Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of 3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters
Ghenadie Novitchi; Fabrice Riblet; Rosario Scopelliti; Lothar Helm; Aurelian Gulea; André E. Merbach; Inorganic Chemistry 47 (2008) 10587–10599; doi:10.1021/ic801206m

data_4306360
_publ_contact_author_address
;Ecole polytechnique f\'ed\'erale de Lausanne
Institut des sciences et ing\'enierie chimiques
EPFL SB ISIC LCIB
BCH 3108 (B\^at. BCH)
CH-1015 Lausanne
Switzerland
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_publ_contact_author_email       lothar.helm@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 71'
_publ_contact_author_name        'Lothar Helm'
_publ_contact_author_phone       '+41 21 693 98 75'
_publ_section_title
;
Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of
3d Heterometallic and Mixed Valence \m3-oxo Trinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10587
_journal_page_last               10599
_journal_paper_doi               10.1021/ic801206m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C55.45 H58.05 Fe2 Mn N6.65 O13'
_chemical_formula_weight         1192.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.310(5)
_cell_length_b                   26.330(5)
_cell_length_c                   11.114(3)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.3128
_cell_measurement_theta_min      1.27385
_cell_volume                     5873(2)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'marresearch, mar345'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'marrsearch, mar345'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19147
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2473
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                2453
_reflns_number_total             5311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801206m_si_002_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_cell_volume        5872(3)
_cod_database_code               4306360