New high-nuclearity manganese clusters containing mixed chelating ligands: syntheses, crystal structures and magnetochemical characterization.
Wang, Hui-Sheng; Zhang, Zai-Chao; Song, Xiao-Jiao; Zhang, Jing-Wei; Zhou, Hong-Bo; Wang, Jun; Song, You; You, Xiao-Zeng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2703–2706; doi:10.1039/c0dt01588a

data_7015433
_publ_section_title
;
 New high-nuclearity manganese clusters containing mixed chelating
 ligands: syntheses, crystal structures and magnetochemical
 characterization.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2703
_journal_page_last               2706
_journal_paper_doi               10.1039/c0dt01588a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C170 H130 Mn16 N16 O48, 6(H2 O)'
_chemical_formula_sum            'C170 H142 Mn16 N16 O54'
_chemical_formula_weight         4152.04
_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                115.833(2)
_cell_angle_beta                 98.426(3)
_cell_angle_gamma                93.478(2)
_cell_formula_units_Z            1
_cell_length_a                   14.696(2)
_cell_length_b                   17.331(3)
_cell_length_c                   19.609(2)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.32
_cell_volume                     4403.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.7631
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0800P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                12072
_reflns_number_total             16789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01588a.txt
_cod_data_source_block           091024f
_cod_original_cell_volume        4403.2(11)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015433