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_4304524
_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            'C28 H32 Cl Mn3 N9 O13'
_chemical_formula_weight         902.90
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 79.922(2)
_cell_angle_gamma                83.865(2)
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_cell_length_a                   11.3405(15)
_cell_length_b                   13.0773(18)
_cell_length_c                   13.6561(19)
_cell_measurement_temperature    90(2)
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_computing_cell_refinement       'Bruker SMART'
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_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17656
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
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_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangular
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_exptl_crystal_size_min          0.04
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_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8899
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_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0680P)^2^+3.6073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                7506
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_reflns_threshold_expression     >2sigma(I)
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