Metal influence on the iso- and hetero-selectivity of complexes of bipyrrolidine derived salan ligands for the polymerisation of rac-lactide
Jones, Matthew D.; Brady, Lauren; McKeown, Paul; Buchard, Antoine; Schäfer, Pascal M.; Thomas, Lynne H.; Mahon, Mary F.; Woodman, Timothy J.; Lowe, John P.; Chem. Sci. 6 (2015) 5034–; doi:10.1039/C5SC01819F

data_1520583
_publ_section_title
;
 Metal influence on the iso- and hetero-selectivity of complexes of
 bipyrrolidine derived salan ligands for the polymerisation of rac-lactide
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5034
_journal_paper_doi               10.1039/C5SC01819F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C41 H65 Al N2 O3'
_chemical_formula_weight         660.93
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1723
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30958
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.345
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
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_exptl_crystal_size_min          0.0500
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     438
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0667P)^2^+0.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01819f3.cif
_cod_data_source_block           Al(4)(OiPr)
_cod_depositor_comments
'Adding full bibliography for 1520580--1520588.cif.'
_cod_database_code               1520583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
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