Ferromagnetic manganese “cubes”: from PSII to single-molecule magnets
Inglis, Ross; Stoumpos, Constantinos C.; Prescimone, Alessandro; Siczek, Milosz; Lis, Tadeusz; Wernsdorfer, Wolfgang; Brechin, Euan K.; Milios, Constantinos J.; Dalton Transactions 39 (2010) 4777–; doi:10.1039/b925248g

data_7025136
_publ_section_title
;
 Ferromagnetic manganese &#x201C;cubes&#x201D;: from PSII to
 single-molecule magnets
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4777
_journal_paper_doi               10.1039/b925248g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C72 H76 Mn4 N8 O16, 0.75(C2 H3 N)'
_chemical_formula_sum            'C73.5 H78.25 Mn4 N8.75 O16'
_chemical_formula_weight         1559.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.140(4)
_cell_length_b                   49.51(3)
_cell_length_c                   22.596(7)
_cell_measurement_reflns_used    18589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     14544(11)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64602
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6468
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1913
_refine_ls_number_reflns         30962
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                14093
_reflns_number_total             30962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925248g.txt
_cod_data_source_block           c2ms96rp
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C73.50 H78.25 Mn4 N8.75 O16'
_cod_database_code               7025136