Dimeric [3,3-Dimethyl-2-(trimethylsilyl)cyclopropenyl]- lithium-Tetramethylethylenediamine: Distortion of the Cyclopropenyl Geometry Due to Strong Rehybridization at the Lithiated Carbon
Klas Sorger; Paul von Ragué Schleyer; Dietmar Stalke; Journal of the American Chemical Society 118 (1996) 1086–1091; doi:10.1021/ja9521280

data_4117109
_publ_section_title
;
 Dimeric [3,3-Dimethyl-2-(trimethylsilyl)cyclopropenyl]-
 lithium-Tetramethylethylenediamine: Distortion of the Cyclopropenyl
 Geometry Due to Strong Rehybridization at the Lithiated Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1086
_journal_page_last               1091
_journal_paper_doi               10.1021/ja9521280
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C20 H40 Li2 N2 O'
_chemical_formula_weight         338.42
_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                104.92(3)
_cell_angle_beta                 109.44(3)
_cell_angle_gamma                100.15(3)
_cell_formula_units_Z            2
_cell_length_a                   8.756(2)
_cell_length_b                   11.058(2)
_cell_length_c                   12.495(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1055.9(6)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       Stoe-Huber-Eigenbau
_diffrn_measurement_method       'profile fitted 2theta/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7265
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       blocks
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .6
_refine_diff_density_max         .340
_refine_diff_density_min         -.363
_refine_diff_density_rms         .096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1096P)^2^+0.2025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1749
_refine_ls_wR_factor_obs         0.1630
_reflns_number_observed          4043
_reflns_number_total             4896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9521280_3.cif
_cod_data_source_block           frank
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1096P)^2^+0.2025P] 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^)+( 0.1096P)^2^+0.2025P] 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        1055.9(4)
_cod_database_code               4117109