Transition Metal Single-Molecule Magnets: A {Mn31} Nano-sized Cluster with a Large Energy Barrier of ~60 K and Magnetic Hysteresis at ~5 K.
Abbasi, Parisa; Quinn, Kevan; Alexandropoulos, Dimitris I.; Damjanović, Marko; Wernsdorfer, Wolfgang; Escuer, Albert; Mayans, Julia; Pilkington, Melanie; Stamatatos, Theocharis C.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10130

data_4126661
_publ_section_title
;
 Transition Metal Single-Molecule Magnets: A {Mn31} Nano-sized Cluster
 with a Large Energy Barrier of ~60 K and Magnetic Hysteresis at ~5 K.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10130
_journal_year                    2017
_chemical_formula_sum            'C150 H168 Mn31 N2 O84'
_chemical_formula_weight         5045.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.276(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9010(10)
_cell_length_b                   15.9347(9)
_cell_length_c                   36.362(2)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.45
_cell_volume                     10355.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.499
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         1.122
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       rod
_exptl_crystal_F_000             5058
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.603
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.625
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         13511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+168.5646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10060
_reflns_number_total             13511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10130_si_002.cif
_cod_data_source_block           kq83clm_0m_a_sq
_cod_database_code               4126661
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details          
The unit cell contains 11 methanol and 39 water molecules 
which have been treated as a diffuse contrubution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON                 
;
_shelx_res_checksum              32915
_shelx_hkl_checksum              66506