From Pyrazolate-Based Binuclear Copper(I) Complexes to Octanuclear σ-Mesityl-Bridged μ4-Oxo-Cuprocuprates: Controlled Dioxygen Splitting by Organocopper Scaffolds
Stollenz, Michael; Gehring, Henrike; Konstanzer, Vera; Fischer, Stefan; Dechert, Sebastian; Grosse, Christian; Meyer, Franc; Organometallics 30 (2011) 3708–; doi:10.1021/om100836j

data_4063680
_publ_section_title
;
 From Pyrazolate-Based Binuclear Copper(I) Complexes to Octanuclear
 \s-Mesityl-Bridged \m4-Oxo-Cuprocuprates: Controlled Dioxygen Splitting
 by Organocopper Scaffolds
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3708
_journal_paper_doi               10.1021/om100836j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C35 H57 N6 P2 Cu2, B F4'
_chemical_formula_sum            'C35 H57 B Cu2 F4 N6 P2'
_chemical_formula_weight         837.71
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.60(3)
_cell_angle_beta                 97.93(3)
_cell_angle_gamma                92.49(3)
_cell_formula_units_Z            4
_cell_length_a                   11.157(2)
_cell_length_b                   11.544(2)
_cell_length_c                   31.350(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.646
_cell_measurement_theta_min      2.848
_cell_volume                     3993.0(13)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.40A, Bruker 2008)'
_computing_data_collection       'Proteum2 (v 2.2-RC7, Bruker 2006)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.40A, Bruker 2008)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32969
_diffrn_reflns_theta_full        64.79
_diffrn_reflns_theta_max         64.79
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker AXS'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.6347
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.1654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                10996
_reflns_number_total             11796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100836j_si_003.cif
_cod_data_source_block           1-stg103
_cod_original_cell_volume        3993.0(14)
_cod_database_code               4063680