Stepwise Hydrolysis of Aluminum Chloride Iodide LAlClI (L = HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3) in the Presence ofN-Heterocyclic Carbene as Hydrogen Halide Acceptor†
Zhu, Hongping; Chai, Jianfang; He, Cheng; Bai, Guangcai; Roesky, Herbert W.; Jancik, Vojtech; Schmidt, Hans-Georg; Noltemeyer, Mathias; Organometallics 24 (2005) 380–; doi:10.1021/om049339a

data_4075761
_publ_section_title
;
 Stepwise Hydrolysis of Aluminum Chloride Iodide LAlClI (L =
 HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3) in the Presence ofN-Heterocyclic
 Carbene as Hydrogen Halide Acceptor&#x2020;
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              380
_journal_paper_doi               10.1021/om049339a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C29 H41 Al Cl I N2'
_chemical_formula_weight         606.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.473(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5936(7)
_cell_length_b                   19.4927(9)
_cell_length_c                   13.5024(8)
_cell_measurement_temperature    133(2)
_cell_volume                     2967.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  IPDS2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28829
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.7114
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+6.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4495
_reflns_number_total             5005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049339asi20040827_041450.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075761