Employment of 2,6-Diacetylpyridine Dioxime as a New Route to High Nuclearity Metal Clusters: Mn6 and Mn8 Complexes
Theocharis C. Stamatatos; Brian S. Luisi; Brian Moulton; George Christou; Inorganic Chemistry 47 (2008) 1134–1144; doi:10.1021/ic7020269

data_4304526
_publ_section_title
;
Employment of 2,6-Diacetylpyridine Dioxime as a New Route to High
Nuclearity Metal Clusters: Mn6 and Mn8 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1134
_journal_page_last               1144
_journal_paper_doi               10.1021/ic7020269
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C38 H48 Mn8 N18 O28'
_chemical_formula_weight         1644.46
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21 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                 105.572(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3236(16)
_cell_length_b                   19.432(2)
_cell_length_c                   13.3786(16)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.18
_cell_volume                     3336.6(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23959
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         15252
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          7.033
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.9401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                8726
_reflns_number_total             15252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7020269-file003.cif
_cod_data_source_block           838m
_cod_original_cell_volume        3336.7(7)
_cod_database_code               4304526