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_4087405
_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_absolute_configuration ad
_chemical_formula_moiety         'C5 H10 Ga O3, C27 H39 N2'
_chemical_formula_sum            'C32 H49 Ga N2 O3'
_chemical_formula_weight         579.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2-beta
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_cell_formula_units_Z            4
_cell_length_a                   10.80578(17)
_cell_length_b                   16.9075(3)
_cell_length_c                   17.9200(2)
_cell_measurement_reflns_used    16743
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.4870
_cell_measurement_theta_min      3.7760
_cell_volume                     3273.96(9)
_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)
;
_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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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
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_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -102.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509    0.0000  -60.0000 155

  2 omega   80.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000  -90.0000 26

  3 omega  -13.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   77.0000  120.0000 112

  4 omega  -13.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   77.0000  -30.0000 78

  5 omega  -20.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -77.0000 -150.0000 63

  6 omega   64.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000   90.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0344635000
_diffrn_orient_matrix_UB_12      -0.0354594000
_diffrn_orient_matrix_UB_13      0.0039325000
_diffrn_orient_matrix_UB_21      -0.0523177000
_diffrn_orient_matrix_UB_22      -0.0222205000
_diffrn_orient_matrix_UB_23      -0.0114869000
_diffrn_orient_matrix_UB_31      0.0195704000
_diffrn_orient_matrix_UB_32      0.0030746000
_diffrn_orient_matrix_UB_33      -0.0376703000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39507
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.879
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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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)
Numerical absorption correction based on gaussian integration over
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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    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 3361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0280P)^2^+0.9210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7991
_reflns_number_total             8602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00071_si_007.cif
_cod_data_source_block           ph113
_cod_original_cell_volume        3273.95(8)
_cod_database_code               4087405
_shelxl_version_number           2014-3