New mixed-valence MnII2MnIII2 clusters exhibiting an unprecedented MnII/III oxidation state distribution in their magnetically coupled cores.
Wittick, Lisa M.; Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Spiccia, Leone; Berry, Kevin J.; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003)  (2006) 1534–1543; doi:10.1039/b511817d

data_7006540
_publ_section_title
;
 New mixed-valence MnII2MnIII2 clusters exhibiting an unprecedented
 MnII/III oxidation state distribution in their magnetically coupled
 cores.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1534
_journal_page_last               1543
_journal_paper_doi               10.1039/b511817d
_journal_year                    2006
_chemical_formula_moiety         '[Mn4(bheapH)2(acac)4(MeOH)2].2ClO4'
_chemical_formula_sum            'C36 H66 Cl2 Mn4 N2 O24'
_chemical_formula_weight         1201.57
_chemical_name_common            (Mn4(bheapH)2(acac)4(MeOH)2).2ClO4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.532(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6236(1)
_cell_length_b                   12.8569(2)
_cell_length_c                   20.3485(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2457.73(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'collect (nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19997)'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26572
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0468P)^2^+3.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4761
_reflns_number_total             6005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511817d.txt
_cod_data_source_block           4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7006540