Synthesis, structures, and magnetic properties of tetranuclear CuII-LnIII complexes.
Costes, Jean-Pierre; Auchel, Magali; Dahan, Françoise; Peyrou, Viviane; Shova, Sergiu; Wernsdorfer, Wolfgang; Inorganic chemistry 45 (2006) 1924–1934; doi:10.1021/ic050587o

data_4340247
_publ_section_title
;
 Synthesis, structures, and magnetic properties of tetranuclear CuII-LnIII
 complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1924
_journal_page_last               1934
_journal_paper_doi               10.1021/ic050587o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C21 H25 Cu N4 O12 Tb'
_chemical_formula_sum            'C21 H25 Cu N4 O12 Tb'
_chemical_formula_weight         747.91
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.475(5)
_cell_length_b                   12.934(3)
_cell_length_c                   15.023(3)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      48.2
_cell_measurement_theta_min      3.5
_cell_volume                     4949.1(18)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  STOE-IPDS
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15730
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R.H. blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+383.3293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                3213
_reflns_number_total             3826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050587osi20050415_122207.cif
_cod_data_source_block           '[L4CuTb(NO3)2]2(CH3OH)2_(13)'
_cod_original_cell_volume        4949.0(17)
_cod_database_code               4340247