Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations.
Marlier, Elodie E.; Macaranas, Joahanna A.; Marell, Daniel J.; Dunbar, Christine R.; Johnson, Michelle A.; DePorre, Yvonne; Miranda, Maria O.; Neisen, Benjamin D.; Cramer, Christopher J.; Hillmyer, Marc A.; Tolman, William B.; ACS catalysis 6 (2016) 1215–1224; doi:10.1021/acscatal.5b02607

data_4513802
_publ_section_title
;
 Mechanistic Studies of \e-Caprolactone Polymerization by (salen)AlOR
 Complexes and a Predictive Model for Cyclic Ester Polymerizations.
;
_journal_issue                   2
_journal_name_full               'ACS catalysis'
_journal_page_first              1215
_journal_page_last               1224
_journal_paper_doi               10.1021/acscatal.5b02607
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C30 H41 Al Br2 N2 O3'
_chemical_formula_sum            'C30 H41 Al Br2 N2 O3'
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R.. Blessing, 1995'
_exptl_crystal_colour            yellow
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.2210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5648
_reflns_number_total             6052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02607_si_001.cif
_cod_data_source_block           15089final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513802.cif.
;
_cod_database_code               4513802
_shelx_estimated_absorpt_t_min   0.72
_shelx_estimated_absorpt_t_max   0.89
_shelxl_version_number           2014/6
_shelx_res_checksum              66462
_shelx_hkl_checksum              99083