Synthesis and characterization of homo- and heterovalent tetra- hexa- hepta- and decanuclear manganese clusters using pyridyl functionalized beta-diketone, carboxylate and triethanolamine ligands.
Langley, Stuart K.; Chilton, Nicholas F.; Massi, Massimiliano; Moubaraki, Boujemaa; Berry, Kevin J.; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7236–7249; doi:10.1039/c0dt00054j

data_7025922
_publ_section_title
;
 Synthesis and characterization of homo- and heterovalent tetra- hexa-
 hepta- and decanuclear manganese clusters using pyridyl functionalized
 beta-diketone, carboxylate and triethanolamine ligands.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7236
_journal_page_last               7249
_journal_paper_doi               10.1039/c0dt00054j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C60 H72 Mn7 N12 O18, 3(C2 H8 O2), 2(N O3)
;
_chemical_formula_sum            'C66 H96 Mn7 N14 O30'
_chemical_formula_weight         1950.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4997(2)
_cell_length_b                   20.4997(2)
_cell_length_c                   20.4997(2)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.81
_cell_volume                     8614.75(15)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16454
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+25.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                1712
_reflns_number_total             2397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00054j.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7025922