Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization.
Jungbauer, Stefan H.; Huber, Stefan M.; Journal of the American Chemical Society 137 (2015) 12110–12120; doi:10.1021/jacs.5b07863

data_4124462
_publ_section_title
;
 Cationic Multidentate Halogen-Bond Donors in Halide Abstraction
 Organocatalysis: Catalyst Optimization by Preorganization.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12110
_journal_page_last               12120
_journal_paper_doi               10.1021/jacs.5b07863
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C27 H20 F9 I2 N5 O6 S2'
_chemical_formula_weight         999.40
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.713(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9182(15)
_cell_length_b                   12.7231(10)
_cell_length_c                   20.513(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3624.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.943
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3907
_reflns_number_total             6375
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b07863_si_004.cif
_cod_data_source_block           shj-219
_cod_depositor_comments
'Adding full bibliography for 4124460--4124462.cif.'
_cod_database_code               4124462