Synthesis of a High-Valent, Four-Coordinate Manganese Cubane Cluster with a Pendant Mn Atom: Photosystem II-Inspired Manganese-Nitrogen Clusters
Shivaiah Vaddypally; Sandeep K. Kondaveeti; Michael J. Zdilla; Inorganic Chemistry 51 (2012) 3950–3952; doi:10.1021/ic300502s

data_4328873
_publ_section_title
;
 Synthesis of a High-Valent, Four-Coordinate Manganese Cubane Cluster with
 a Pendant Mn Atom: Photosystem II-Inspired Manganese-Nitrogen Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3950
_journal_page_last               3952
_journal_paper_doi               10.1021/ic300502s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'(C40 H86 Cl2 Li6 Mn2 N8 O4), (C32 H80 Li8 N8)'
_chemical_formula_sum            'C104 H244 Cl2 Li22 Mn2 N24 O4'
_chemical_formula_weight         2228.69
_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                78.328(6)
_cell_angle_beta                 85.817(6)
_cell_angle_gamma                65.893(6)
_cell_formula_units_Z            1
_cell_length_a                   11.418(4)
_cell_length_b                   13.342(4)
_cell_length_c                   27.759(9)
_cell_measurement_reflns_used    3576
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.688
_cell_measurement_theta_min      2.248
_cell_volume                     3780(2)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'APEX2 (Bruker-AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18545
_diffrn_reflns_theta_full        20.31
_diffrn_reflns_theta_max         20.31
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
36347 Corrected reflections written to file 
 Estimated minimum and maximum transmission:  0.6667  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0558P)^2^+2.3629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                5344
_reflns_number_total             7368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300502s_si_002_5.cif
_cod_data_source_block           2.[LiNHBu]8
_cod_database_code               4328873