Two edge-sharing MnII4MnIII6 supertetrahedra give an anisotropic S = 28 ± 1 MnII6MnIII11 complex
Nayak, Sanjit; Beltran, Lianne M. C.; Lan, Yanhua; Clérac, Rodolphe; Hearns, Nigel G. R.; Wernsdorfer, Wolfgang; Anson, Christopher E.; Powell, Annie K.; Dalton Transactions  (2009) 1901–1903; doi:10.1039/b820818m

data_7000744
_publ_section_title
;
 Two edge-sharing MnII4MnIII6 supertetrahedra give an anisotropic S =
 28 +- 1 MnII6MnIII11 complex
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1901
_journal_page_last               1903
_journal_paper_doi               10.1039/b820818m
_journal_year                    2009
_chemical_formula_sum            'C88.32 H149.98 Cl6.34 Mn17 N12 O33.32'
_chemical_formula_weight         3071.88
_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                97.244(1)
_cell_angle_beta                 100.949(1)
_cell_angle_gamma                105.031(1)
_cell_formula_units_Z            2
_cell_length_a                   15.1766(6)
_cell_length_b                   16.6851(7)
_cell_length_c                   26.4026(11)
_cell_measurement_reflns_used    13389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.21
_cell_volume                     6230.1(4)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3126
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         26817
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0482P)^2^+18.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                18659
_reflns_number_total             26817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820818m.txt
_cod_data_source_block           sms1105x
_cod_database_code               7000744