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_7117061
_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 N34 Ni4 O20 Tb2 W2'
_chemical_formula_weight         3292.98
_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                87.881(5)
_cell_angle_beta                 89.214(5)
_cell_angle_gamma                74.309(5)
_cell_formula_units_Z            2
_cell_length_a                   16.7341(8)
_cell_length_b                   20.6199(8)
_cell_length_c                   20.8979(8)
_cell_measurement_reflns_used    117542
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     6937.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51437
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.417
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.6406
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.561
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         28124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+179.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20696
_reflns_number_total             28124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01743b2.cif
_cod_data_source_block           shelx_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7117061
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.641
_shelx_res_checksum              37176