Theoretical and experimental investigations of ligand exchange in guanidinate ligand systems for group 13 metals.
Brazeau, Allison L.; DiLabio, Gino A.; Kreisel, Kevin A.; Monillas, Wesley; Yap, Glenn P. A.; Barry, Seán T; Dalton transactions (Cambridge, England : 2003)  (2007) 3297–3304; doi:10.1039/b706044k

data_7005845
_publ_section_title
;
 Theoretical and experimental investigations of ligand exchange in
 guanidinate ligand systems for group 13 metals.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3297
_journal_page_last               3304
_journal_paper_doi               10.1039/b706044k
_journal_year                    2007
_chemical_formula_sum            'C21.5 H44 Al2 Cl4 N6'
_chemical_formula_weight         582.39
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.383(5)
_cell_length_b                   14.935(6)
_cell_length_c                   31.025(12)
_cell_measurement_temperature    120(2)
_cell_volume                     6201(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30371
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.8304
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.992
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                3626
_reflns_number_total             4053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706044k.txt
_cod_data_source_block           seab005
_cod_original_formula_sum        'C21.50 H44 Al2 Cl4 N6'
_cod_database_code               7005845