Interligand Interactions Controlling the μ-N7,N9-Metal Bonding of Adenine (AdeH) to the N-Benzyliminodiacetato(2-) Copper(II) Chelate and Promoting the N9 versus N3 Tautomeric Proton Transfer: Molecular and Crystal Structure of [Cu2(NBzIDA)2(H2O)2(μ-N7,N9-Ade(N3)H)].3H2O
Perla X. Rojas-González; Alfonso Castiñeiras; Josefa M. González-Pérez; Duane Choquesillo-Lazarte; Juan Niclós-Gutiérrez; Inorganic Chemistry 41 (2002) 6190–6192; doi:10.1021/ic025881k

data_4318953
_publ_section_title
;
 Interligand Interactions Controlling the \m-N7,N9-Metal Bonding of
 Adenine (AdeH) to the N-Benzyliminodiacetato(2-) Copper(II) Chelate and
 Promoting the N9 versus N3 Tautomeric Proton Transfer: Molecular and
 Crystal Structure of [Cu2(NBzIDA)2(H2O)2(\m-N7,N9-Ade(N3)H)].3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6190
_journal_page_last               6192
_journal_paper_doi               10.1021/ic025881k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C27 H37 Cu2 N7 O13'
_chemical_formula_weight         794.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.167(4)
_cell_angle_beta                 70.187(4)
_cell_angle_gamma                89.228(4)
_cell_formula_units_Z            2
_cell_length_a                   10.490(2)
_cell_length_b                   11.873(3)
_cell_length_c                   14.600(3)
_cell_measurement_reflns_used    704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.93
_cell_volume                     1697.9(6)
_computing_cell_refinement       'SMART-Software (Bruker, 1997)'
_computing_data_collection       'SMART-Software (Bruker, 1997)'
_computing_data_reduction        'SAINT-Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD-1000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6768
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+7.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                3676
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025881k_s3.cif
_cod_data_source_block           02jn05
_cod_database_code               4318953