Solvothermal Alcoholysis Routes for Recycling Polylactide Waste as Lactic Acid Esters
Petrus, Rafał; Bykowski, Dominik; Sobota, Piotr; ACS Catalysis 6 (2016) 5222–; doi:10.1021/acscatal.6b01009

data_4513908
_publ_section_title
;
 Solvothermal Alcoholysis Routes for Recycling Polylactide Waste as Lactic
 Acid Esters
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              5222
_journal_paper_doi               10.1021/acscatal.6b01009
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H40 Ca O12, 2(Cl)'
_chemical_formula_sum            'C20 H40 Ca Cl2 O12'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      100(2)
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'Xcalibur PX \k-geometry diffractometer with CCD Onyx camera'
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_diffrn_reflns_av_R_equivalents  0.0574
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_diffrn_reflns_Laue_measured_fraction_full 0.975
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.014(17)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3523
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0565
_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^)+(0.1033P)^2^+0.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.254
_reflns_Friedel_fraction_full    0.250
_reflns_Friedel_fraction_max     0.248
_reflns_number_gt                3338
_reflns_number_total             3523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b01009_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4513907--4513908.cif.'
_cod_database_code               4513908
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.467
_shelx_res_checksum              43373
_shelx_hkl_checksum              91786