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_7109839
_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 Mo2 N20 O16 Tb2, 2(C30 H22 N6 Ni), 2(Cl O4), 20(H2 O)'
_chemical_formula_sum            'C112 H136 Cl2 Cu2 Gd0 Mo2 N32 Ni2 O44 Tb2'
_chemical_formula_weight         3459.65
_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   mixed
_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                   23.0051(4)
_cell_length_b                   29.8285(6)
_cell_length_c                   42.2334(8)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.44
_cell_volume                     28980.9(9)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            83991
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.9302
_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    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             13968
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.451
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         12598
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+471.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                9693
_reflns_number_total             12598
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc45037f.txt
_cod_data_source_block           nb3_195_0m
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7109839