A MnII4 cubane and a novel MnII10MnIII4 cluster from the use of di-2-pyridyl ketone in manganese acetate chemistry
Stoumpos, Constantinos C.; Gass, Ian A.; Milios, Constantinos J.; Lalioti, Nikolia; Terzis, Aris; Aromí, Guillem; Teat, Simon J.; Brechin, Euan K.; Perlepes, Spyros P.; Dalton Transactions  (2009) 307–317; doi:10.1039/b810835h

data_7000257
_publ_section_title
;
 A MnII4 cubane and a novel MnII10MnIII4 cluster from the use of
 di-2-pyridyl ketone in manganese acetate chemistry
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              307
_journal_page_last               317
_journal_paper_doi               10.1039/b810835h
_journal_year                    2009
_chemical_formula_sum            'C52 H62.8 Mn4 N8 O23.4'
_chemical_formula_weight         1394.06
_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                 93.433(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.151(9)
_cell_length_b                   15.288(6)
_cell_length_c                   22.763(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.3
_cell_volume                     6653(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9604
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+23.9262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                6597
_reflns_number_total             9342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810835h.txt
_cod_data_source_block           pek29h
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C52 H62.80 Mn4 N8 O23.40'
_cod_database_code               7000257