New Synthetic Route toward Heterometallic 3d-3d' and 3d-4f Single-Molecule Magnets. The First CoII-MnIII Heterometallic Complex
Guilherme P. Guedes; Stéphane Soriano; Luiza A. Mercante; Nivaldo L. Speziali; Miguel A. Novak; Marius Andruh; Maria G. F. Vaz; Inorganic Chemistry 52 (2013) 8309–8311; doi:10.1021/ic401479d

data_4335684
_publ_contact_author_address
;
Universidade Federal Fluminense
Instituto de Quimica
Niteroi - RJ
CEP 24020-150
Brazil
;
_publ_contact_author_email       mariavaz@vm.uff.br
_publ_contact_author_fax         55(21)26292129
_publ_contact_author_name        'Maria G F Vaz'
_publ_contact_author_phone       55(21)26292354
_publ_section_title
;
 New Synthetic Route toward Heterometallic 3d-3d' and 3d-4f
 Single-Molecule Magnets. The First CoII-MnIII Heterometallic Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8309
_journal_page_last               8311
_journal_paper_doi               10.1021/ic401479d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C74 H140 Mn2 O20 Tb2'
_chemical_formula_weight         1777.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-20T12:53:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2013-03-20 # Formatted by publCIF
;
_cell_angle_alpha                103.114(4)
_cell_angle_beta                 105.674(4)
_cell_angle_gamma                95.293(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6115(5)
_cell_length_b                   14.4419(7)
_cell_length_c                   14.9207(7)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      1.78
_cell_volume                     2115.22(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15131
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                5007
_reflns_number_total             7486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401479d_si_003.cif
_cod_data_source_block           mntba
_cod_original_cell_volume        2115.21(17)
_cod_database_code               4335684