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_4308825
_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
'2(C24 H33 N6 O6, -1), 2(Cu, 2+), 2(Cl O4, -1), 3(H2 O)'
_chemical_formula_sum            'C48 H72 Cl2 Cu2 N12 O23'
_chemical_formula_weight         1383.16
_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   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.810(2)
_cell_angle_beta                 79.557(2)
_cell_angle_gamma                88.682(2)
_cell_formula_units_Z            2
_cell_length_a                   9.127(1)
_cell_length_b                   13.840(1)
_cell_length_c                   24.104(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2976.9(5)
_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 0.876
_diffrn_measured_fraction_theta_max 0.876
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13284
_diffrn_reflns_theta_full        57.12
_diffrn_reflns_theta_max         57.12
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedon
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+5.1583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                6456
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484607si20041103_014504_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4308825