Making "wheels" and "cubes" from triangles.
Scott, Richard T. W.; Milios, Constantinos J.; Vinslava, Alina; Lifford, David; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003)  (2006) 3161–3163; doi:10.1039/b607822m

data_7007623
_publ_section_title
;
 Making "wheels" and "cubes" from triangles.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3161
_journal_page_last               3163
_journal_paper_doi               10.1039/b607822m
_journal_year                    2006
_chemical_compound_source        'C. Milios'
_chemical_formula_moiety
;
[Mn24(bipy)24(MeCOO)6(N3)6(EtC(CH2O)3)12](ClO4)12.20MeCN
;
_chemical_formula_sum            'C364 H402 Cl12 Mn24 N86 O96'
_chemical_formula_weight         9261.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-12-16
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.019(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.7460(9)
_cell_length_b                   17.8290(6)
_cell_length_c                   46.7650(15)
_cell_measurement_temperature    150(2)
_cell_volume                     23838.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oford Diffraction CCD'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            67966
_diffrn_reflns_theta_full        43.52
_diffrn_reflns_theta_max         43.52
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    6.228
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9520
_exptl_crystal_recrystallization_method
;
>From MeCN
;
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The solvent of crystallisation was modelled using the van der
Sluis & Spek method, accounting for 898 e/cell. If this is
assumed to be MeCN, this comprises ~20MeCN per formula unit. The
values of F(000), M, Dc and mu have all been calculated with
this assumption.

;
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         17179
_refine_ls_number_restraints     5507
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3506
_reflns_number_gt                11037
_reflns_number_total             17179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607822m.txt
_cod_data_source_block           mn24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        23838.4(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7007623