Selenium−Manganese Carbonyl Clusters: Synthesis, Reversible Transformation, Electrochemical Properties, and Theoretical Calculations
Ho, Chia-Hua; Chu, Yen-Yi; Lin, Chien-Nan; Chen, Horng-Wen; Huang, Chung-Yi; Shieh, Minghuey; Organometallics 29 (2010) 4396–; doi:10.1021/om1006819

data_4066854
_publ_section_title
;
 Selenium&#x2212;Manganese Carbonyl Clusters: Synthesis, Reversible
 Transformation, Electrochemical Properties, and Theoretical Calculations
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4396
_journal_paper_doi               10.1021/om1006819
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C20 H20 Mn4 N1 O12 Se5'
_chemical_formula_sum            'C20 H20 Mn4 N O12 Se5'
_chemical_formula_weight         1080.93
_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                 104.6520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.4720(8)
_cell_length_b                   11.5808(3)
_cell_length_c                   20.6387(6)
_cell_measurement_reflns_used    32075
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     8202.5(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1435
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28444
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.684
_exptl_absorpt_correction_T_max  0.5944
_exptl_absorpt_correction_T_min  0.3204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.342
_refine_ls_extinction_coef       0.00059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                5363
_reflns_number_total             7468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1006819_si_002.cif
_cod_data_source_block           '[Et4N]2[5]'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4066854