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_4068499
_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
'C71 H77 N2 O4 Zn2, C18 H B F15 O, C5 H12, 2(C7 H8)'
_chemical_formula_sum            'C108 H106 B F15 N2 O5 Zn2'
_chemical_formula_weight         1938.50
_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                116.4256(12)
_cell_angle_beta                 90.0934(8)
_cell_angle_gamma                90.4044(17)
_cell_formula_units_Z            4
_cell_length_a                   19.7927(4)
_cell_length_b                   23.0224(4)
_cell_length_c                   23.2288(5)
_cell_measurement_reflns_used    19703
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     9478.5(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius, B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2431
_refine_ls_number_reflns         32478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+67.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                21766
_reflns_number_total             32478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800904y_si_002.cif
_cod_data_source_block           ar33
_cod_original_cell_volume        9478.4(3)
_cod_database_code               4068499