Coordination Behavior toward Copper(II) and Zinc(II) Ions of Three Ligands Joining 3-Hydroxy-2-pyridinone and Polyaza Fragments
Gianluca Ambrosi; Mauro Formica; Vieri Fusi; Luca Giorgi; Annalisa Guerri; Simone Lucarini; Mauro Micheloni; Paola Paoli; Patrizia Rossi; Giovanni Zappia; Inorganic Chemistry 44 (2005) 3249–3260; doi:10.1021/ic0484607

data_4308826
_publ_contact_author_address
;Institute of Chemical Sciences
P.zza Rinascimento 6
Urbino 61029
University of Urbino
ITALY
;
_publ_contact_author_email       vieri@chim.uniurb.it
_publ_contact_author_fax         +390722350032
_publ_contact_author_name        'Vieri Fusi'
_publ_contact_author_phone       +390722378347
_publ_section_title
;
Coordination Behavior toward Copper(II) and Zinc(II) Ions of Three Ligands
Joining 3-Hydroxy-2-pyridinone and Polyaza Fragments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3249
_journal_page_last               3260
_journal_paper_doi               10.1021/ic0484607
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'(C21 H28 N5 O6, -1), (Cu, +2), (Cl O4, -1), 0.5(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C21.5 H36 Cl Cu N5 O13.5'
_chemical_formula_weight         679.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.339(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.039(1)
_cell_length_b                   23.253(3)
_cell_length_c                   14.279(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2982.9(7)
_computing_cell_refinement       'SMART, Siemens (1995)'
_computing_data_collection       'SMART, Siemens (1995)'
_computing_data_reduction        'SAINT, Siemens (1995)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST-97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'three circles SMART CCD'
_diffrn_measurement_method       'intensity from \w scans'
_diffrn_radiation_monochromator  'Goebel mirrors'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13480
_diffrn_reflns_theta_full        57.06
_diffrn_reflns_theta_max         57.06
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+4.6123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                3433
_reflns_number_total             3905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484607si20041103_014504_2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21.50 H36 Cl Cu N5 O13.50'
_cod_database_code               4308826