Dialkylgallium Complexes with Alkoxide and Aryloxide Ligands Possessing N-Heterocyclic Carbene Functionalities: Synthesis and Structure
Horeglad, Paweł; Ablialimov, Osman; Szczepaniak, Grzegorz; Dąbrowska, Anna Maria; Dranka, Maciej; Zachara, Janusz; Organometallics 33 (2014) 100–; doi:10.1021/om400863y

data_4082584
_publ_section_title
;
 Dialkylgallium Complexes with Alkoxide and Aryloxide Ligands Possessing
 N-Heterocyclic Carbene Functionalities: Synthesis and Structure
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              100
_journal_paper_doi               10.1021/om400863y
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '4(C27 H42 Ga2 N2 O), C7 H8'
_chemical_formula_sum            'C115 H176 Ga8 N8 O4'
_chemical_formula_weight         2292.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-20
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  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
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_cell_length_c                   17.6567(3)
_cell_measurement_reflns_used    64336
_cell_measurement_temperature    100.0(2)
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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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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)
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_computing_molecular_graphics
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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
;
SHELXL-2013, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_diffrn_detector_area_resol_mean 10.3347
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;
  1 omega  -95.00  -14.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  152.0000  149.3474 81

  2 omega  -97.00    6.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  150.0000 103

  3 omega  -92.00  -11.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  148.0000  -86.6356 81

  4 omega  -87.00   10.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000    0.0000 97

  5 omega  -48.00   53.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   77.0000  120.0000 101

  6 omega  -95.00    8.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  -90.0000 103

  7 omega  -50.00   45.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -38.0000    0.0000 95

  8 omega  -55.00   31.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -38.0000 -120.0000 86

  9 omega  -46.00   56.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000  -60.0000 102

 10 omega  -98.00   14.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  -30.0000 112

 11 omega  -94.00   10.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000 -180.0000 104

 12 omega   -4.00   62.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -99.0000  150.0000 66

 13 omega   56.00  110.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000  120.0000 54

 14 omega  -54.00   50.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -57.0000   60.0000 104

 15 omega  -46.00   56.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000  150.0000 102

 16 omega  -97.00  -16.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  155.0000  -57.0267 81

 17 omega   22.00   80.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634 -130.0000  171.0932 58

 18 omega   -6.00   96.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   38.0000 -180.0000 102

 19 omega   56.00  110.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000   60.0000 54

 20 omega   -6.00   96.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   38.0000   90.0000 102

 21 omega  -81.00   -1.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   55.3398 80

 22 omega  -98.00  -16.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  156.0000  -64.1409 82

 23 omega  -97.00  -16.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  155.0000 -172.4950 81

 24 omega  -92.00  -11.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  148.0000  -86.6356 81

 25 omega   -6.00   96.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   38.0000  -60.0000 102

 26 omega   56.00  110.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000 -150.0000 54

 27 omega -109.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509    0.0000 -150.0000 179

 28 omega -109.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509    0.0000 -120.0000 179

 29 omega -109.00   34.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509    0.0000  -90.0000 143

 30 omega -109.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509    0.0000 -180.0000 179
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0093079000
_diffrn_orient_matrix_UB_12      0.0403387000
_diffrn_orient_matrix_UB_13      0.0213691000
_diffrn_orient_matrix_UB_21      0.0330656000
_diffrn_orient_matrix_UB_22      0.0174732000
_diffrn_orient_matrix_UB_23      -0.0270103000
_diffrn_orient_matrix_UB_31      -0.0641387000
_diffrn_orient_matrix_UB_32      -0.0019276000
_diffrn_orient_matrix_UB_33      -0.0248754000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
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_diffrn_reflns_number            178277
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.844
_diffrn_reflns_theta_min         3.382
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.850
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_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       needle
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                10506
_reflns_number_total             12415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400863y_si_002.cif
_cod_data_source_block           compd_6
_cod_original_cell_volume        2946.31(10)
_cod_database_code               4082584
_shelxl_version_number           2013-3