A Mn₁₅ single-molecule magnet consisting of a supertetrahedron incorporated in a loop.
Moushi, Eleni E.; Masello, Antonio; Wernsdorfer, Wolfgang; Nastopoulos, Vassilios; Christou, George; Tasiopoulos, Anastasios J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4978–4985; doi:10.1039/b927205d

data_7025353
_publ_section_title
;
 A Mn&#x2081;&#x2085; single-molecule magnet consisting of a
 supertetrahedron incorporated in a loop.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4978
_journal_page_last               4985
_journal_paper_doi               10.1039/b927205d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C79 H137 K Mn15 N2 O50, 0.7(C5 H5 N), 0.7(C2 H3 N), 0.6(C2 H3 N'
_chemical_formula_sum            'C85.1 H144.4 K Mn15 N4 O50'
_chemical_formula_weight         2886.85
_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                107.132(4)
_cell_angle_beta                 102.343(4)
_cell_angle_gamma                93.518(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1453(6)
_cell_length_b                   20.7559(7)
_cell_length_c                   21.3782(10)
_cell_measurement_reflns_used    15190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5343
_cell_measurement_theta_min      3.0141
_cell_volume                     5807.3(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR2004 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w/\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2954
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         20364
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                9394
_reflns_number_total             20364
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b927205d.txt
_cod_data_source_block           em491-ms
_cod_original_cell_volume        5807.3(4)
_cod_original_formula_sum        'C85.10 H144.40 K Mn15 N4 O50'
_cod_database_code               7025353