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_7025134
_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        ' C. Milios, CM1691'
_chemical_formula_moiety         '[Mn4(MeSaO)4(MeSaOH)4].3.5(CH3CN)'
_chemical_formula_sum            'C71 H74.5 Mn4 N11.5 O16'
_chemical_formula_weight         1563.1
_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
_audit_creation_date             06-06-12
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 103.6350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6720(4)
_cell_length_b                   19.6080(6)
_cell_length_c                   27.9570(9)
_cell_measurement_reflns_used    8771
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     7283.5(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            71703
_diffrn_reflns_theta_full        28.810
_diffrn_reflns_theta_max         30.649
_diffrn_reflns_theta_min         1.499
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_recrystallization_method
;
Slow evaporation of a CH3CN solution
;
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
This equates to ca 7(CH3CN) molecules per formula unit (298 e/cell)

;
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1297
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000909
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.90 0.914 1.62
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0475
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                13218
_reflns_number_total             22020
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2046(2)
_oxford_structure_analysis_title 'eb6059 in P 1 21/c 1'
_cod_data_source_file            b925248g.txt
_cod_data_source_block           eb6059
_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      'P 1 21/c 1 '
_cod_database_code               7025134