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_1542283
_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_absolute_configuration rmad
_chemical_formula_moiety         'C12 H26 In2 O6'
_chemical_formula_sum            'C12 H26 In2 O6'
_chemical_formula_weight         495.97
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-18
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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                76.086(3)
_cell_angle_beta                 83.924(3)
_cell_angle_gamma                87.628(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9927(3)
_cell_length_b                   8.3025(3)
_cell_length_c                   8.4128(3)
_cell_measurement_reflns_used    13124
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      32.5690
_cell_measurement_theta_min      3.8870
_cell_volume                     471.36(3)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
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)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -98.00  -17.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  156.0000 -150.2523 162

  2 omega  -99.00   13.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -78.0000  101.0000 224

  3 omega  -94.00    7.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -57.0000 -150.0000 202

  4 omega  -92.00    2.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -57.0000  -30.0000 188

  5 omega  -46.00   34.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000   30.0000 160

  6 omega -110.00  -34.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071 -179.0000  -30.0000 152

  7 omega  -51.00   53.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   77.0000 -180.0000 208

  8 omega  -98.00  -71.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  156.0000   32.7562 54

  9 omega  -46.00   56.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071   38.0000  150.0000 204

 10 omega  -96.00    7.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -38.0000  -30.0000 206

 11 omega  -99.00   14.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -77.0000 -120.0000 226

 12 omega -109.00  -32.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  179.0000  120.0000 154

 13 omega  -96.00    7.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -38.0000   90.0000 206

 14 omega  -59.00   54.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -77.0000   30.0000 226

 15 omega   -4.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000  150.0000 132

 16 omega  -95.00  -14.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  153.0000  -79.6114 162

 17 omega  -94.00   10.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8071  -57.0000   30.0000 208

 18 omega   -4.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196  -99.0000 -150.0000 132

 19 omega  -69.00  110.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -150.0000 358

 20 omega  -69.00   91.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -120.0000 320

 21 omega  -69.00  110.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1196    0.0000 -180.0000 358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0461946000
_diffrn_orient_matrix_UB_12      0.0535553000
_diffrn_orient_matrix_UB_13      -0.0711240000
_diffrn_orient_matrix_UB_21      -0.0901035000
_diffrn_orient_matrix_UB_22      0.0372841000
_diffrn_orient_matrix_UB_23      -0.0202727000
_diffrn_orient_matrix_UB_31      0.0124763000
_diffrn_orient_matrix_UB_32      0.0590795000
_diffrn_orient_matrix_UB_33      0.0463638000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20453
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.903
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.643
_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    1.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methylene chloride/hexane solution'
_exptl_crystal_size_max          0.2658
_exptl_crystal_size_mid          0.1479
_exptl_crystal_size_min          0.0144
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1788 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0246P)^2^+0.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0398
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3675
_reflns_number_total             3846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5py02005k2.cif
_cod_data_source_block           SS-2
_cod_depositor_comments
'Adding full bibliography for 1542282--1542285.cif.'
_cod_original_cell_volume        471.37(3)
_cod_database_code               1542283
_shelx_shelxl_version_number     2014/7