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_7117059
_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_compound_source        'synthesis as described'
_chemical_formula_moiety
'C96 H96 Co2 N18 Ni4 O20 Tb2, 2(C3 H6 O), 2(O)'
_chemical_formula_sum            'C102 H108 Co2 N18 Ni4 O24 Tb2'
_chemical_formula_weight         2640.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-23T13:46:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8968(7)
_cell_length_b                   22.2820(7)
_cell_length_c                   19.3332(8)
_cell_measurement_reflns_used    15275
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.9745
_cell_measurement_theta_min      3.3602
_cell_measurement_wavelength     0.71073
_cell_volume                     6970.8(5)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0424574
_diffrn_orient_matrix_UB_12      -0.0080366
_diffrn_orient_matrix_UB_13      -0.0103316
_diffrn_orient_matrix_UB_21      0.0109359
_diffrn_orient_matrix_UB_22      -0.0301074
_diffrn_orient_matrix_UB_23      0.0103405
_diffrn_orient_matrix_UB_31      -0.0018644
_diffrn_orient_matrix_UB_32      0.0064654
_diffrn_orient_matrix_UB_33      0.0354028
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54665
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         11.322
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                7230
_reflns_number_total             13197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01743b2.cif
_cod_data_source_block           Cmpd_2
_cod_database_code               7117059