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_7000256
_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            'C93.4 H114.8 Cl18.8 Mn14 N8 O52'
_chemical_formula_weight         3617.15
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.108(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5561(9)
_cell_length_b                   20.2180(16)
_cell_length_c                   30.997(2)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.64
_cell_measurement_theta_min      2.28
_cell_volume                     7201.1(9)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platinum 200 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     0.7749
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            93749
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.66
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3634
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         22011
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+10.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                17344
_reflns_number_total             22011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b810835h.txt
_cod_data_source_block           cs355e
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C93.40 H114.80 Cl18.80 Mn14 N8 O52'
_cod_database_code               7000256