A new versatile class of hetero-tetra-metallic assemblies: highlighting single-molecule magnet behaviour
Nathalie Bridonneau; Lise-Marie Chamoreau; Philippe P. Laine; Wolfgang Wernsdorfer; Valerie Marvaud; Chem.Commun. 49 (2013) 9476–; doi:10.1039/c3cc45037f

data_7109840
_publ_section_title
;
 A new versatile class of hetero-tetra-metallic assemblies: highlighting
 single-molecule magnet behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              9476
_journal_paper_doi               10.1039/c3cc45037f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C52 H52 Cu2 N20 O16 Tb2 W2, 2(C30 H22 N6 Ni), 2(Cl O4), 20 (H2 O)'
_chemical_formula_sum            'C112 H136 Cl2 Cu2 N32 Ni2 O44 Tb2 W2'
_chemical_formula_weight         3635.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.0007(7)
_cell_length_b                   29.7883(9)
_cell_length_c                   42.1077(12)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.66
_cell_volume                     28850.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            85990
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         12546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+381.0761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                8871
_reflns_number_total             12546
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc45037f.txt
_cod_data_source_block           nb4_11_0m
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7109840