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_4121310
_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            'C19 H17 F N3 O S3 Zn'
_chemical_formula_weight         483.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2716(11)
_cell_length_b                   31.714(2)
_cell_length_c                   8.8844(7)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      2.38
_cell_volume                     4021.2(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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            66823
_diffrn_reflns_theta_full        32.80
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.4490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                6035
_reflns_number_total             7314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408733f_si_002.cif
_cod_data_source_block           znfs10
_cod_original_cell_volume        4021.1(5)
_cod_database_code               4121310