Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with Its Distal Oxygen
Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Yasuhiro Funahashi; Tomohiro Ozawa; Koichiro Jitsukawa; Hideki Masuda; Inorganic Chemistry 42 (2003) 6968–6970; doi:10.1021/ic035080x

data_4312456
_publ_contact_author_address
;
       Department of Applied Chemistry
       Graduate School of Engineering
       Nagoya Institute of Technology
       Gokiso-cho, Showa-ku, Nagoya 466 - 8555
       Japan
;
_publ_contact_author_email       ' masuda@ach.nitech.ac.jp '
_publ_contact_author_fax         ' +81-52-735-5209 '
_publ_contact_author_name        ' Hideki Masuda '
_publ_contact_author_phone       ' +81-52-735-5228 '
_publ_section_title
;
 Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with
 Its Distal Oxygen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6968
_journal_page_last               6970
_journal_paper_doi               10.1021/ic035080x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C55 H78 Cl4 Cu3 N12 O19'
_chemical_formula_weight         1543.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Sep 12 04:26:20 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.2597(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.251(1)
_cell_length_b                   25.035(3)
_cell_length_c                   20.5707(5)
_cell_measurement_reflns_used    12068
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6805.2(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9930
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54936
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     924
_refine_ls_number_reflns         7823
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                7823
_reflns_number_total             15503
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic035080xsi20030912_040140.cif
_cod_data_source_block           CuL2
_cod_original_cell_volume        6805(1)
_cod_original_formula_sum        'C55 H78 Cl4 Cu3 N12 O19 '
_cod_database_code               4312456