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_4322911
_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         '[Mn2(C15H11O2)4(OCH3)2]'
_chemical_formula_sum            'C62 H50 Mn2 O10'
_chemical_formula_weight         1064.95
_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                80.390(7)
_cell_angle_beta                 87.658(6)
_cell_angle_gamma                83.568(7)
_cell_formula_units_Z            1
_cell_length_a                   9.6120(10)
_cell_length_b                   10.7400(10)
_cell_length_c                   13.1680(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.32
_cell_measurement_theta_min      10.33
_cell_volume                     1331.5(2)
_computing_cell_refinement       'Enraf-Nonius CAD4-Fortran Version 5.0'
_computing_data_collection       'Enraf-Nonius CAD4-Fortran Version 5.0'
_computing_data_reduction        'SDP (Frenz & Enraf-Nonius, 1984)'
_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       'Enraf-Nonius CAD4 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  0.0084
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4671
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      1.33(1)
_exptl_crystal_density_method    'Flotation MeOH/CHBr3'
_exptl_crystal_description       'Prismatic blocks'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         0.277
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_obs         0.0826
_reflns_number_observed          4475
_reflns_number_total             4475
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800029_2.cif
_cod_data_source_block           mn2
_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^)+(0.0504P)^2^+0.2509P] 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^)+(0.0504P)^2^+0.2509P] 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_database_code               4322911