The Highest-Nuclearity Manganese/Oximate Complex: An Unusual MnII/III15 Cluster with an S=6 Ground State
Dimitris I. Alexandropoulos; Constantina Papatriantafyllopoulou; Guillem Aromí; Olivier Roubeau; Simon J. Teat; Spyros P. Perlepes; George Christou; Theocharis C. Stamatatos; Inorganic Chemistry 49 (2010) 3962–3964; doi:10.1021/ic100267y

data_4315412
_publ_section_title
;
 The Highest-Nuclearity Manganese/Oximate Complex: An Unusual MnII/III15
 Cluster with an S=6 Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3962
_journal_page_last               3964
_journal_paper_doi               10.1021/ic100267y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C110 H107.5 Mn15 N36 O32), 13(Cl O4), 10(C2 H3 N), 12(H2 O)'
_chemical_formula_sum            'C240 H269 Cl13 Mn30 N82 O128'
_chemical_formula_weight         8459.42
_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                 106.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   34.191(4)
_cell_length_b                   15.257(2)
_cell_length_c                   34.144(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.99
_cell_volume                     17093(4)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81239
_diffrn_reflns_theta_full        22.80
_diffrn_reflns_theta_max         22.89
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.70
_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    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8556
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+246.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                12785
_reflns_number_total             17915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100267y_si_001.cif
_cod_data_source_block           dia170b
_cod_database_code               4315412