Mononuclear Copper(II)-Superoxo Complexes that Mimic the Structure and Reactivity of the Active Centers of PHM and DβM
Atsushi Kunishita; Minoru Kubo; Hideki Sugimoto; Takashi Ogura; Kazunobu Sato; Takeji Takui; Shinobu Itoh; Journal of the American Chemical Society 131 (2009) 2788–2789; doi:10.1021/ja809464e

data_4103988
_publ_section_title
;
 Mononuclear Copper(II)-Superoxo Complexes that Mimic the Structure and
 Reactivity of the Active Centers of PHM and D\bM
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2788
_journal_page_last               2789
_journal_paper_doi               10.1021/ja809464e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C21 H28 Cl Cu F6 N4 O2 P '
_chemical_formula_sum            'C21 H28 Cl Cu F6 N4 O2 P'
_chemical_formula_weight         612.44
_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'
_cell_angle_alpha                84.78(3)
_cell_angle_beta                 71.72(3)
_cell_angle_gamma                78.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.235(8)
_cell_length_b                   11.661(12)
_cell_length_c                   12.165(9)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1217.9(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11623
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             626.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         -0.09
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3811
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 0.2000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                1322
_reflns_number_total             5372
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja809464e_si_001_4.cif
_cod_data_source_block           '_2NO2-Cl'
_cod_original_cell_volume        1217.9(18)
_cod_original_formula_sum        'C21 H28 Cl Cu F6 N4 O2 P '
_cod_database_code               4103988