Lewis acid catalysed polymerisation of cyclopentenone.
Dissanayake, Deepamali; Draper, Alysia; Liu, Zhizhou; Jaunnoo, Neelofur; Haven, Joris J.; Forsyth, Craig; McKay, Alasdair I.; Junkers, Tanja; Vidović, Dragoslav; Chemical science 15 (2024) 639–643; doi:10.1039/d3sc05186b

data_1570483
_publ_section_title
;
 Lewis acid catalysed polymerisation of cyclopentenone.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              639
_journal_page_last               643
_journal_paper_doi               10.1039/d3sc05186b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C19 H17 Al F6 N2 O6 S2'
_chemical_formula_sum            'C19 H17 Al F6 N2 O6 S2'
_chemical_formula_weight         574.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-29 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.364(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7709(3)
_cell_length_b                   10.35930(10)
_cell_length_c                   13.0575(2)
_cell_measurement_reflns_used    10279
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      77.2350
_cell_measurement_theta_min      4.8840
_cell_volume                     2472.31(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Shelxs-2018/3 (sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_min         4.839
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00096(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.1516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2378
_reflns_number_total             2606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05186b2.cif
_cod_data_source_block           MX44_19A
_cod_depositor_comments
'Adding full bibliography for 1570482--1570484.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570483
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7116