platinum(IV)-Bound Nitriles Giving \D(2)-1,2,4-Triazoline
 Species.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11018
_journal_page_last               11030
_journal_paper_doi               10.1021/acs.inorgchem.5b02246
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 N4 O3, C D Cl3'
_chemical_formula_sum            'C29 H28 Cl3 D N4 O3'
_chemical_formula_weight         588.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-07-27
_audit_creation_method
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Olex2 1.2
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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,
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(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
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(compiled Aug  2 2013,16:46:58)
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  1 omega   -6.00   31.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -49.00   35.00   1.0000    7.0000
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  3 omega   58.00  129.00   1.0000    7.0000
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  4 omega   60.00  122.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000  150.0000 62

  5 omega   63.00   88.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000 -150.0000 25

  6 omega   82.00  122.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   43.00   99.00   1.0000   20.0000
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  8 omega   32.00   67.00   1.0000   20.0000
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  9 omega   44.00   90.00   1.0000   20.0000
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 11 omega   39.00   94.00   1.0000   20.0000
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 12 omega   94.00  163.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 69

 13 omega   41.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega  103.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 25

 15 omega   57.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega   36.00   62.00   1.0000   20.0000
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 17 omega   53.00   91.00   1.0000   20.0000
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 18 omega   91.00  176.00   1.0000   20.0000
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 19 omega  145.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 28

 20 omega  143.00  178.00   1.0000   20.0000
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 21 omega   58.00  126.00   1.0000   20.0000
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 22 omega  -60.00  -27.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 23 omega -103.00  -14.00   1.0000    7.0000
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 24 omega   41.00   66.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000   30.0000 25

 25 omega   12.00   38.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   57.0000 -150.0000 26

 26 omega   42.00   76.00   1.0000    7.0000
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    -       40.3787   57.0000 -150.0000 34

 27 omega   87.00  113.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   57.0000 -150.0000 26

 28 omega   79.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 26

 29 omega  118.00  143.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -90.0000 25

 30 omega   83.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 26

 31 omega   79.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 31

 32 omega  146.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -90.0000 26

 33 omega   84.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 26

 34 omega  151.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -60.0000 26

 35 omega   83.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 26

 36 omega  126.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -120.0000 26

 37 omega  122.00  154.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 32

 38 omega   83.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 39 omega  102.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 25

 40 omega   85.00  111.00   1.0000   20.0000
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    -      113.0000   61.0000  -90.0000 26

 41 omega   80.00  106.00   1.0000   20.0000
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    -      113.0000   77.0000   30.0000 26

 42 omega  153.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 25

 43 omega   52.00   90.00   1.0000   20.0000
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 44 omega   37.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 45 omega   86.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 25

 46 omega   68.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 47

 47 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 27

 48 omega   86.00  112.00   1.0000   20.0000
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    -      113.0000   45.0000   30.0000 26

 49 omega   94.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 50 omega  127.00  177.00   1.0000   20.0000
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 51 omega   80.00  105.00   1.0000   20.0000
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 52 omega   85.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 25
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_diffrn_radiation_monochromator  mirror
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
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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            'translucent colorless'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C36(D36)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;