The first amino acid manganese cluster: a [MnIV2MnIII3] dl-valine cage
Kozoni, Chrysa; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.; Dalton Transactions  (2009) 9117–; doi:10.1039/b916258p

data_7002638
_publ_section_title
;
 The first amino acid manganese cluster: a [MnIV2MnIII3] dl-valine cage
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9117
_journal_paper_doi               10.1039/b916258p
_journal_year                    2009
_chemical_formula_moiety         'C60 H68 Mn5 N7 O17, C5 H11 N O2, 2.5(H2 O)'
_chemical_formula_sum            'C65 H82 Mn5 N8 O20.5'
_chemical_formula_weight         1578.09
_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                 94.16(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.331(5)
_cell_length_b                   22.238(8)
_cell_length_c                   23.426(9)
_cell_measurement_reflns_used    14962
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      38.5
_cell_measurement_theta_min      4.5
_cell_volume                     7446(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1639
_diffrn_reflns_av_sigmaI/netI    0.2820
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61094
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         15580
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.2271
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5211
_reflns_number_total             15580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916258p.txt
_cod_data_source_block           xc31grap
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C65 H82 Mn5 N8 O20.50'
_cod_database_code               7002638