Reactions of the alkyltrihydroaluminate [Li(thf )2{AlH3[C(SiMe3)3]}]2. Crystal structures of [Li(tmen)2][AlH3{C(SiMe3)3}], [AlBr2{C(SiMe3)3}]·thf, [AlI2{C(SiMe3)3}]·thf, [Li(thf )2(μ-NHPh)2{AlH[C(SiMe3)3]}] and [Li(thf )4][Al(NHPh)3{C(SiMe3)3}]
Al-Juaid, Salih S.; Eaborn, Colin; Gorrell, Ian B.; Hawkes, Simon A.; Hitchcock, Peter B.; Smith, J. David; Journal of the Chemical Society, Dalton Transactions  (1998) 2411–; doi:10.1039/a802145g

data_7028111
_publ_section_title
;
 Reactions of the alkyltrihydroaluminate
 [Li(thf&#x200A;)2{AlH3[C(SiMe3)3]}]2. Crystal structures of
 [Li(tmen)2][AlH3{C(SiMe3)3}], [AlBr2{C(SiMe3)3}]&#x00B7;thf,
 [AlI2{C(SiMe3)3}]&#x00B7;thf,
 [Li(thf&#x200A;)2(\m-NHPh)2{AlH[C(SiMe3)3]}] and
 [Li(thf&#x200A;)4][Al(NHPh)3{C(SiMe3)3}]
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2411
_journal_paper_doi               10.1039/a802145g
_journal_year                    1998
_chemical_formula_structural     '[Li(thf)4][(Me3Si)3CAl(NHPh)3]'
_chemical_formula_sum            'C44 H77 Al Li N3 O4 Si3'
_chemical_formula_weight         830.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.087(5)
_cell_length_b                   16.907(6)
_cell_length_c                   18.360(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     4938(4)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_molecular_graphics    'CAMERON (Watkin and Pearce,1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8985
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_obs          0.0735
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+4.6808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1527
_reflns_number_observed          4799
_reflns_number_total             8666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g802145sup1.cif
_cod_data_source_block           apr1295
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+4.6808P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+4.6808P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4937.6(38)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028111