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_4087406
_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         'C26 H39 Ga N2 O2'
_chemical_formula_sum            'C26 H39 Ga N2 O2'
_chemical_formula_weight         481.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.30884(15)
_cell_length_b                   12.19363(14)
_cell_length_c                   14.51210(17)
_cell_measurement_reflns_used    16066
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.5470
_cell_measurement_theta_min      4.3170
_cell_volume                     2532.02(5)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
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)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_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  -69.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -77.0000 -150.0000 74

  2 omega  -74.00  -33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  179.0000   60.0000 41

  3 omega  -98.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -77.0000  -30.0000 112

  4 omega  -44.00   26.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -38.0000    0.0000 70

  5 omega  -55.00   -1.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -38.0000   90.0000 54

  6 omega   56.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000  120.0000 25

  7 omega   65.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  179.0000 -150.0000 45

  8 omega   67.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   68.0000  -44.0000 26

  9 omega    4.00   28.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   38.0000  -30.0000 24
;
_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      0.0470212000
_diffrn_orient_matrix_UB_12      0.0084552000
_diffrn_orient_matrix_UB_13      -0.0137786000
_diffrn_orient_matrix_UB_21      0.0153102000
_diffrn_orient_matrix_UB_22      -0.0360340000
_diffrn_orient_matrix_UB_23      0.0353063000
_diffrn_orient_matrix_UB_31      -0.0034354000
_diffrn_orient_matrix_UB_32      -0.0448759000
_diffrn_orient_matrix_UB_33      -0.0308632000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26163
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.842
_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    1.263
_exptl_crystal_description       cube
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 2118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.7020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                5022
_reflns_number_total             5255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00071_si_002.cif
_cod_data_source_block           ph72
_cod_database_code               4087406
_shelxl_version_number           2014-3