Mononuclear copper(II)–hydroperoxo complex derived from reaction of copper(I) complex with dioxygen as a model of DβM and PHM
Tatsuya Fujii; Syuhei Yamaguchi; Yasuhiro Funahashi; Tomohiro Ozawa; Takehiko Tosha; Teizo Kitagawa; Hideki Masuda; Chemical Communications  (2006) –; doi:10.1039/b609673e

data_7101503
_publ_section_title
;
Mononuclear copper(II)--hydroperoxo complex derived from reaction of
copper(I) complex with dioxygen as a model of D\bM and PHM
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b609673e
_journal_year                    2006
_chemical_formula_moiety         'C29 H36 Cl Cu N6 O6.50 '
_chemical_formula_sum            'C29 H36 Cl Cu N6 O6.5'
_chemical_formula_weight         671.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                112.72(13)
_cell_angle_beta                 91.375(9)
_cell_angle_gamma                98.20(4)
_cell_formula_units_Z            2
_cell_length_a                   9.973(5)
_cell_length_b                   12.38(3)
_cell_length_c                   14.08(3)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1581(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12632
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5318
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0049Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                5268
_reflns_number_total             6943
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b609673e.txt
_cod_original_formula_sum        'C29 H36 Cl Cu N6 O6.50 '
_cod_database_code               7101503