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_4087404
_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         'C30 H47 Ga N2'
_chemical_formula_sum            'C30 H47 Ga N2'
_chemical_formula_weight         505.41
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-31
_audit_creation_method
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Olex2 1.2-beta
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_cell_length_b                   16.6032(4)
_cell_length_c                   17.9090(4)
_cell_measurement_reflns_used    34879
_cell_measurement_temperature    100.0(2)
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_computing_cell_refinement
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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)
;
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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)'
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_diffrn_detector                 'CCD plate'
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;
  1 omega  -73.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  127.0000   90.5423 75

  2 omega  -90.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  153.0000  156.0737 76

  3 omega  -75.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  131.0000  -38.0752 74

  4 omega  -93.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  -77.0000   30.0000 113

  5 omega  -88.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  -57.0000  150.0000 103

  6 omega  -88.00   14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  -48.0000  -77.0000 102

  7 omega  -40.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909   38.0000  -60.0000 102

  8 omega  -61.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -38.0000   60.0000 102

  9 omega  -88.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  -57.0000 -180.0000 103

 10 omega  -90.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  153.0000  -23.4045 76

 11 omega  -75.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  131.0000 -111.4867 74

 12 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -99.0000  120.0000 61

 13 omega  -61.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -38.0000  120.0000 102

 14 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -99.0000    0.0000 61

 15 omega  -90.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  153.0000 -169.2713 76

 16 omega  -93.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0909  157.0000   26.0576 76

 17 omega  -12.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159   38.0000  -30.0000 103

 18 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -99.0000  -30.0000 61

 19 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -99.0000  -90.0000 61

 20 omega  -12.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159   38.0000 -180.0000 103

 21 omega  -75.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159    0.0000 -180.0000 25

 22 omega  -59.00   44.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.7159  -57.0000   60.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
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_diffrn_orient_matrix_UB_11      0.0009366000
_diffrn_orient_matrix_UB_12      0.0368941000
_diffrn_orient_matrix_UB_13      -0.0244301000
_diffrn_orient_matrix_UB_21      -0.0712213000
_diffrn_orient_matrix_UB_22      -0.0066393000
_diffrn_orient_matrix_UB_23      0.0014841000
_diffrn_orient_matrix_UB_31      -0.0196876000
_diffrn_orient_matrix_UB_32      0.0211126000
_diffrn_orient_matrix_UB_33      0.0332061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91764
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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    1.184
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         25104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0340
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13812
_reflns_number_total             25104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00071_si_008.cif
_cod_data_source_block           PHMC56
_cod_database_code               4087404
_shelxl_version_number           2014-3