H2O2-Reactivity of Copper(II) Complexes Supported by Tris[(pyridin-2-yl)methyl]amine Ligands with 6-Phenyl Substituents
Atsushi Kunishita; Minoru Kubo; Hirohito Ishimaru; Takashi Ogura; Hideki Sugimoto; Shinobu Itoh; Inorganic Chemistry 47 (2008) 12032–12039; doi:10.1021/ic801568g

data_4306752
_publ_section_title
;
H2O2-Reactivity of Copper(II) Complexes Supported by
Tris[(pyridin-2-yl)methyl]amine Ligands with 6-Phenyl Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12032
_journal_page_last               12039
_journal_paper_doi               10.1021/ic801568g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C31 H26 Cu F3 N4 O4 S '
_chemical_formula_sum            'C31 H26 Cu F3 N4 O4 S'
_chemical_formula_weight         671.17
_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                106.76(2)
_cell_angle_beta                 107.09(2)
_cell_angle_gamma                112.149(20)
_cell_formula_units_Z            2
_cell_length_a                   11.700(8)
_cell_length_b                   12.320(9)
_cell_length_c                   12.710(10)
_cell_measurement_reflns_used    7705
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1447.7(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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14207
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4252
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 0.6500\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                2068
_reflns_number_total             6477
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic801568g_si_002_3.cif
_cod_data_source_block           '_4'
_cod_original_cell_volume        1447.9(19)
_cod_original_formula_sum        'C31 H26 Cu F3 N4 O4 S '
_cod_database_code               4306752