Inhibition of the Cyclotrimerization of Benzonitrile and the Likely Mechanism of the Cyclotrimerization Process: Structure of a New Tetrameric α-Amino Lithium Imide DemonstratingIntramolecular Stabilization of the Metal Centers
Davies, Robert P.; Raithby, Paul R.; Shields, Gregory P.; Snaith, Ronald; Wheatley, Andrew E. H.; Organometallics 16 (1997) 2223–; doi:10.1021/om961082w

data_4078367
_publ_section_title
;
 Inhibition of the Cyclotrimerization of Benzonitrile and the Likely
 Mechanism of the Cyclotrimerization Process:&#x00A0; Structure of a New
 Tetrameric \a-Amino Lithium Imide DemonstratingIntramolecular
 Stabilization of the Metal Centers
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2223
_journal_paper_doi               10.1021/om961082w
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C48 H72 Li4 N12'
_chemical_formula_weight         844.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.56(9)
_cell_angle_beta                 100.55(8)
_cell_angle_gamma                112.24(8)
_cell_formula_units_Z            2
_cell_length_a                   11.138(10)
_cell_length_b                   11.151(11)
_cell_length_c                   22.143(25)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2493(5)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemens, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PLUS (Siemens, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle diffractometer'
_diffrn_measurement_method       'omega/theta scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_interval_time  '60 minutes'
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_exptl_absorpt_coefficient_mu    0.067
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_exptl_crystal_description       Block
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_refine_ls_number_reflns         8328
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+1.5797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1750
_refine_ls_wR_factor_obs         0.1500
_reflns_number_observed          6054
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om961082w.cif
_cod_data_source_block           saw56i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+1.5797P] 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^)+(0.0745P)^2^+1.5797P] 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        2493.1(44)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078367