On the competition between six-membered and five-membered NHC towards alane centered ring expansion.
Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Ravindranathan, Sapna; Gonnade, Rajesh G.; Sen, Sakya S.; Chemical communications (Cambridge, England) 59 (2023) 8540–8543; doi:10.1039/d3cc02063k

data_7131842
_publ_section_title
;
 On the competition between six-membered and five-membered NHC towards
 alane centered ring expansion.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8540
_journal_page_last               8543
_journal_paper_doi               10.1039/d3cc02063k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C117 H165 Al2 N8'
_chemical_formula_sum            'C117 H165 Al2 N8'
_chemical_formula_weight         1737.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.341(7)
_cell_angle_beta                 93.667(7)
_cell_angle_gamma                113.676(7)
_cell_formula_units_Z            1
_cell_length_a                   11.973(3)
_cell_length_b                   12.393(3)
_cell_length_c                   20.373(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.26
_cell_volume                     2703.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            144125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       Plate
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7432
_exptl_transmission_factor_min   0.7162
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         13033
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+2.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10323
_reflns_number_total             13033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02063k2.cif
_cod_data_source_block           mo_AlH2Idipp_0m_a
_cod_original_cell_volume        2703.7(10)
_cod_database_code               7131842
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12322
_shelx_hkl_checksum              95586