An Azobenzenyl Anion Radical Complex of Magnesium: Synthesis, Structure, and Reactivity Studies.
Ren, Wenshan; Gu, Defa; Inorganic chemistry 55 (2016) 11962–11970; doi:10.1021/acs.inorgchem.6b02114

data_4349215
_publ_section_title
;
 An Azobenzenyl Anion Radical Complex of Magnesium: Synthesis, Structure,
 and Reactivity Studies.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11962
_journal_page_last               11970
_journal_paper_doi               10.1021/acs.inorgchem.6b02114
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C45 H59 Mg N4 O'
_chemical_formula_sum            'C45 H59 Mg N4 O'
_chemical_formula_weight         696.27
_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
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_audit_creation_date             2016-05-22
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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;
  1 omega   10.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
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  2 omega    7.00  108.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
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  3 omega    1.00   76.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  120.0000 75

  4 omega   10.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -180.0000 94

  5 omega  -31.00   53.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000 -120.0000 84

  6 omega   10.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

  7 omega   57.00  109.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
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  8 omega   38.00   91.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
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  9 omega   40.00   98.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
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 10 omega   40.00   98.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

 11 omega   40.00   98.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

 12 omega  101.00  178.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  112.0000  -90.0000 77

 13 omega   38.00   91.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

 14 omega   91.00  176.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

 15 omega   39.00  110.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

 16 omega   40.00   98.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

 17 omega   41.00  126.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 85

 18 omega  -32.00   56.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000  150.0000 88

 19 omega  -32.00   56.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000   30.0000 88

 20 omega   20.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -90.0000 84

 21 omega   20.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   30.0000 84

 22 omega    1.00   76.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -120.0000 75

 23 omega    1.00   76.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  -30.0000 75

 24 omega   10.00  104.00   1.0000    1.3400
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -60.0000 94
;
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_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'metallic greenish green'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.2756P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_original_cell_volume        3986.86(9)
_cod_database_code               4349215
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_chemical_oxdiff_formula         'C1 H1 N1 O1 Mg1'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C36(H36), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C32(H32), C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
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_olex2_date_sample_data_collection 1423292529.5
_olex2_submission_special_instructions 'No special instructions were received'