"Switching On" the Properties of Single-Molecule Magnetism in Triangular Manganese(III) Complexes
Theocharis C. Stamatatos; Dolos Foguet-Albiol; Sheng-Chiang Lee; Constantinos C. Stoumpos; Catherine P. Raptopoulou; Aris Terzis; Wolfgang Wernsdorfer; Stephen O. Hill; Spyros P. Perlepes; George Christou; Journal of the American Chemical Society 129 (2007) 9484–9499; doi:10.1021/ja072194p

data_4109731
_publ_section_title
;
 "Switching On" the Properties of Single-Molecule Magnetism in Triangular
 Manganese(III) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9484
_journal_page_last               9499
_journal_paper_doi               10.1021/ja072194p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C42 H36 Cl Mn3 N6 O14'
_chemical_formula_weight         1049.04
_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                90.00
_cell_angle_beta                 107.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.700(9)
_cell_length_b                   10.746(5)
_cell_length_c                   28.614(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     5776(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7826
_diffrn_reflns_theta_full        56.53
_diffrn_reflns_theta_max         56.53
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.172
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       parall
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7647
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                5504
_reflns_number_total             7647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072194psi20070328_100735.cif
_cod_data_source_block           pecs215c
_cod_database_code               4109731