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_4101549
_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 Cl Mo N16 Ni2 O10'
_chemical_formula_sum            'C38 H48 Cl Mo N16 Ni2 O10'
_chemical_formula_weight         1137.73
_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                90.000(5)
_cell_angle_beta                 95.485(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.656(5)
_cell_length_b                   12.320(5)
_cell_length_c                   39.125(5)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.5
_cell_volume                     5113(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            33620
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.7724
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SCALEPACK
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10397
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                6241
_reflns_number_total             10397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061911xsi20060321_052350.cif
_cod_data_source_block           nilmo
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4101549