Constructing clusters with enhanced magnetic properties by assembling and distorting Mn3 building blocks
Milios, Constantinos J.; Inglis, Ross; Jones, Leigh F.; Prescimone, Alessandro; Parsons, Simon; Wernsdorfer, Wolfgang; Brechin, Euan K.; Dalton Transactions  (2009) 2812–2822; doi:10.1039/b820362h

data_7001000
_publ_section_title
;
 Constructing clusters with enhanced magnetic properties by assembling
 and distorting Mn3 building blocks
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2812
_journal_page_last               2822
_journal_paper_doi               10.1039/b820362h
_journal_year                    2009
_chemical_compound_source        'Ross Inglis, RI898'
_chemical_formula_moiety         '[Mn3O(Py)3(napht-sao)3][ClO4] . 0.5[Py]'
_chemical_formula_sum            'C50.5 H38.5 Cl Mn3 N6.5 O11'
_chemical_formula_weight         1112.57
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-01-12
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9914(3)
_cell_length_b                   20.9914(3)
_cell_length_c                   20.9914(3)
_cell_measurement_reflns_used    8019
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     9249.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.134
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            85990
_diffrn_reflns_theta_full        26.383
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4367.736
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeOH and pyridine solution.
;
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.46
_platon_squeeze_details
;
;
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001029
_refine_ls_structure_factor_coef Fsqd
_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:
33.1 51.6 27.1 7.83
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1337
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1337
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              1
_reflns_number_gt                1516
_reflns_number_total             3170
_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   0.0806
_oxford_refine_ls_scale          0.10244(5)
_oxford_reflns_number_all        3170
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8061 in Pa-3'
_cod_data_source_file            b820362h.txt
_cod_data_source_block           eb8061
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 
;
_cod_original_sg_symbol_H-M      'P a -3 '
_cod_original_formula_sum        'C50.5 H38.5 Cl1.00 Mn3 N6.5 O11.00'
_cod_database_code               7001000