Ni(II), Cu(II), and Zn(II) Dinuclear Metal Complexes with an Aza-Phenolic Ligand: Crystal Structures, Magnetic Properties, and Solution Studies
Elisabetta Berti; Andrea Caneschi; Carole Daiguebonne; Paolo Dapporto; Mauro Formica; Vieri Fusi; Luca Giorgi; Annalisa Guerri; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi; Inorganic Chemistry 42 (2003) 348–357; doi:10.1021/ic0204070

data_4312919
_publ_contact_author             'Fusi Vieri'
_publ_contact_author_address
;
   Institute of Chemical Science
   University of Urbino
   P.zza Rinascimento, 6
   61029 Urbino, ITALY
;
_publ_contact_author_email       vieri@chim.uniurb.it
_publ_section_title
;
 Ni(II), Cu(II), and Zn(II) Dinuclear Metal Complexes with an Aza-Phenolic
 Ligand: Crystal Structures, Magnetic Properties, and Solution Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              348
_journal_page_last               357
_journal_paper_doi               10.1021/ic0204070
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '(Cu 2+)2, (C11 H18 N3 O 1-)2, (Cl O4 1-)2'
_chemical_formula_sum            'C22 H36 Cl2 Cu2 N6 O10'
_chemical_formula_weight         742.54
_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                88.13(17)
_cell_angle_beta                 84.86(16)
_cell_angle_gamma                88.96(11)
_cell_formula_units_Z            2
_cell_length_a                   8.992(15)
_cell_length_b                   9.615(8)
_cell_length_c                   16.65(4)
_cell_measurement_reflns_used    29129
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      3.09
_cell_volume                     1433(4)
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvaldCCD (Nonius, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29129
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.736
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.509
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       0.0000(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         29129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1214
_refine_ls_shift/su_max          0.843
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3838
_reflns_number_gt                16104
_reflns_number_total             29129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204070_3.cif
_cod_data_source_block           2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4312919