Synthesis, structure and physical properties of the manganese(ii) selenide/selenolate cluster complexes [Mn(32)Se(14)(SePh)(36)(PnPr(3))(4)] and [Na(benzene-15-crown-5)(C(4)H(8)O)(2)](2)[Mn(8)Se(SePh)(16)].
Eichhöfer, Andreas; Wood, Paul T; Viswanath, Raghavan N; Mole, Richard A; Chemical communications (Cambridge, England)  (2008) 1596–1598; doi:10.1039/b714582a

data_7102994
_publ_section_title
;
 Synthesis, structure and physical properties of the manganese(ii)
 selenide/selenolate cluster complexes
 [Mn(32)Se(14)(SePh)(36)(PnPr(3))(4)] and
 [Na(benzene-15-crown-5)(C(4)H(8)O)(2)](2)[Mn(8)Se(SePh)(16)].
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1596
_journal_page_last               1598
_journal_paper_doi               10.1039/b714582a
_journal_year                    2008
_chemical_formula_moiety         '[Mn32Se16(SePh)36(PnPr3)4]'
_chemical_formula_sum            'C252 H264 Mn32 P4 Se50'
_chemical_formula_weight         9122.59
_space_group_IT_number           195
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2 2 3'
_symmetry_space_group_name_H-M   'P 2 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.272(3)
_cell_length_b                   22.272(3)
_cell_length_c                   22.272(3)
_cell_measurement_temperature    160(2)
_cell_volume                     11049(2)
_computing_molecular_graphics    'Schakal 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15661
_diffrn_reflns_theta_full        24.59
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.789
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0621
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3822
_reflns_number_total             4340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714582a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P23
_cod_database_code               7102994