Controlling the stereoselectivity of rac-LA polymerization by chiral recognition induced the formation of homochiral dimeric metal alkoxides
Horeglad, P.; Cybularczyk, M.; Litwińska, A.; Dąbrowska, A. M.; Dranka, M.; Żukowska, G. Z.; Urbańczyk, M.; Michalak, M.; Polym. Chem. 7 (2016) 2022–; doi:10.1039/C5PY02005K

data_1542282
_publ_section_title
;
 Controlling the stereoselectivity of rac-LA polymerization by chiral
 recognition induced the formation of homochiral dimeric metal alkoxides
;
_journal_issue                   11
_journal_name_full               'Polym. Chem.'
_journal_page_first              2022
_journal_paper_doi               10.1039/C5PY02005K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C12 H26 Ga2 O6'
_chemical_formula_sum            'C12 H26 Ga2 O6'
_chemical_formula_weight         405.77
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-02
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Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-25 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0637(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.15438(13)
_cell_length_b                   8.28026(15)
_cell_length_c                   12.8297(2)
_cell_measurement_reflns_used    17879
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      32.4850
_cell_measurement_theta_min      3.7850
_cell_volume                     865.70(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -97.00  -16.75   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  154.0000 -175.6083 107

  2 omega  -36.25   56.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   38.0000    0.0000 123

  3 omega  -82.00   -4.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  133.0000  106.6109 104

  4 omega  -90.00    6.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000 -180.0000 128

  5 omega  -90.00    7.50   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000   60.0000 130

  6 omega  -45.00   50.25   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946   57.0000   90.0000 127

  7 omega  -93.00    6.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -77.0000  -30.0000 132

  8 omega   22.00   69.25   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759 -112.0000   55.0000 63

  9 omega  -49.00   25.25   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759  -38.0000 -180.0000 99

 10 omega  -95.00  -14.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  153.0000  -88.4338 108

 11 omega  -93.00    9.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000  150.0000 136

 12 omega  -98.00   13.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -77.0000   30.0000 148

 13 omega -108.00  -33.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  179.0000  120.0000 100

 14 omega  -93.00    9.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  -57.0000 -120.0000 136

 15 omega   53.00  107.75   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759 -179.0000   90.0000 73

 16 omega  -54.00   48.75   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759  -57.0000   90.0000 137

 17 omega  -81.00   -2.25   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  132.0000   48.8588 105

 18 omega  -97.00  -16.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  155.0000  -32.4727 108

 19 omega  -69.00   12.75   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  112.0000  148.0000 109

 20 omega  -74.00    7.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4946  120.0000  -88.2718 108

 21 omega   56.00  110.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759  179.0000    0.0000 72

 22 omega  -13.00   98.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759   77.0000  -60.0000 148

 23 omega   -9.00   93.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759   57.0000  150.0000 136

 24 omega  -69.00   -9.75   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759    0.0000 -180.0000 79

 25 omega   -9.00   93.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2759   57.0000 -150.0000 136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0841147000
_diffrn_orient_matrix_UB_12      -0.0163350000
_diffrn_orient_matrix_UB_13      0.0114752000
_diffrn_orient_matrix_UB_21      0.0176661000
_diffrn_orient_matrix_UB_22      0.0131734000
_diffrn_orient_matrix_UB_23      -0.0530553000
_diffrn_orient_matrix_UB_31      0.0137434000
_diffrn_orient_matrix_UB_32      0.0830464000
_diffrn_orient_matrix_UB_33      0.0106908000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40636
_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         26.872
_diffrn_reflns_theta_min         3.508
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.557
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methylene chloride/hexane solution'
_exptl_crystal_size_max          0.631
_exptl_crystal_size_mid          0.3543
_exptl_crystal_size_min          0.1162
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0150P)^2^+0.7420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1815
_reflns_number_total             1870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5py02005k2.cif
_cod_data_source_block           RS-1
_cod_depositor_comments
'Adding full bibliography for 1542282--1542285.cif.'
_cod_original_cell_volume        865.70(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542282
_shelx_shelxl_version_number     2014/7