Symmetry related [DyIII6MnIII12] cores with different magnetic anisotropies
Liu, Jun-Liang; Guo, Fu-Sheng; Meng, Zhao-Sha; Zheng, Yan-Zhen; Leng, Ji-Dong; Tong, Ming-Liang; Ungur, Liviu; Chibotaru, Liviu F.; Heroux, Katie J.; Hendrickson, David N.; Chemical Science 2 (2011) 1268–; doi:10.1039/c1sc00166c

data_1515478
_publ_section_title
;
 Symmetry related [DyIII6MnIII12] cores with different magnetic
 anisotropies
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              1268
_journal_paper_doi               10.1039/c1sc00166c
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C120 H196 Dy6 Mn12 N8 O93'
_chemical_formula_weight         4873.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :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            8
_cell_length_a                   22.6849(12)
_cell_length_b                   37.2467(18)
_cell_length_c                   45.910(3)
_cell_measurement_temperature    150(2)
_cell_volume                     38791(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            27380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             19296
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.000072(9)
_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   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                3990
_reflns_number_total             9117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00166c.txt
_cod_data_source_block           1
_cod_original_cell_volume        38792(4)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               1515478