Ring-Opening Protonolysis of Strained Silicon-Containing Rings: A New Approach to Ions with Silylium Character
Mark J. MacLachlan; Sara C. Bourke; Alan J. Lough; Ian Manners; Journal of the American Chemical Society 122 (2000) 2126–2127; doi:10.1021/ja993602v

data_4115947
_publ_section_title
;
 Ring-Opening Protonolysis of Strained Silicon-Containing Rings: A New
 Approach to Ions with Silylium Character
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2126
_journal_page_last               2127
_journal_paper_doi               10.1021/ja993602v
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C68 H45 B Cl3 F24 Fe3 N Si'
_chemical_formula_weight         1644.85
_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                75.701(3)
_cell_angle_beta                 85.431(3)
_cell_angle_gamma                68.560(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3274(7)
_cell_length_b                   14.8789(8)
_cell_length_c                   17.3698(9)
_cell_measurement_temperature    150(2)
_cell_volume                     3339.6(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'Bruker SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32788
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1648
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+11.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1623
_refine_ls_wR_factor_obs         0.1420
_reflns_number_observed          6214
_reflns_number_total             8622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja993602v.cif
_cod_data_source_block           k98119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+11.2754P] 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^)+(0.0658P)^2^+11.2754P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115947