Stepwise Boron-to-Zinc C6F5Group Transfer in a Zn−Calixarene System
Kotzen, Natalie; Goldberg, Israel; Vigalok, Arkadi; Organometallics 28 (2009) 929–; doi:10.1021/om800904y

data_4068498
_publ_section_title
;
 Stepwise Boron-to-Zinc C6F5Group Transfer in a Zn&#x2212;Calixarene
 System
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              929
_journal_paper_doi               10.1021/om800904y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C69 H77 N2 O4 Zn2, C19 H3 B F15, 2.5(C6 H6)'
_chemical_formula_sum            'C103 H95 B F15 N2 O4 Zn2'
_chemical_formula_weight         1851.36
_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-97
_cell_angle_alpha                91.4034(17)
_cell_angle_beta                 89.8809(17)
_cell_angle_gamma                110.2429(19)
_cell_formula_units_Z            2
_cell_length_a                   12.2910(5)
_cell_length_b                   17.5055(7)
_cell_length_c                   22.3560(8)
_cell_measurement_reflns_used    17099
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.23
_cell_volume                     4511.6(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. \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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54809
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         18461
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0784P)^2^+8.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                12777
_reflns_number_total             18461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800904y_si_001.cif
_cod_data_source_block           ar35
_cod_database_code               4068498