Structural influences on the exchange coupling and zero-field splitting in the single-molecule magnet [Mn(III)6Mn(III)]3+.
Hoeke, Veronika; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12942–12959; doi:10.1039/c2dt31590d

data_7029955
_publ_section_title
;
 Structural influences on the exchange coupling and zero-field splitting
 in the single-molecule magnet [Mn(III)6Mn(III)]3+.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12942
_journal_page_last               12959
_journal_paper_doi               10.1039/c2dt31590d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C150 H216 N18 O18 Mn7, 3(C3 H5 O3) , 10(H2 O) , 5(C H4 O)'
_chemical_formula_sum            'C164 H271 Mn7 N18 O42'
_chemical_formula_weight         3551.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   45.0354(12)
_cell_length_b                   45.0354(12)
_cell_length_c                   45.0354(12)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.97
_cell_volume                     91340(4)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker KAPPA APEX II'
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            113606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.8730
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prisms'
_exptl_crystal_F_000             30272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;

Originally 3 disordered lactate and 10 H2O/MeOH molecules were found in the
region of each void, but could not properly be refined
and were therefore removed from the coordinate set. The resulting void was then
treated with "SQUEEZE". The found electron count can be attributed to ca 3
lactate, 5 MeOH and 10 H2O molecules. These were included in the given sum
formula and thus contribute to derived quantities like mu rho etc.

;
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1594P)^2^+223.8863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                5191
_reflns_number_total             6712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31590d.txt
_cod_data_source_block           g1947
_cod_original_sg_symbol_H-M      Fd-3
_cod_database_code               7029955