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_4066855
_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         'C18 H20 Mn3 N O10 Se4'
_chemical_formula_sum            'C18 H20 Mn3 N O10 Se4'
_chemical_formula_weight         891.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.449(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1388(5)
_cell_length_b                   11.0309(4)
_cell_length_c                   18.2238(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2837.10(17)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18735
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  0.6246
_exptl_absorpt_correction_T_min  0.1466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4147
_reflns_number_total             4946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1006819_si_002.cif
_cod_data_source_block           '[Et4N][6]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066855