A Defect Supertetrahedron Naphthoxime-Based [MnIII9] Single-Molecule Magnet
Małgorzata Hołyńska; Nicolas Frank; Céline Pichon; Ie-Rang Jeon; Rodolphe Clérac; Stefanie Dehnen; Inorganic Chemistry 52 (2013) 7317–7319; doi:10.1021/ic401018w

data_4335418
_publ_contact_author
;
Ho\/ly\'nska, Ma\/lgorzata

Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       holynska@chemie.uni-marburg.de
_publ_section_title
;
 A Defect Supertetrahedron Naphthoxime-Based [MnIII9] Single-Molecule
 Magnet
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7317
_journal_page_last               7319
_journal_paper_doi               10.1021/ic401018w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'0.5(C85 H83 Mn9 N6 O29), 0.5(C84 H81 Mn9 N6 O29)'
_chemical_formula_sum            'C84.5 H82 Mn9 N6 O29'
_chemical_formula_weight         2140.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.839(3)
_cell_length_b                   14.426(2)
_cell_length_c                   48.563(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.44
_cell_volume                     17120(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       \w
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            101901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       plate
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.80
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         14824
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+480.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                9633
_reflns_number_total             14824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401018w_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C84.50 H82 Mn9 N6 O29'
_cod_database_code               4335418