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_4082581
_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         'C21 H27 Ga N2 O'
_chemical_formula_sum            'C21 H27 Ga N2 O'
_chemical_formula_weight         393.16
_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'
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  Olex2 1.2-beta
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_cell_length_c                   17.5181(5)
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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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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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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
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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
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details
;
  1 omega  -23.00   44.50   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239   77.0000   30.0000 90

  2 omega  -54.00   56.25   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239   77.0000  -90.0000 147

  3 omega   -7.00   58.25   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801   77.0000   90.0000 87

  4 omega   18.00   96.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801   77.0000  -30.0000 104

  5 omega  -46.00   56.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239   38.0000 -120.0000 136

  6 omega  -95.00  -14.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239  153.0000   52.0000 108

  7 omega  -96.00    6.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239  -38.0000 -120.0000 136

  8 omega  -94.00    8.75   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239  -57.0000  150.0000 137

  9 omega  -94.00    8.75   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239  -57.0000   30.0000 137

 10 omega   56.00  110.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801  179.0000  120.0000 72

 11 omega   -4.00   62.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801  -99.0000    0.0000 88

 12 omega   53.00  107.75   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801 -179.0000 -120.0000 73

 13 omega  -75.00    6.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9239  121.0000    9.0000 108

 14 omega   15.00   75.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801 -121.0000  106.0000 80

 15 omega  -14.00   97.75   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801   77.0000    0.0000 149

 16 omega   15.00   75.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801 -121.0000  -73.0000 80

 17 omega  -69.00  108.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801    0.0000 -180.0000 236

 18 omega   -4.00   62.00   0.7500   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0801  -99.0000  -90.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0345340000
_diffrn_orient_matrix_UB_12      0.0585969000
_diffrn_orient_matrix_UB_13      0.0343445000
_diffrn_orient_matrix_UB_21      0.0465001000
_diffrn_orient_matrix_UB_22      -0.0808803000
_diffrn_orient_matrix_UB_23      0.0216706000
_diffrn_orient_matrix_UB_31      0.0855412000
_diffrn_orient_matrix_UB_32      0.0090316000
_diffrn_orient_matrix_UB_33      -0.0045149000
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39584
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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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)
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    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     231
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0258P)^2^+0.4835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0559
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_reflns_number_gt                4950
_reflns_number_total             5189
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compd_3
_cod_original_cell_volume        972.05(8)
_cod_database_code               4082581
_shelxl_version_number           2013-3