Dinuclear Copper Complexes Based on Parallel β-Diiminato Binding Sites and their Reactions with O2: Evidence for a Cu-O-Cu Entity
Peter Haack; Christian Limberg; Kallol Ray; Beatrice Braun; Uwe Kuhlmann; Peter Hildebrandt; Christian Herwig; Inorganic Chemistry 50 (2011) 2133–2142; doi:10.1021/ic101249k

data_4324583
_publ_section_title
;
 Dinuclear Copper Complexes Based on Parallel \b-Diiminato Binding Sites
 and their Reactions with O2: Evidence for a Cu-O-Cu Entity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2133
_journal_page_last               2142
_journal_paper_doi               10.1021/ic101249k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C97 H98 Cu2 N4 O P2, 6(C7 H8)'
_chemical_formula_sum            'C139 H146 Cu2 N4 O P2'
_chemical_formula_weight         2077.62
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.083(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8182(9)
_cell_length_b                   15.6847(9)
_cell_length_c                   27.1407(9)
_cell_measurement_reflns_used    79870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.88
_cell_volume                     5711.5(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON, 1990'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .626
_refine_diff_density_min         -.616
_refine_diff_density_rms         .056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0486P)^2^+2.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                10542
_reflns_number_total             12053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101249k_si_001_3.cif
_cod_data_source_block           complex2
_cod_database_code               4324583