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_7025135
_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_compound_source        'Ross Inglis, RI885'
_chemical_formula_moiety         'C88 H60 Mn4 N8 O16, 3(C4 H10 O)'
_chemical_formula_sum            'C100 H90 Mn4 N8 O19'
_chemical_formula_weight         1927.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-04-14
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 92.985(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8339(5)
_cell_length_b                   20.0435(4)
_cell_length_c                   39.9737(9)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     17469.9(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            101048
_diffrn_reflns_theta_full        28.325
_diffrn_reflns_theta_max         30.457
_diffrn_reflns_theta_min         1.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7312
_exptl_crystal_recrystallization_method
;
Diffusion of MeCN and Et~2~O.
;
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         25252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000440
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2186
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2186
_reflns_limit_h_max              31
_reflns_limit_h_min              -31
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              56
_reflns_limit_l_min              0
_reflns_number_gt                14760
_reflns_number_total             25252
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1338
_oxford_refine_ls_scale          0.09221(2)
_oxford_reflns_number_all        25252
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8072 in C2/c'
_cod_data_source_file            b925248g.txt
_cod_data_source_block           EB8072
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7025135