A "Lithium-Bonded" Cyclopropyl Edge: The X-ray Crystal Structure of [Li-O-C(Me)-(c-CHCH2CH2)2]6 and Computational Studies
Bernd Goldfuss; Paul von Ragué Schleyer; Frank Hampel; Journal of the American Chemical Society 118 (1996) 12183–12189; doi:10.1021/ja9618661

data_4117215
_publ_contact_author             'P.v.R. Schleyer'
_publ_contact_author_email       schleyer@organik.uni-erlangen.de
_publ_section_title
;
 A "Lithium-Bonded" Cyclopropyl Edge: The X-ray Crystal Structure of
 [Li-O-C(Me)-(c-CHCH2CH2)2]6 and Computational Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12183
_journal_page_last               12189
_journal_paper_doi               10.1021/ja9618661
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C8 H13 Li O'
_chemical_formula_weight         132.12
_chemical_name_systematic        Lithium-1,1-bicyclopropylethanolate
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   12.215(2)
_cell_length_b                   12.218(3)
_cell_length_c                   26.562(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    173(2)
_cell_volume                     3433.1(13)
_computing_cell_refinement       EXPRESS
_computing_data_collection       EXPRESS
_computing_data_reduction        MoleN
_computing_molecular_graphics    XP
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Nonius MACH3'
_diffrn_measurement_method       'omega-theta scans'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            1773
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plates
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    'free and isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_obs          0.0492
_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^)+(0.0806P)^2^+1.4123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1385
_refine_ls_wR_factor_obs         0.1234
_reflns_number_observed          1212
_reflns_number_total             1556
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9618661.cif
_cod_data_source_block           bg07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+1.4123P] 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^)+(0.0806P)^2^+1.4123P] 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      'R -3'
_cod_database_code               4117215