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_4324581
_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         'C67 H86 Cu2 N4 O P2'
_chemical_formula_sum            'C67 H86 Cu2 N4 O P2'
_chemical_formula_weight         1152.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6624(4)
_cell_length_b                   28.0073(9)
_cell_length_c                   17.2399(5)
_cell_measurement_reflns_used    46871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      3.15
_cell_volume                     6288.8(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    '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 .998
_diffrn_measured_fraction_theta_max .998
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON, 1990'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.263
_refine_diff_density_rms         .085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0833
_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^)+(0.0781P)^2^+21.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                8405
_reflns_number_total             11060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101249k_si_001_1.cif
_cod_data_source_block           complex3
_cod_database_code               4324581