Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties
Carole Baffert; Maylis Orio; Dimitrios A. Pantazis; Carole Duboc; Allan G. Blackman; Geneviève Blondin; Frank Neese; Alain Deronzier; Marie-Noëlle Collomb; Inorganic Chemistry 48 (2009) 10281–10288; doi:10.1021/ic901409y

data_4303492
_publ_section_title
;
Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core:
Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10281
_journal_page_last               10288
_journal_paper_doi               10.1021/ic901409y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C45 H35 Mn3 N9 O28.54 S4'
_chemical_formula_weight         1451.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 92.045(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.251(5)
_cell_length_b                   15.245(5)
_cell_length_c                   24.672(5)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.53
_cell_volume                     5357(3)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45791
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.735891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             2941
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0852
_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^)+(0.0647P)^2^+44.7658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                6696
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901409y_si_001.cif
_cod_data_source_block           agbmn
_cod_database_code               4303492