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_4114831
_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         'C34 H35 D2 Cu F6 N2 O P2 '
_chemical_formula_sum            'C34 H35 Cu D2 F6 N2 O P2'
_chemical_formula_weight         731.15
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.4220(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3075(3)
_cell_length_b                   14.7516(4)
_cell_length_c                   16.6486(4)
_cell_measurement_reflns_used    23706
_cell_measurement_temperature    158.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3417.85(14)
_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 10.00
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_measured_fraction_theta_max 0.9885
_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  0.053
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31595
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       12222.0000000
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5056
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0310
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.003Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3674
_reflns_number_total             8042
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja026047x_s2_1.cif
_cod_data_source_block           '_[Cu(I)(HPy1Et,Bz)(PPh3)]PF6________________'
_cod_original_cell_volume        3417.9(1)
_cod_original_formula_sum        'C34 H35 D2 Cu F6 N2 O P2 '
_cod_database_code               4114831