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_4322912
_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*6CH3OH'
_chemical_formula_sum            'C109 H127 Cl3 Mn7 O30'
_chemical_formula_weight         2408.04
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.773(10)
_cell_angle_beta                 85.773(10)
_cell_angle_gamma                85.773(10)
_cell_formula_units_Z            1
_cell_length_a                   14.576(1)
_cell_length_b                   14.576(1)
_cell_length_c                   14.576(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      10.85
_cell_volume                     3072.7(5)
_computing_cell_refinement       'Siemens XSCANS V2.0 (Siemens, 1990)'
_computing_data_collection       'Siemens XSCANS V2.0 (Siemens, 1990)'
_computing_data_reduction        'Siemens XEMP (Siemens, 1990)'
_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      293(2)
_diffrn_measurement_device       'Siemens P4-RA automatic diffractometer'
_diffrn_measurement_method       'Theta/2Theta 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3680
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black-brown
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      1.50(1)
_exptl_crystal_density_method    'Flotation MeOH/CHBr3'
_exptl_crystal_description       Cubes
_exptl_crystal_F_000             1247
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.160
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_obs          0.0837
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1672P)^2^+3.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2992
_refine_ls_wR_factor_obs         0.2518
_reflns_number_observed          2115
_reflns_number_total             3457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800029_3.cif
_cod_data_source_block           mn7highT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1672P)^2^+3.8792P] 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^)+(0.1672P)^2^+3.8792P] 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               4322912