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_4114832
_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         'C27 H29 Cu F6 N2 P2 '
_chemical_formula_sum            'C27 H29 Cu F6 N2 P2'
_chemical_formula_weight         621.02
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.512(2)
_cell_length_b                   8.2258(7)
_cell_length_c                   14.925(1)
_cell_measurement_reflns_used    13964
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      1.4
_cell_volume                     2763.8(4)
_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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.061
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22498
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       170.6(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2256
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.000Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                1406
_reflns_number_total             3053
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja026047x_s2_2.cif
_cod_data_source_block           '_[Cu(I)(HPy1Me,Me)(PPh3)]PF6_________'
_cod_original_cell_volume        2763.7(4)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C27 H29 Cu F6 N2 P2 '
_cod_database_code               4114832