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_1515480
_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            'C132 H198 Mn12 N8 O90 Y6'
_chemical_formula_weight         4529.72
_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                95.001(1)
_cell_angle_beta                 97.626(1)
_cell_angle_gamma                115.090(1)
_cell_formula_units_Z            2
_cell_length_a                   19.8997(9)
_cell_length_b                   21.3603(11)
_cell_length_c                   26.7219(12)
_cell_measurement_temperature    150(2)
_cell_volume                     10064.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.2072
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64218
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2055
_refine_ls_number_reflns         39823
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                13895
_reflns_number_total             39823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00166c.txt
_cod_data_source_block           2-Y
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515480