Aluminum Hydride Cations Stabilized by Weakly Coordinating Carbaalanates
Andreas Stasch; Herbert W. Roesky; Mathias Noltemeyer; Hans-Georg Schmidt; Inorganic Chemistry 44 (2005) 5854–5857; doi:10.1021/ic048594k

data_4309311
_publ_section_title
;
Aluminum Hydride Cations Stabilized by Weakly Coordinating Carbaalanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5854
_journal_page_last               5857
_journal_paper_doi               10.1021/ic048594k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C63 H126 Al9 N3'
_chemical_formula_weight         1168.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.9773(11)
_cell_length_b                   18.527(3)
_cell_length_c                   33.662(4)
_cell_measurement_temperature    133(2)
_cell_volume                     7469.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE 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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            96085
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9545
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12766
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          2.195
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                11255
_reflns_number_total             12766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048594ksi20041008_051039.cif
_cod_data_source_block           r1141a
_cod_original_cell_volume        7469.8(16)
_cod_database_code               4309311