Preparation and Characterization of Lithium Imidoalanate Complexes Li2[(RN)4(AlH2)6] (R = Me or tBu): First Examples of Aluminum-Rich Imidoalanes with an Adamantoid Structure
Christina Y. Tang; Andrew R. Cowley; Anthony J. Downs; Simon Parsons; Inorganic Chemistry 46 (2007) 5439–5446; doi:10.1021/ic7006827

data_4308314
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        S.Parsons
_publ_section_title
;
Preparation and Characterization of Lithium Imidoalanate Complexes
Li2[(RN)4(AlH2)6] (R = Me or tBu): First Examples of Aluminum-Rich
Imidoalanes with an Adamantoid Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5439
_journal_page_last               5446
_journal_paper_doi               10.1021/ic7006827
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'Tony Downs, Oxford'
_chemical_formula_moiety         Li2[Al6H12(N-tBu)4]
_chemical_formula_sum            'C16 H48 Al6 Li2 N4'
_chemical_formula_weight         472.36
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             06-12-28
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3521(9)
_cell_length_b                   18.3521(9)
_cell_length_c                   18.3521(9)
_cell_measurement_reflns_used    595
_cell_measurement_temperature    150
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_cell_measurement_theta_min      1
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_number            850
_diffrn_reflns_theta_full        24.962
_diffrn_reflns_theta_max         24.962
_diffrn_reflns_theta_min         1.922
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.9577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             2048.000
_exptl_crystal_recrystallization_method
;
?
;
_exptl_crystal_size_max          0.50
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref/refall
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_refine_ls_shift/su_max          0.000014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0802
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              1
_reflns_number_gt                186
_reflns_number_total             299
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.142(2)
_oxford_structure_analysis_title 'CUBALH IN Fd-3M'
_cod_data_source_file            ic7006827_si2.cif
_cod_data_source_block           cubalh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'F d -3 m '
_cod_database_code               4308314