DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters.
Jędrzkiewicz, D; Kantorska, D.; Wojtaszak, J.; Ejfler, J.; Szafert, S.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4929–4942; doi:10.1039/c7dt00394c

data_7042361
_publ_section_title
;
 DFT calculations as a ligand toolbox for the synthesis of active
 initiators for ROP of cyclic esters.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4929
_journal_page_last               4942
_journal_paper_doi               10.1039/c7dt00394c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C36 H58 N2 O6 Zn2'
_chemical_formula_sum            'C36 H58 N2 O6 Zn2'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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2016-10-26 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Apr 28 2010,14:27:37)
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CrysAlisPro, Oxford Diffraction Ltd.,
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Oxford Diffraction Ltd.,
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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)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.320
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_refine_diff_density_max         0.696
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0823
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2273
_reflns_number_total             4088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00394c2.cif
_cod_data_source_block           L-ox2_Zn2_Et2
_cod_depositor_comments
'Adding full bibliography for 7042361--7042362.cif.'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.667
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