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_4082580
_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         'C20 H36 Ga2 N2 O'
_chemical_formula_sum            'C20 H36 Ga2 N2 O'
_chemical_formula_weight         459.95
_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)
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.19257(11)
_cell_length_c                   16.52020(12)
_cell_measurement_reflns_used    73856
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.6720
_cell_measurement_theta_min      3.6210
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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)
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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
;
SHELXL-2013, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_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   -1.50   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   99.4793 106

  2 omega  -90.00  -12.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  146.0000 -141.8508 104

  3 omega  -97.00  -67.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  154.0000  -59.2148 39

  4 omega  -77.00   13.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000 -180.0000 120

  5 omega  -90.00   -9.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000   60.0000 108

  6 omega  -41.50   56.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000   90.0000 130

  7 omega  -97.00    7.25   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  -30.0000 139

  8 omega  -22.00   46.25   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   57.0000 -150.0000 91

  9 omega  -56.00   44.50   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -38.0000  -60.0000 134

 10 omega  -98.00   13.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000   30.0000 148

 11 omega -109.00  -34.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509 -179.0000  -60.0000 100

 12 omega  -96.00    6.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -38.0000 -120.0000 136

 13 omega -109.00  -34.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509 -179.0000  120.0000 100

 14 omega  -94.00    8.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000  150.0000 137

 15 omega  -49.00   53.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   57.0000  -30.0000 136

 16 omega   -4.00   62.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  120.0000 88

 17 omega -101.00   25.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -19.0000  -30.0000 169

 18 omega  -97.00  -16.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  154.0000  -59.2148 108

 19 omega  -94.00    8.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000  -90.0000 137

 20 omega  -66.00   60.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   19.0000   30.0000 169

 21 omega  -96.00    6.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -38.0000   30.0000 136

 22 omega  -76.00    5.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  123.0000  -95.9414 108

 23 omega   56.00  110.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000  -30.0000 72

 24 omega  -93.00  -12.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  150.0000  101.8682 108

 25 omega   -6.00   96.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   38.0000  -90.0000 136

 26 omega  -59.00   29.50   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -77.0000  -30.0000 118
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0290777000
_diffrn_orient_matrix_UB_12      -0.0246192000
_diffrn_orient_matrix_UB_13      0.0333111000
_diffrn_orient_matrix_UB_21      0.0611746000
_diffrn_orient_matrix_UB_22      0.0288275000
_diffrn_orient_matrix_UB_23      0.0029548000
_diffrn_orient_matrix_UB_31      -0.0384029000
_diffrn_orient_matrix_UB_32      0.0272663000
_diffrn_orient_matrix_UB_33      0.0269648000
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            141485
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.484
_diffrn_reflns_theta_min         3.387
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.318
_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    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0214P)^2^+1.0221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6073
_reflns_number_total             6358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400863y_si_002.cif
_cod_data_source_block           compd_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082580
_shelxl_version_number           2013-3