Photolytic Zirconium Benzyl Bond Cleavage and Subsequent Aryl C−F Activation in Zirconium Complexes of Fluorinated Aryl Diamides
O'Connor, Paul E.; Berg, David J.; Barclay, Tosha; Organometallics 21 (2002) 3947–; doi:10.1021/om0204181

data_4077012
_publ_section_title
;
 Photolytic Zirconium Benzyl Bond Cleavage and Subsequent Aryl C&#x2212;F
 Activation in Zirconium Complexes of Fluorinated Aryl Diamides
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3947
_journal_paper_doi               10.1021/om0204181
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C20 H18 F10 N2 O2 Zr'
_chemical_formula_weight         599.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                83.147(4)
_cell_angle_beta                 74.269(4)
_cell_angle_gamma                82.043(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8830(18)
_cell_length_b                   10.415(2)
_cell_length_c                   13.156(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1156.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6268
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.576
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2876
_reflns_number_total             4065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0204181.cif
_cod_data_source_block           dbzrt2a
_cod_database_code               4077012