Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(μ6-E) (E = O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities
Alison R. Fout; Qinliang Zhao; Dianne J. Xiao; Theodore A. Betley; Journal of the American Chemical Society 133 (2011) 16750–16753; doi:10.1021/ja2066384

data_4106992
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology 
Harvard University
12 Oxford St
Cambridge, MA 02138 (USA)
;
_publ_contact_author_email       contact-betley@chemistry.harvard.edu
_publ_contact_author_name        'Prof. Theodore Betley'
_publ_section_title
;
 Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(\m6-E) (E =
 O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16750
_journal_page_last               16753
_journal_paper_doi               10.1021/ja2066384
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C82 H126 Mn6 N17'
_chemical_formula_weight         1679.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.638(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9070(16)
_cell_length_b                   16.1996(16)
_cell_length_c                   24.338(2)
_cell_measurement_reflns_used    8630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.464
_cell_measurement_theta_min      2.515
_cell_volume                     8242.4(12)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41601
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       octagon
_exptl_crystal_F_000             3548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.498
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+16.3609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5930
_reflns_number_total             7288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066384_si_003_4.cif
_cod_data_source_block           af115
_cod_original_cell_volume        8242.3(13)
_cod_database_code               4106992