Selective Insertion of Oxygen and Selenium into an Electron-Precise Paramagnetic Selenium-Manganese Carbonyl Cluster [Se6Mn6(CO)18]4-
Minghuey Shieh; Chia-Hua Ho; Wen-Shyan Sheu; Horng-Wen Chen; Journal of the American Chemical Society 132 (2010) 4032–4033; doi:10.1021/ja9091566

data_4102165
_publ_section_title
;
 Selective Insertion of Oxygen and Selenium into an Electron-Precise
 Paramagnetic Selenium-Manganese Carbonyl Cluster [Se6Mn6(CO)18]4-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4032
_journal_page_last               4033
_journal_paper_doi               10.1021/ja9091566
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C50 H80 Mn6 N4 O19 Se6'
_chemical_formula_sum            'C50 H80 Mn6 N4 O19 Se6'
_chemical_formula_weight         1844.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.4380(10)
_cell_angle_beta                 88.1320(10)
_cell_angle_gamma                72.9870(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7889(3)
_cell_length_b                   17.6115(4)
_cell_length_c                   17.7074(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3513.66(14)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27246
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.218
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.880
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0777P)^2^+15.1076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                9183
_reflns_number_total             12168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9091566_si_003.cif
_cod_data_source_block           '_[Et4N]4[2]'
_cod_database_code               4102165