Dialkylgallium Alkoxides Stabilized with N-Heterocyclic Carbenes: Opportunities and Limitations for the Controlled and Stereoselective Polymerization of rac-Lactide
Horeglad, Paweł; Cybularczyk, Martyna; Trzaskowski, Bartosz; Żukowska, Grażyna Zofia; Dranka, Maciej; Zachara, Janusz; Organometallics 34 (2015) 3480–; doi:10.1021/acs.organomet.5b00071

data_4087407
_publ_section_title
;
 Dialkylgallium Alkoxides Stabilized with N-Heterocyclic Carbenes:
 Opportunities and Limitations for the Controlled and Stereoselective
 Polymerization of rac-Lactide
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3480
_journal_paper_doi               10.1021/acs.organomet.5b00071
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 H33 Ga N2'
_chemical_formula_sum            'C24 H33 Ga N2'
_chemical_formula_weight         419.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-28
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Olex2 1.2-beta
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;
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_cell_length_c                   8.07487(8)
_cell_measurement_reflns_used    43110
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.7440
_cell_measurement_theta_min      3.7720
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Atlas
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_diffrn_measurement_details
;
  1 omega  -81.00  -55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   23.0681 26

  2 omega  -97.00  -60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  155.0000  132.3221 37

  3 omega  -53.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   77.0000  -30.0000 93

  4 omega  -47.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   23.0681 26

  5 omega  -82.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509 -179.0000   60.0000 48

  6 omega  -47.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   57.0000   90.0000 99

  7 omega  -94.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -57.0000   90.0000 87

  8 omega  -91.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000 -150.0000 96

  9 omega  -95.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  -30.0000 109

 10 omega  -56.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -38.0000 -150.0000 94

 11 omega  -46.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000 -120.0000 102

 12 omega  -46.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   38.0000   30.0000 102

 13 omega  -96.00    7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -38.0000 -150.0000 103

 14 omega  -96.00    7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -38.0000  -60.0000 103

 15 omega  -95.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  152.0000  -96.8939 81

 16 omega  -98.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  120.0000 112

 17 omega   53.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196 -179.0000 -150.0000 56

 18 omega   56.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000  120.0000 54

 19 omega  -81.00   -1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  131.0000   67.5862 80

 20 omega  -97.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  154.0000 -171.3265 82

 21 omega   56.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000 -120.0000 54

 22 omega  -14.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   77.0000  -60.0000 113

 23 omega   -9.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196   57.0000   90.0000 103

 24 omega  -54.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -57.0000   30.0000 104

 25 omega   56.00  110.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  179.0000    0.0000 54

 26 omega   -4.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  -90.0000 66

 27 omega   -4.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000   90.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0296671000
_diffrn_orient_matrix_UB_12      0.0000721000
_diffrn_orient_matrix_UB_13      0.0248286000
_diffrn_orient_matrix_UB_21      0.0045683000
_diffrn_orient_matrix_UB_22      0.0494833000
_diffrn_orient_matrix_UB_23      -0.0442967000
_diffrn_orient_matrix_UB_31      -0.0074621000
_diffrn_orient_matrix_UB_32      0.0305465000
_diffrn_orient_matrix_UB_33      0.0716829000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            106314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.374
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0230P)^2^+1.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2613
_reflns_number_total             2677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00071_si_006.cif
_cod_data_source_block           ph193
_cod_original_cell_volume        2258.42(4)
_cod_database_code               4087407
_shelxl_version_number           2014-3