Redox Control of Aluminum Ring-Opening Polymerization: A Combined Experimental and DFT Investigation
Wei, Junnian; Riffel, Madeline N.; Diaconescu, Paula L.; Macromolecules 50 (2017) 1847–; doi:10.1021/acs.macromol.6b02402

data_1545388
_publ_section_title
;
 Redox Control of Aluminum Ring-Opening Polymerization: A Combined
 Experimental and DFT Investigation
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              1847
_journal_paper_doi               10.1021/acs.macromol.6b02402
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C46 H64 Al Cl Fe O4 S2'
_chemical_formula_weight         863.37
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_cell_measurement_reflns_used    9045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.36
_cell_volume                     4499.0(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_source                   'fine-focus sealed tube'
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'Bruker AXS area detector scaling and absorption correction'
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;
 Flack x determined using 3363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.013(8)
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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^)+(0.0696P)^2^+1.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.804
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_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8827
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 1545388.cif.'
_cod_original_cell_volume        4498.9(5)
_cod_database_code               1545388
_shelxl_version_number           2013-4
_shelx_res_checksum              83969
_shelx_hkl_checksum              57248