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_7025354
_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
'C91 H161 K Mn15 N2 O50, 1.1(C5 H5 N), 0.7(C2 H3 N)'
_chemical_formula_sum            'C97.9 H168.6 K Mn15 N3.8 O50'
_chemical_formula_weight         3062.17
_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                61.502(3)
_cell_angle_beta                 81.995(2)
_cell_angle_gamma                87.622(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7239(4)
_cell_length_b                   20.9456(6)
_cell_length_c                   21.7298(6)
_cell_measurement_reflns_used    21799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2809
_cell_measurement_theta_min      3.0445
_cell_volume                     6621.6(4)
_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
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (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 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.6894
_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    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3153
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1622
_refine_ls_number_reflns         23200
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0722
_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^)+(0.1274P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                14106
_reflns_number_total             23200
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b927205d.txt
_cod_data_source_block           EM508
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6621.6(3)
_cod_original_formula_sum        'C97.90 H168.60 K Mn15 N3.80 O50'
_cod_database_code               7025354