A Ferromagnetic Ring of Six Manganese(III) Ions with a S = 12 Ground State
Gian Luca Abbati; Andrea Cornia; Antonio C. Fabretti; Andrea Caneschi; Dante Gatteschi; Inorganic Chemistry 37 (1998) 1430–1431; doi:10.1021/ic971373c

data_4322735
_publ_section_title
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 A Ferromagnetic Ring of Six Manganese(III) Ions with a S = 12 Ground
 State
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1430
_journal_page_last               1431
_journal_paper_doi               10.1021/ic971373c
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_moiety         '[NaMn6(C15H11O2)6(OCH3)12]B(C6H5)4*2CHCl3]'
_chemical_formula_sum            'C128 H124 B Cl6 Mn6 Na O24'
_chemical_formula_weight         2622.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                61.422(11)
_cell_angle_beta                 72.357(13)
_cell_angle_gamma                88.96(2)
_cell_formula_units_Z            1
_cell_length_a                   14.392(3)
_cell_length_b                   16.790(2)
_cell_length_c                   17.344(3)
_cell_measurement_temperature    188(2)
_cell_volume                     3466.8(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEX-6 (McArdle, 1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      188(2)
_diffrn_measurement_device       'Siemens SMART-CCD system'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20971
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   'Siemens SADABS'
_exptl_crystal_colour            Black-brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      1.44(1)
_exptl_crystal_density_method    'Flotation EtOH/CHBr3'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         14516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_obs          0.0783
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+3.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2741
_refine_ls_wR_factor_obs         0.2400
_reflns_number_observed          9862
_reflns_number_total             14526
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971373c.cif
_cod_data_source_block           mn6na
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+3.1427P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+3.1427P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3466.8(1.2)
_cod_database_code               4322735