Aluminyl derived ethene functionalization with heteroallenes, leading to an intramolecular ligand rearrangement.
O'Reilly, Andrea; Gardiner, Michael G.; McMullin, Claire L.; Fulton, J. Robin; Coles, Martyn P.; Chemical communications (Cambridge, England) 60 (2024) 881–884; doi:10.1039/d3cc05785b

data_7132541
_publ_section_title
;
 Aluminyl derived ethene functionalization with heteroallenes, leading to
 an intramolecular ligand rearrangement.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              881
_journal_page_last               884
_journal_paper_doi               10.1039/d3cc05785b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C78 H138 Al2 K2 N8 O3 Si4, C7 H8'
_chemical_formula_sum            'C85 H146 Al2 K2 N8 O3 Si4'
_chemical_formula_weight         1572.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   25.5079(2)
_cell_measurement_reflns_used    53443
_cell_measurement_temperature    120.00(10)
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_cell_measurement_theta_min      3.953
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_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
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_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318283
_diffrn_orient_matrix_UB_12      -0.0426985
_diffrn_orient_matrix_UB_13      -0.0507407
_diffrn_orient_matrix_UB_21      0.0639513
_diffrn_orient_matrix_UB_22      -0.0155555
_diffrn_orient_matrix_UB_23      -0.0169291
_diffrn_orient_matrix_UB_31      0.0042675
_diffrn_orient_matrix_UB_32      -0.0821207
_diffrn_orient_matrix_UB_33      0.029562
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            122864
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        74.3338
_diffrn_reflns_theta_max         73.7443
_diffrn_reflns_theta_min         3.6679
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.193
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         18081
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+6.9976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                16660
_reflns_number_total             18081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05785b2.cif
_cod_data_source_block           Compound2-2-Et2O
_cod_depositor_comments
'Adding full bibliography for 7132539--7132541.cif.'
_cod_original_cell_volume        9010.03(14)
_cod_database_code               7132541