Structure and Magnetic Properties of a Mixed-Valence Heptanuclear Manganese Cluster
Gian Luca Abbati; Andrea Cornia; Antonio C. Fabretti; Andrea Caneschi; Dante Gatteschi; Inorganic Chemistry 37 (1998) 3759–3766; doi:10.1021/ic9800029

data_4322910
_publ_section_title
;
 Structure and Magnetic Properties of a Mixed-Valence Heptanuclear
 Manganese Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3759
_journal_page_last               3766
_journal_paper_doi               10.1021/ic9800029
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_moiety         '[Mn7(C15H11O2)6(OCH3)12]*CHCl3*14CH3OH'
_chemical_formula_sum            'C117 H159 Cl3 Mn7 O38'
_chemical_formula_weight         2664.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                86.340(10)
_cell_angle_beta                 86.340(10)
_cell_angle_gamma                86.340(10)
_cell_formula_units_Z            1
_cell_length_a                   14.439(2)
_cell_length_b                   14.439(2)
_cell_length_c                   14.439(2)
_cell_measurement_temperature    188(2)
_cell_volume                     2992.6(7)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18108
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   'Siemens SADABS'
_exptl_crystal_colour            Black-brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      1.50(1)
_exptl_crystal_density_method    'Flotation MeOH/CHBr3'
_exptl_crystal_description       Cubes
_exptl_crystal_F_000             1391
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.528
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'riding for H16 and H14 only'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+3.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1880
_refine_ls_wR_factor_obs         0.1782
_reflns_number_observed          3869
_reflns_number_total             4617
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800029_1.cif
_cod_data_source_block           mn7lowT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+3.6487P] 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^)+(0.0980P)^2^+3.6487P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4322910