A new family of oxime-based hexanuclear manganese(III) single molecule magnets with high anisotropy energy barriers.
Tomsa, Adrian-Raul; Martínez-Lillo, José; Li, Yanling; Chamoreau, Lise-Marie; Boubekeur, Kamal; Farias, Fernanda; Novak, Miguel A.; Cremades, Eduard; Ruiz, Eliseo; Proust, Anna; Verdaguer, Michel; Gouzerh, Pierre; Chemical communications (Cambridge, England) 46 (2010) 5106–5108; doi:10.1039/c0cc00485e

data_7113048
_publ_section_title
;
 A new family of oxime-based hexanuclear manganese(III) single molecule
 magnets with high anisotropy energy barriers.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5106
_journal_page_last               5108
_journal_paper_doi               10.1039/c0cc00485e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C68 H82 Mn6 N12 O24, C2 H6 O, H2 O'
_chemical_formula_sum            'C70 H90 Mn6 N12 O26'
_chemical_formula_weight         1845.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.97(2)
_cell_angle_beta                 94.08(3)
_cell_angle_gamma                103.10(2)
_cell_formula_units_Z            2
_cell_length_a                   13.388(3)
_cell_length_b                   13.497(4)
_cell_length_c                   24.781(9)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      4.2
_cell_volume                     4173(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.542
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0110(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+240.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3916
_refine_ls_wR_factor_ref         0.4029
_reflns_number_gt                10016
_reflns_number_total             13144
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0cc00485e.txt
_cod_data_source_block           jml240609
_cod_database_code               7113048