On the importance of ferromagnetic exchange between transition metals in field-free SMMs: examples of ring-shaped hetero-trimetallic [(LnNi2){W(CN)8}]2 compounds
Sebastien Dhers; Jean-Pierre Costes; Philippe Guionneau; Carley Paulsen; Laure Vendier; Jean-Pascal Sutter; Chem.Commun. 51 (2015) 7875–; doi:10.1039/C5cc01743B

data_7117060
_publ_section_title
;
 On the importance of ferromagnetic exchange between transition metals in
 field-free SMMs: examples of ring-shaped hetero-trimetallic
 [(LnNi2){W(CN)8}]2 compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              7875
_journal_paper_doi               10.1039/C5cc01743B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C120 H134 Dy2 N34 Ni4 O20 W2'
_chemical_formula_weight         3300.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                87.814(2)
_cell_angle_beta                 89.178(3)
_cell_angle_gamma                74.215(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7120(10)
_cell_length_b                   20.624(2)
_cell_length_c                   20.852(3)
_cell_measurement_reflns_used    232457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     6910.9(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55836
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_T_max  0.6350
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.105
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         28139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+119.7330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20982
_reflns_number_total             28139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01743b2.cif
_cod_data_source_block           shelx
_cod_database_code               7117060
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.635
_shelx_res_checksum              22648