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_4082582
_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         'C24 H33 Ga N2 O'
_chemical_formula_sum            'C24 H33 Ga N2 O'
_chemical_formula_weight         435.24
_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             2013-06-29
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  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
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_cell_angle_alpha                90
_cell_angle_beta                 111.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.43120(19)
_cell_length_c                   14.6027(3)
_cell_measurement_reflns_used    12878
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.5250
_cell_measurement_theta_min      3.9360
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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)
(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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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
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
;
_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 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
  1 omega  -81.00   -1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   71.0027 80

  2 omega  -86.00    6.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000 -120.0000 92

  3 omega  -81.00   -1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000  140.9757 80

  4 omega  -49.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   57.0000   30.0000 103

  5 omega  -97.00    5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000   30.0000 102

  6 omega  -96.00    7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  150.0000 103

  7 omega  -55.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -77.0000  -60.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0569717000
_diffrn_orient_matrix_UB_12      -0.0034789000
_diffrn_orient_matrix_UB_13      0.0144808000
_diffrn_orient_matrix_UB_21      -0.0064077000
_diffrn_orient_matrix_UB_22      -0.0415154000
_diffrn_orient_matrix_UB_23      -0.0350409000
_diffrn_orient_matrix_UB_31      -0.0017064000
_diffrn_orient_matrix_UB_32      0.0389509000
_diffrn_orient_matrix_UB_33      -0.0360355000
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.485
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.288
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0268P)^2^+1.2716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5442
_reflns_number_total             6233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400863y_si_002.cif
_cod_data_source_block           compd_4
_cod_original_cell_volume        2245.13(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082582
_shelxl_version_number           2013-3