Aluminium(III) amidinates formed from reactions of `AlCl' with lithium amidinates
Mayo, Dennis H.; Peng, Yang; Zavalij, Peter; Bowen, Kit H.; Eichhorn, Bryan W.; Acta Crystallographica Section C 69 (2013) 1120–1123; doi:10.1107/S0108270113023135

data_2019180
_publ_section_title
;
 Aluminium(III) amidinates formed from reactions of `AlCl' with lithium
 amidinates
;
_journal_coeditor_code           KY3026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1120
_journal_page_last               1123
_journal_paper_doi               10.1107/S0108270113023135
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Al (C13 H19 N2)3]'
_chemical_formula_moiety         'C39 H57 Al N6'
_chemical_formula_sum            'C39 H57 Al N6'
_chemical_formula_weight         636.88
_chemical_name_common            Al-complex
_chemical_name_systematic
;
Tris(<i>N</i>,<i>N</i>'-diisopropylbenzimidamido)aluminium(III)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2012 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.286(3)
_cell_length_b                   33.409(3)
_cell_length_c                   14.3488(12)
_cell_measurement_reflns_used    18169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.3
_cell_volume                     14998(2)
_computing_cell_refinement       'APEX2 (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 and SAINT (Bruker, 2010)'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material
;
APEX2 (Bruker, 2010) and SHELXL2012 (Sheldrick, 2012)
;
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 11.198
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            242499
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14753
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0100P)^2^+9.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                10759
_reflns_number_total             14753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3026.cif
_cod_data_source_block           AlPhCNiPr23
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               2019180
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.990