Formation of Formal Disilene Fluoride Adducts
Michaela Zirngast; Michaela Flock; Judith Baumgartner; Christoph Marschner; Journal of the American Chemical Society 130 (2008) 17460–17470; doi:10.1021/ja805753d

data_4108865
_publ_section_title
;
 Formation of Formal Disilene Fluoride Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17460
_journal_page_last               17470
_journal_paper_doi               10.1021/ja805753d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C36 H84 F K O6 Si6'
_chemical_formula_weight         839.67
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.907(5)
_cell_length_b                   12.136(2)
_cell_length_c                   19.718(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4929(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15857
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          1.406
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+46.6187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                3280
_reflns_number_total             3874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805753d_si_001_1.cif
_cod_data_source_block           373j_3a
_cod_original_cell_volume        4929.3(17)
_cod_database_code               4108865