Hysteresis in the ground and excited spin state up to 10 T of a [MnIII6MnIII]3+ triplesalen single-molecule magnet
Hoeke, Veronika; Gieb, Klaus; Müller, Paul; Ungur, Liviu; Chibotaru, Liviu F.; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schröder, Christian; Schnack, Jürgen; Glaser, Thorsten; Chemical Science 3 (2012) 2868–; doi:10.1039/c2sc20649h

data_1515258
_publ_section_title
;
 Hysteresis in the ground and excited spin state up to 10 T of a
 [MnIII6MnIII]3+ triplesalen single-molecule magnet
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2868
_journal_paper_doi               10.1039/c2sc20649h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety
'C150 H216 N18 O18 Mn7 , 3(C3 H5 O3) , 10.5(C H4 O) '
_chemical_formula_sum            'C169.5 H273 Mn7 N18 O37.5'
_chemical_formula_weight         3547.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_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                   32.152(3)
_cell_length_b                   32.152(3)
_cell_length_c                   31.611(3)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.19
_cell_volume                     28300(5)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'graphit monochromator'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            145699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             11346
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11055
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0757P)^2^+158.8334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                9460
_reflns_number_total             11055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20649h.txt
_cod_data_source_block           g1884
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C169.50 H273 Mn7 N18 O37.50'
_cod_database_code               1515258