Selective, catalytic aerobic oxidation of alcohols using CuBr2 and bifunctional triazine-based ligands containing both a bipyridine and a TEMPO group
Lu, Zhengliang; Ladrak, Tim; Roubeau, Olivier; van der Toorn, John; Teat, Simon J.; Massera, Chiara; Gamez, Patrick; Reedijk, Jan; Dalton Transactions  (2009) 3559–3570; doi:10.1039/b820554j

data_7001161
_publ_section_title
;
 Selective, catalytic aerobic oxidation of alcohols using CuBr2 and
 bifunctional triazine-based ligands containing both a bipyridine and a
 TEMPO group
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3559
_journal_page_last               3570
_journal_paper_doi               10.1039/b820554j
_journal_year                    2009
_chemical_formula_sum            'C37 H41 N8 O2'
_chemical_formula_weight         629.78
_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                97.708(2)
_cell_angle_beta                 108.723(2)
_cell_angle_gamma                110.203(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8803(15)
_cell_length_b                   11.5566(15)
_cell_length_c                   15.819(2)
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      1.95
_cell_volume                     1699.4(4)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21470
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000000
_exptl_absorpt_correction_T_min  0.868190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3573
_reflns_number_total             8568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820554j.txt
_cod_data_source_block           zl10
_cod_original_cell_volume        1699.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001161