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_7025924
_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
;
C32 H68 Mn6 N4 O22, C2 H3 O2, C H4 O, C H2 Cl2, 2(N O3), 2(O H2)
;
_chemical_formula_sum            'C36 H81 Cl2 Mn6 N6 O33'
_chemical_formula_weight         1526.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   24.080(5)
_cell_length_b                   27.460(6)
_cell_length_c                   19.590(4)
_cell_measurement_reflns_used    10195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      1.66
_cell_volume                     12954(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian synchrotron MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77056
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            138066
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0823
_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^)+(0.0847P)^2^+163.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                9555
_reflns_number_total             10195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00054j.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7025924