Synthesis, Structure, and Solution Dynamic Behavior of Nickel Complexes Bearing a 1,3-Diallyl-Substituted NHC Ligand
Włodarska, Agata; Kozioł, Andrzej; Dranka, Maciej; Gryff-Keller, Adam; Szczeciński, Przemysław; Jurkowski, Jakub; Pietrzykowski, Antoni; Organometallics 34 (2015) 577–; doi:10.1021/om500939s

data_4085414
_publ_section_title
;
 Synthesis, Structure, and Solution Dynamic Behavior of Nickel Complexes
 Bearing a 1,3-Diallyl-Substituted NHC Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              577
_journal_paper_doi               10.1021/om500939s
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C23 H29 N4 Ni, Cl'
_chemical_formula_sum            'C23 H29 Cl N4 Ni'
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_chemical_properties_physical    air-sensitive
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_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
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Olex2 1.2-beta
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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;
  1 omega   -7.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000   90.0000 38

  2 omega    3.00   39.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4321  -99.0000  -60.0000 36

  3 omega  -46.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4321  -38.0000 -180.0000 36

  4 omega   57.00  110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4321  179.0000  120.0000 53

  5 omega  -96.00  -69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -38.0000  -90.0000 27

  6 omega  -99.00   14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -77.0000   90.0000 113

  7 omega  -32.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3384   63.0000 -163.0000 82

  8 omega   36.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000    0.0000 26

  9 omega   -3.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  -60.0000 26

 10 omega   36.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  -60.0000 26

 11 omega   56.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000   30.0000 25

 12 omega   57.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000  150.0000 27

 13 omega  -59.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -77.0000 -180.0000 42
;
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_diffrn_orient_matrix_UB_13      -0.0222697000
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_diffrn_orient_matrix_UB_31      0.0150834000
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_diffrn_orient_matrix_UB_33      -0.0335656000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0168
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.992
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'dark violet'
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_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
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_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5916
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.2410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5190
_reflns_number_total             5916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500939s_si_002.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 4085411--4085414.cif.'
_cod_original_cell_volume        2260.67(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4085414
_shelxl_version_number           2014-3