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_1570484
_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         '2(C17 H17 Al Cl2 N2), C7 H8'
_chemical_formula_sum            'C41 H42 Al2 Cl4 N4'
_chemical_formula_weight         786.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 90.5240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.29940(10)
_cell_length_b                   22.3513(4)
_cell_length_c                   14.5043(2)
_cell_measurement_reflns_used    11711
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.4460
_cell_measurement_theta_min      5.0220
_cell_volume                     2042.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.540
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0863P)^2^+1.0113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             4275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05186b2.cif
_cod_data_source_block           MX110_20
_cod_depositor_comments
'Adding full bibliography for 1570482--1570484.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570484
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20636