Fine-Tuning of Copper(I)-Dioxygen Reactivity by 2-(2-Pyridyl)ethylamine Bidentate Ligands
Masayasu Taki; Shinichi Teramae; Shigenori Nagatomo; Yoshimitsu Tachi; Teizo Kitagawa; Shinobu Itoh; Shunichi Fukuzumi; Journal of the American Chemical Society 124 (2002) 6367–6377; doi:10.1021/ja026047x

data_4114833
_publ_section_title
;
 Fine-Tuning of Copper(I)-Dioxygen Reactivity by 2-(2-Pyridyl)ethylamine
 Bidentate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6367
_journal_page_last               6377
_journal_paper_doi               10.1021/ja026047x
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C20 H30 Cu2 F6 N4 O8 S2 '
_chemical_formula_sum            'C20 H30 Cu2 F6 N4 O8 S2'
_chemical_formula_weight         759.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.515(1)
_cell_length_b                   12.2207(8)
_cell_length_c                   12.041(1)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      1.7
_cell_volume                     1484.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3546
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.422
_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    1.700
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         92.00
_refine_diff_density_min         -45.60
_refine_ls_extinction_coef       -124.4(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2711
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2442
_reflns_number_total             3545
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja026047x_s2_3.cif
_cod_data_source_block
'_[Cu(II)2(HPy1Me,Me)2(mu-OH)2](PF6)2__________________'
_cod_original_formula_sum        'C20 H30 Cu2 F6 N4 O8 S2 '
_cod_database_code               4114833