Polyoxometalate-Based Single-Molecule Magnet with an S = 21/2 Ground State
Xikui Fang; Paul Kogerler; Manfred Speldrich; Helmut Schilder; Marshall Luban; Chem.Commun. 48 (2012) 1218–; doi:10.1039/c1cc15520b

data_7107235
_publ_section_title
;
 Polyoxometalate-Based Single-Molecule Magnet with an S = 21/2 Ground
 State
;
_journal_name_full               Chem.Commun.
_journal_page_first              1218
_journal_paper_doi               10.1039/c1cc15520b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'Na14, (P 2 W15 O56)2 Mn7 O6 (H2 O)6, 68(H2 O)'
_chemical_formula_sum            'H148 Mn7 Na14 O192 P4 W30'
_chemical_formula_weight         9567.00
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.549(5)
_cell_angle_beta                 95.210(5)
_cell_angle_gamma                103.775(5)
_cell_formula_units_Z            1
_cell_length_a                   12.700(4)
_cell_length_b                   15.684(5)
_cell_length_c                   22.216(7)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.64
_cell_volume                     4226(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45297
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    21.029
_exptl_absorpt_correction_T_max  0.1338
_exptl_absorpt_correction_T_min  0.0590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4293
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.698
_refine_diff_density_min         -6.741
_refine_diff_density_rms         0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         17111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0450P)^2^+350.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                13834
_reflns_number_total             17111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15520b.txt
_cod_data_source_block           xf71s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107235