Synthesis and structures of neutral and cationic β-diketiminatoaluminium methyls†
Coslédan, Frédéric; Hitchcock, Peter B.; Lappert, Michael F.; Chemical Communications  (1999) 705–; doi:10.1039/a900003h

data_7110450
_publ_section_title
;
 Synthesis and structures of neutral and cationic \b-diketiminatoaluminium
 methyls&#x2020;
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              705
_journal_paper_doi               10.1039/a900003h
_journal_year                    1999
_chemical_formula_structural
;

'[AlMe(Et2O)(Me3SiNCPhCHCPhNSiMe3)][B(C6F5)4].0.5(Et2O)'

;
_chemical_formula_sum            'C52 H47 Al B F20 N2 O1.5 Si2'
_chemical_formula_weight         1197.89
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                69.39(5)
_cell_angle_beta                 88.02(3)
_cell_angle_gamma                74.04(5)
_cell_formula_units_Z            2
_cell_length_a                   13.503(5)
_cell_length_b                   14.557(11)
_cell_length_c                   15.403(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2718(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9546
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_obs          0.0673
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+3.7127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2142
_refine_ls_wR_factor_obs         0.1693
_reflns_number_observed          6098
_reflns_number_total             9546
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900003hsup1.cif
_cod_data_source_block           mfl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+3.7127P] 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^)+(0.1022P)^2^+3.7127P] 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        2718.1(26)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52 H47 Al B F20 N2 O1.50 Si2'
_cod_database_code               7110450