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_4315480
_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
'(C76 H65 Br Mn6 N21 O11) (C76 H66 Br Mn6 N21 O11), Br'
_chemical_formula_sum            'C152 H131 Br3 Mn12 N42 O22'
_chemical_formula_weight         3797.00
_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                 94.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.364(2)
_cell_length_b                   31.637(4)
_cell_length_c                   22.786(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.23
_cell_volume                     8879(2)
_computing_cell_refinement       'Bruker SAINT v7.36a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.36a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69075
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_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    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3834
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         16300
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0964P)^2^+13.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                12114
_reflns_number_total             16300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100089y_si_001.cif
_cod_data_source_block           hs92
_cod_database_code               4315480