A Cu(II)-Mediated C-H Oxygenation of Sterically Hindered Tripyridine Ligands To Form Triangular Cu(II)3 Complexes
Masahito Kodera; Yoshimitsu Tachi; Toshio Kita; Hiromu Kobushi; Yoshinori Sumi; Koji Kano; Motoo Shiro; Masayuki Koikawa; Tadashi Tokii; Masaaki Ohba; Hisashi Okawa; Inorganic Chemistry 39 (2000) 226–234; doi:10.1021/ic990331g

data_4300016
_publ_section_title
;
A Cu(II)-Mediated C-H Oxygenation of Sterically Hindered Tripyridine
Ligands To Form Triangular Cu(II)3 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              226
_journal_page_last               234
_journal_paper_doi               10.1021/ic990331g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C19 H19 Br2 Cu N3 '
_chemical_formula_sum            'C19 H19 Br2 Cu N3'
_chemical_formula_weight         512.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Mar 20 17:17:55 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.83(3)
_cell_angle_beta                 107.65(3)
_cell_angle_gamma                96.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.515(3)
_cell_length_b                   14.598(5)
_cell_length_c                   8.252(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.7
_cell_volume                     962.5(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01365
_diffrn_orient_matrix_UB_12      0.04312
_diffrn_orient_matrix_UB_13      0.10577
_diffrn_orient_matrix_UB_21      -0.05003
_diffrn_orient_matrix_UB_22      0.04724
_diffrn_orient_matrix_UB_23      -0.07246
_diffrn_orient_matrix_UB_31      -0.11342
_diffrn_orient_matrix_UB_32      -0.02737
_diffrn_orient_matrix_UB_33      0.00005
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_sigmaI/netI    0.167
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7839
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        -1.23
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.305
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             506.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0410
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                0
_reflns_number_total             4280
_reflns_observed_criterion       >2.0sigma(I)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C19 H19 Br2 Cu N3 '
_cod_database_code               4300016