Heterotrimetallic 3d-4d-4f decanuclear metal-capped square showing single-molecule magnet behavior.
Long, Jérôme; Chamoreau, Lise-Marie; Marvaud, Valérie; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2188–2190; doi:10.1039/b924644b

data_7025040
_publ_section_title
;
 Heterotrimetallic 3d-4d-4f decanuclear metal-capped square showing
 single-molecule magnet behavior.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2188
_journal_page_last               2190
_journal_paper_doi               10.1039/b924644b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C88 H104 Cu4 Mo2 N24 O32 Tb4, C8 Mo1 N8, 19 (H2 O)'
_chemical_formula_sum            'C96 H142 Cu4 K0 Mo3 N32 O54 Tb4'
_chemical_formula_weight         3786.08
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.093(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.531(3)
_cell_length_b                   14.956(2)
_cell_length_c                   19.283(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3.5
_cell_volume                     6762.2(15)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40106
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14005
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                7582
_reflns_number_total             14005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924644b.txt
_cod_data_source_block           jl1240c1
_cod_original_cell_volume        6762.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025040