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_7110448
_publ_section_title
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 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     '[AlMe2(Me3SiNCPhCHCPhNSiMe3)]'
_chemical_formula_sum            'C23 H35 Al N2 Si2'
_chemical_formula_weight         422.69
_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                78.55(2)
_cell_angle_beta                 79.90(3)
_cell_angle_gamma                74.84(3)
_cell_formula_units_Z            2
_cell_length_a                   6.335(2)
_cell_length_b                   12.139(3)
_cell_length_c                   17.103(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     1233.6(6)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4338
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     253
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_obs          0.0787
_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^)+(0.1365P)^2^+1.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2354
_refine_ls_wR_factor_obs         0.1955
_reflns_number_observed          3026
_reflns_number_total             4338
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900003hsup1.cif
_cod_data_source_block           mfl1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+1.2933P] 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^)+(0.1365P)^2^+1.2933P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110448