Syntheses and Structural Characterization of a LAl(N3)N[μ-Si(N3)(tBu)]2NAl(N3)L and a Monomeric Aluminum Hydride Amide LAlH(NHAr) (L = HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3)
Zhu, Hongping; Yang, Zhi; Magull, Jörg; Roesky, Herbert W.; Schmidt, Hans-Georg; Noltemeyer, Mathias; Organometallics 24 (2005) 6420–; doi:10.1021/om050698v

data_4076166
_publ_section_title
;
 Syntheses and Structural Characterization of a
 LAl(N3)N[\m-Si(N3)(tBu)]2NAl(N3)L and a Monomeric Aluminum Hydride Amide
 LAlH(NHAr) (L = HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3)
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6420
_journal_paper_doi               10.1021/om050698v
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C72 H79 Al N6 Si2'
_chemical_formula_weight         1111.57
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.476(3)
_cell_length_b                   22.773(5)
_cell_length_c                   18.766(4)
_cell_measurement_temperature    133(2)
_cell_volume                     6177(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    'refined as a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+3.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                8902
_reflns_number_total             10804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050698vsi20050926_055647.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076166