Evidence for increased exchange interactions with 5d compared to 4d metal ions. Experimental and theoretical insights into the ferromagnetic interactions of a series of trinuclear [{M(CN)8}3-/NiII] compounds (M = MoV or WV).
Visinescu, Diana; Desplanches, Cédric; Imaz, Inhar; Bahers, Vincent; Pradhan, Rabindranath; Villamena, Frederick A; Guionneau, Philippe; Sutter, Jean-Pascal; Journal of the American Chemical Society 128 (2006) 10202–10212; doi:10.1021/ja061911x

data_4101550
_publ_section_title
;
 Evidence for increased exchange interactions with 5d compared to 4d
 metal ions. Experimental and theoretical insights into the
 ferromagnetic interactions of a series of trinuclear [{M(CN)8}3-/NiII]
 compounds (M = MoV or WV).
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10202
_journal_page_last               10212
_journal_paper_doi               10.1021/ja061911x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C38 H48 N16 Ni2 O2 W, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C38 H54 Cl N16 Ni2 O9 W'
_chemical_formula_weight         1215.69
_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                 95.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.668(1)
_cell_length_b                   12.301(1)
_cell_length_c                   39.293(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     5132.2(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-3 ( Farrugia, 1997) and Diamond 2.1e'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         23.11
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.307
_refine_diff_density_min         -4.069
_refine_diff_density_rms         0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.633
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1552P)^2^+3.2875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                7280
_reflns_number_total             8580
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja061911xsi20060321_052432.cif
_cod_data_source_block           nil2w
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4101550