Rare Oxidation-State Combinations and Unusual Structural Motifs in Hexanuclear Mn Complexes Using 2-Pyridyloximate Ligands
Constantinos C. Stoumpos; Ross Inglis; Olivier Roubeau; Harikleia Sartzi; Alexandros A. Kitos; Constantinos J. Milios; Guillem Aromí; Anastasios J. Tasiopoulos; Vasilios Nastopoulos; Euan K. Brechin; Spyros P. Perlepes; Inorganic Chemistry 49 (2010) 4388–4390; doi:10.1021/ic100089y

data_4315482
_publ_section_title
;
 Rare Oxidation-State Combinations and Unusual Structural Motifs in
 Hexanuclear Mn Complexes Using 2-Pyridyloximate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4388
_journal_page_last               4390
_journal_paper_doi               10.1021/ic100089y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C86 H64 Mn6 N10 O20), 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C172 H134 Cl2 Mn12 N20 O51'
_chemical_formula_weight         4027.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.530(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.935(2)
_cell_length_b                   17.041(2)
_cell_length_c                   25.320(3)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      2.50
_cell_volume                     8564.7(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80193
_diffrn_reflns_theta_full        31.16
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         21302
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+3.8918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                14676
_reflns_number_total             21302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100089y_si_003.cif
_cod_data_source_block           ak160b
_cod_database_code               4315482