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_4322618
_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            'C15 H34 Cl Cu N7 Ni O7 S'
_chemical_formula_weight         614.25
_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                94.630(14)
_cell_angle_beta                 98.485(8)
_cell_angle_gamma                107.963(13)
_cell_formula_units_Z            2
_cell_length_a                   8.7586(7)
_cell_length_b                   12.580(4)
_cell_length_c                   12.6318(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1297.6(5)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7538
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.775
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             638
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0000(13)
_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   0.689
_refine_ls_goodness_of_fit_obs   0.583
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.806
_refine_ls_restrained_S_obs      0.664
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         -0.962
_refine_ls_shift/esd_mean        0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1752
_refine_ls_wR_factor_obs         0.1107
_reflns_number_observed          5139
_reflns_number_total             7538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970899u_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+0.0000P] 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^)+(0.1705P)^2^+0.0000P] 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        1297.6(4)
_cod_database_code               4322618