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_7001162
_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            'C36 H39.25 N8 O2.13'
_chemical_formula_weight         618.00
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.904(2)
_cell_angle_beta                 78.702(2)
_cell_angle_gamma                89.122(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0789(13)
_cell_length_b                   17.5848(18)
_cell_length_c                   17.6973(18)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.56
_cell_volume                     3299.6(6)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47124
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1313
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         19590
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                14893
_reflns_number_total             19590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b820554j.txt
_cod_data_source_block           zl19
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001162