Stabilizing the Elusive ortho-Quinone/Copper(I) Oxidation State Combination through π/π Interaction in an Isolated Complex
Sayak Roy; Biprajit Sarkar; Denis Bubrin; Mark Niemeyer; Stanislav Záliš; Goutam Kumar Lahiri; Wolfgang Kaim; Journal of the American Chemical Society 130 (2008) 15230–15231; doi:10.1021/ja804429v

data_4108663
_publ_section_title
;
 Stabilizing the Elusive ortho-Quinone/Copper(I) Oxidation State
 Combination through \p/\p Interaction in an Isolated Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15230
_journal_page_last               15231
_journal_paper_doi               10.1021/ja804429v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C49 H38 B Cl2 Cu F4 Fe O2 P2'
_chemical_formula_weight         997.83
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.268(3)
_cell_length_b                   27.661(6)
_cell_length_c                   14.155(3)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.1
_cell_volume                     4795.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P4'
_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  0.1114
_diffrn_reflns_av_sigmaI/netI    0.2700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9826
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9381
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                2757
_reflns_number_total             9381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804429v_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        4795.7(18)
_cod_database_code               4108663