Novel hybrid aluminium(iii)-catalen complexes as highly active catalysts for lactide polymerisation: towards industrial relevance.
Payne, Jack; McKeown, Paul; Kociok-Köhn, Gabriele; Jones, Matthew D.; Chemical communications (Cambridge, England) 56 (2020) 7163–7166; doi:10.1039/d0cc02733b

data_7126604
_publ_section_title
;
 Novel hybrid aluminium(iii)-catalen complexes as highly active catalysts
 for lactide polymerisation: towards industrial relevance.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7163
_journal_page_last               7166
_journal_paper_doi               10.1039/d0cc02733b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C81 H94 Al2 Br4 N4 O6'
_chemical_formula_weight         1593.20
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_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
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 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       rectangle
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_exptl_crystal_size_mid          0.05
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_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5267
_reflns_number_total             12986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02733b2.cif
_cod_data_source_block           Al3OBn2
_cod_depositor_comments
'Adding full bibliography for 7126600--7126604.cif.'
_cod_original_cell_volume        7524.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126604
_shelx_shelxl_version_number     2017/1
_oxdiff_exptl_absorpt_empirical_full_min 0.560
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;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              65015
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