Pi-pi stacking assisted binding of aromatic amino acids by copper(II)-aromatic diimine complexes. Effects of ring substituents on ternary complex stability.
Yajima, Tatsuo; Takamido, Reiko; Shimazaki, Yuichi; Odani, Akira; Nakabayashi, Yasuo; Yamauchi, Osamu; Dalton transactions (Cambridge, England : 2003)  (2007) 299–307; doi:10.1039/b612394e

data_7004882
_publ_section_title
;
 Pi-pi stacking assisted binding of aromatic amino acids by
 copper(II)-aromatic diimine complexes. Effects of ring substituents on
 ternary complex stability.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              299
_journal_page_last               307
_journal_paper_doi               10.1039/b612394e
_journal_year                    2007
_chemical_formula_moiety         '[Cu((CONH2)2bpy)(phe)]ClO4.H2O(2)'
_chemical_formula_sum            'C21 H22 Cl Cu N5 O9'
_chemical_formula_weight         587.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.766(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.9415(8)
_cell_length_b                   11.9758(7)
_cell_length_c                   10.0268(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      39.5
_cell_measurement_theta_min      35.5
_cell_volume                     1189.64(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1985
_diffrn_reflns_theta_full        60.04
_diffrn_reflns_theta_max         60.04
_diffrn_standards_decay_%        -1.48
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             602.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     354
_refine_ls_number_reflns         1985
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0031Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1883
_reflns_number_total             1866
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b612394e.txt
_cod_data_source_block           '_[Cu((CONH2)2bpy)(phe)]ClO4.H2O(2)'
_cod_original_formula_sum        'C21 H22 Cl Cu N5 O9 '
_cod_database_code               7004882