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_4082579
_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         'C16 H25 Ga N2 O'
_chemical_formula_sum            'C16 H25 Ga N2 O'
_chemical_formula_weight         331.10
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-06-27
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  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_cell_length_b                   7.87134(9)
_cell_length_c                   14.22468(16)
_cell_measurement_reflns_used    49644
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.3990
_cell_measurement_theta_min      3.8480
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_computing_cell_refinement
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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)
(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)
(compiled Feb  1 2013,16:14:44)
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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
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SHELXL-2013, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_details
;
  1 omega  -85.00  -11.50   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  143.0000   54.0000 98

  2 omega  -76.00    0.50   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  128.0000  -23.0000 102

  3 omega   -4.00   92.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   38.0000  -30.0000 128

  4 omega  -10.00   92.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   38.0000 -120.0000 136

  5 omega  -20.25   27.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   97.0000  153.0000 63

  6 omega  -59.00   47.50   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -77.0000  -60.0000 142

  7 omega  -58.00   49.25   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -77.0000 -150.0000 143

  8 omega   -8.00   88.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   57.0000   60.0000 128

  9 omega  -95.00   16.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -77.0000   60.0000 148

 10 omega  -43.00   59.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840   38.0000   30.0000 136

 11 omega  -46.00   56.75   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840   57.0000 -180.0000 137

 12 omega  -10.00   92.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965   38.0000 -180.0000 136

 13 omega   53.00  104.75   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965 -179.0000  -30.0000 69

 14 omega  -91.00  -13.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  151.0000 -107.0000 104

 15 omega -106.00  -34.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840 -179.0000  -60.0000 96

 16 omega  -90.00   12.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -57.0000 -180.0000 136

 17 omega  -86.00  -11.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  145.0000  147.0000 100

 18 omega  -76.00   -0.25   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  128.0000  -23.0000 101

 19 omega   -4.00   59.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -99.0000  -90.0000 84

 20 omega -105.00  -33.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  179.0000  150.0000 96

 21 omega  -90.00   12.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  -57.0000  -30.0000 136

 22 omega  -88.00  -12.25   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  148.0000   87.0000 101

 23 omega   -4.00   59.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -99.0000  150.0000 84

 24 omega   56.00  104.75   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  179.0000  -90.0000 65

 25 omega   56.00  104.75   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  179.0000 -120.0000 65

 26 omega  -90.00  -12.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3840  150.0000  163.0000 104

 27 omega  -57.00   45.00   0.7500    8.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6965  -57.0000    0.0000 136
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0080474000
_diffrn_orient_matrix_UB_12      0.0884971000
_diffrn_orient_matrix_UB_13      -0.0057980000
_diffrn_orient_matrix_UB_21      -0.0456066000
_diffrn_orient_matrix_UB_22      -0.0167276000
_diffrn_orient_matrix_UB_23      -0.0223958000
_diffrn_orient_matrix_UB_31      -0.0165211000
_diffrn_orient_matrix_UB_32      0.0030803000
_diffrn_orient_matrix_UB_33      0.0446755000
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95341
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.372
_diffrn_reflns_theta_min         3.365
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
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    1.362
_exptl_crystal_description       irregular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0236P)^2^+0.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4228
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400863y_si_002.cif
_cod_data_source_block           compd_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082579
_shelxl_version_number           2013-3