Reactions of Copper(II)-H2O2 Adducts Supported by Tridentate Bis(2-pyridylmethyl)amine Ligands: Sensitivity to Solvent and Variations in Ligand Substitution
Atsushi Kunishita; Joseph D. Scanlon; Hirohito Ishimaru; Kaoru Honda; Takashi Ogura; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh; Inorganic Chemistry 47 (2008) 8222–8232; doi:10.1021/ic800845h

data_4305925
_publ_section_title
;
Reactions of Copper(II)-H2O2 Adducts Supported by Tridentate
Bis(2-pyridylmethyl)amine Ligands: Sensitivity to Solvent and Variations in
Ligand Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8222
_journal_page_last               8232
_journal_paper_doi               10.1021/ic800845h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C23 H25 Cl2 Cu N5 O8 '
_chemical_formula_sum            'C23 H25 Cl2 Cu N5 O8'
_chemical_formula_weight         633.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.50(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   25.19(3)
_cell_length_b                   10.717(11)
_cell_length_c                   21.45(2)
_cell_measurement_reflns_used    17477
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     5711(10)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.044
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26036
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4021
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3068
_reflns_number_total             6308
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800845h_si_004.cif
_cod_data_source_block           '_1H'
_cod_original_cell_volume        5709(11)
_cod_original_formula_sum        'C23 H25 Cl2 Cu N5 O8 '
_cod_database_code               4305925