A heptadecanuclear MnIII9DyIII8 cluster derived from triethanolamine with two edge sharing supertetrahedra as the core and displaying SMM behaviour
Langley, Stuart K.; Moubaraki, Boujemaa; Murray, Keith S.; Dalton Transactions 39 (2010) 5066–; doi:10.1039/c002372h

data_7025625
_publ_section_title
;
 A heptadecanuclear MnIII9DyIII8 cluster derived from triethanolamine with
 two edge sharing supertetrahedra as the core and displaying SMM behaviour
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              5066
_journal_paper_doi               10.1039/c002372h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C56 H134 Dy8 Mn9 N10 O58, 7(N O3), 8(H2O)
;
_chemical_formula_sum            'C56 H152 Dy8 Mn9 N17 O87'
_chemical_formula_weight         4250.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.250(3)
_cell_length_b                   34.260(7)
_cell_length_c                   14.650(3)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.30
_cell_volume                     6492(3)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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     0.77508
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70900
_diffrn_reflns_theta_full        26.23
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    5.492
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         9805
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+57.4468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                8230
_reflns_number_total             9805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002372h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7025625