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_4103989
_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         'C24 H32 Cl Cu F6 N4 O4 P '
_chemical_formula_sum            'C24 H32 Cl Cu F6 N4 O4 P'
_chemical_formula_weight         684.50
_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                84.88(3)
_cell_angle_beta                 73.51(3)
_cell_angle_gamma                71.53(3)
_cell_formula_units_Z            2
_cell_length_a                   10.327(9)
_cell_length_b                   10.895(11)
_cell_length_c                   12.985(11)
_cell_measurement_reflns_used    8092
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1329(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.080
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12982
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4012
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 0.4000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                2306
_reflns_number_total             5977
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja809464e_si_001_5.cif
_cod_data_source_block           '_2NO2-OAc'
_cod_original_formula_sum        'C24 H32 Cl Cu F6 N4 O4 P '
_cod_database_code               4103989