Redox Switch-Off of the Ferromagnetic Coupling in a Mixed-Spin Tricobalt(II) Triple Mesocate
Marie-Claire Dul; Emilio Pardo; Rodrigue Lescouëzec; Lise-Marie Chamoreau; Françoise Villain; Yves Journaux; Rafael Ruiz-García; Joan Cano; Miguel Julve; Francesc Lloret; Jorge Pasán; Catalina Ruiz-Pérez; Journal of the American Chemical Society 131 (2009) 14614–14615; doi:10.1021/ja9052202

data_4105151
_publ_contact_author_address
;Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_fax         +34922318320
_publ_contact_author_name        'Catalina Ruiz P\'erez'
_publ_contact_author_phone       +34922318236
_publ_section_title
;
 Redox Switch-Off of the Ferromagnetic Coupling in a Mixed-Spin
 Tricobalt(II) Triple Mesocate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14614
_journal_page_last               14615
_journal_paper_doi               10.1021/ja9052202
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C54 H90 Co3 N12 Na12 O57'
_chemical_formula_weight         2271.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.0272(11)
_cell_length_b                   16.0272(11)
_cell_length_c                   59.8917(11)
_cell_measurement_temperature    293(2)
_cell_volume                     13323.3(13)
_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_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            16442
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       cube
_exptl_crystal_F_000             6606
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.786
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1951P)^2^+215.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3119
_refine_ls_wR_factor_ref         0.3565
_reflns_number_gt                1898
_reflns_number_total             2868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9052202_si_002.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4105151