Environmental Influence on the Single-Molecule Magnet Behavior of [MnIII6CrIII]3+: Molecular Symmetry versus Solid-State Effects
Veronika Hoeke; Maik Heidemeier; Erich Krickemeyer; Anja Stammler; Hartmut Bögge; Jürgen Schnack; Andrei Postnikov; Thorsten Glaser; Inorganic Chemistry 51 (2012) 10929–10954; doi:10.1021/ic301406j

data_4330665
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Environmental Influence on the Single-Molecule Magnet Behavior of
 [MnIII6CrIII]3+: Molecular Symmetry versus Solid-State Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10929
_journal_page_last               10954
_journal_paper_doi               10.1021/ic301406j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C254 H311 B3 Cr Mn6 N37 O13'
_chemical_formula_weight         4504.47
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                103.3520(10)
_cell_angle_beta                 93.1550(10)
_cell_angle_gamma                112.9210(10)
_cell_formula_units_Z            2
_cell_length_a                   20.3291(11)
_cell_length_b                   20.5878(11)
_cell_length_c                   34.7747(19)
_cell_measurement_reflns_used    6884
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.23
_cell_volume                     12871.0(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_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      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            115745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       column
_exptl_crystal_F_000             4774
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2883
_refine_ls_number_reflns         45203
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1066P)^2^+13.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                29301
_reflns_number_total             45203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301406j_si_002_4.cif
_cod_data_source_block           gl1599
_cod_database_code               4330665