Synthesis, Structure, and Reactivity of a Terminal Organozinc Fluoride Compound: Hydrogen Bonding, Halogen Bonding, and Donor-Acceptor Interactions
Wesley Sattler; Serge Ruccolo; Gerard Parkin; Journal of the American Chemical Society 135 (2013) 18714–18717; doi:10.1021/ja408733f

data_4121312
_publ_section_title
;
 Synthesis, Structure, and Reactivity of a Terminal Organozinc Fluoride
 Compound: Hydrogen Bonding, Halogen Bonding, and Donor-Acceptor
 Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18714
_journal_page_last               18717
_journal_paper_doi               10.1021/ja408733f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C37 H15 B F16 N3 S3 Zn'
_chemical_formula_weight         977.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.735(2)
_cell_length_b                   13.735(2)
_cell_length_c                   11.4476(17)
_cell_measurement_reflns_used    7101
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.47
_cell_volume                     1870.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29416
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+2.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2039
_reflns_number_total             3856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408733f_si_004.cif
_cod_data_source_block           bfs10
_cod_original_cell_volume        1870.2(5)
_cod_database_code               4121312