Synthesis and Magnetic Properties of Four New (Cu-Ni)2 Tetranuclear Complexes of General Formula [Cu(oxpn)Ni(μ-NCS)(H2O)(aa)]2(X)2 (oxpn =N,N'-Bis(3-aminopropyl)oxamide; aa = Bidentate Amine; X = ClO4- or PF6-). Ferro- and Antiferromagnetic Alternation
Joan Ribas; Carmen Diaz; Ramon Costa; Javier Tercero; Xavier Solans; Mercé Font-Bardía; Helen Stoeckli-Evans; Inorganic Chemistry 37 (1998) 233–239; doi:10.1021/ic970899u

data_4322619
_publ_section_title
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 Synthesis and Magnetic Properties of Four New (Cu-Ni)2 Tetranuclear
 Complexes of General Formula [Cu(oxpn)Ni(\m-NCS)(H2O)(aa)]2(X)2 (oxpn
 =N,N'-Bis(3-aminopropyl)oxamide; aa = Bidentate Amine; X = ClO4- or
 PF6-). Ferro- and Antiferromagnetic Alternation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              233
_journal_page_last               239
_journal_paper_doi               10.1021/ic970899u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H32 Cl Cu N7 Ni O7 S'
_chemical_formula_weight         600.23
_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
_cell_angle_alpha                63.25(2)
_cell_angle_beta                 88.62(3)
_cell_angle_gamma                79.06(4)
_cell_formula_units_Z            2
_cell_length_a                   8.407(7)
_cell_length_b                   12.779(4)
_cell_length_c                   14.081(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1323.1(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            7787
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.739
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             622
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0010(14)
_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_all   1.049
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+0.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2603
_refine_ls_wR_factor_obs         0.1820
_reflns_number_observed          4433
_reflns_number_total             7688
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970899u_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+0.9167P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+0.9167P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1323.1(12)
_cod_database_code               4322619