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_7102995
_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         '[Mn8Se(SePh)16][Na(benzene15-C-5)(C4H8O)2]'
_chemical_formula_sum            'C134 H140 Mn8 Na2 O12.5 Se17'
_chemical_formula_weight         3778.28
_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                 102.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.265(6)
_cell_length_b                   21.122(4)
_cell_length_c                   26.029(5)
_cell_measurement_reflns_used    63172
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.20
_cell_volume                     15705(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Schakal 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96176
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_T_max  0.6123
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         26314
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1006P)^2^+83.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                20496
_reflns_number_total             26314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714582a.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C134 H140 Mn8 Na2 O12.50 Se17'
_cod_database_code               7102995