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_4335683
_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 Gd2 Mn2 O20'
_chemical_formula_weight         1774.24
_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             2012-11-29T18:04:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.492(5)
_cell_angle_beta                 104.694(5)
_cell_angle_gamma                95.720(5)
_cell_formula_units_Z            1
_cell_length_a                   10.5291(6)
_cell_length_b                   14.5298(8)
_cell_length_c                   14.8549(8)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.78
_cell_volume                     2117.3(2)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13807
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.9
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9555
_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    1.391
_exptl_crystal_description       Plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.7289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                4852
_reflns_number_total             7490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401479d_si_002.cif
_cod_data_source_block           mn2gd2
_cod_database_code               4335683