Tuning Copper-Dioxygen Reactivity and Exogenous Substrate Oxidations via Alterations in Ligand Electronics
Christiana Xin Zhang; Hong-Chang Liang; Eun-il Kim; Jason Shearer; Matthew E. Helton; Eunsuk Kim; Susan Kaderli; Christopher D. Incarvito; Andreas D. Zuberbühler; Arnold L. Rheingold; Kenneth D. Karlin; Journal of the American Chemical Society 125 (2003) 634–635; doi:10.1021/ja028779v

data_4113394
_publ_section_title
;
 Tuning Copper-Dioxygen Reactivity and Exogenous Substrate Oxidations via
 Alterations in Ligand Electronics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              634
_journal_page_last               635
_journal_paper_doi               10.1021/ja028779v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C43 H29 B Cu F20 N5'
_chemical_formula_weight         1070.06
_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                112.7330(10)
_cell_angle_beta                 109.7190(10)
_cell_angle_gamma                101.0410(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4161(2)
_cell_length_b                   14.4522(2)
_cell_length_c                   14.4784(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2094.91(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21381
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   'empirical from SADABS'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6645
_reflns_number_total             9854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028779v-2_s2.cif
_cod_data_source_block           kdk41
_cod_original_cell_volume        2094.90(5)
_cod_database_code               4113394