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_4075762
_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            'C64 H98 Al2 Cl2 N4 O2'
_chemical_formula_weight         1080.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.567(2)
_cell_length_b                   13.263(2)
_cell_length_c                   17.359(5)
_cell_measurement_temperature    133(2)
_cell_volume                     3033.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46371
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9475
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4111
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049339asi20040827_041507.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        3034.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075762