Trigonal Bipyramidal Dy5 Cluster Exhibiting Slow Magnetic Relaxation
Jun-Bo Peng; Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 51 (2012) 2186–2190; doi:10.1021/ic202147h

data_4328322
_publ_section_title
;
 Trigonal Bipyramidal Dy5 Cluster Exhibiting Slow Magnetic Relaxation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2186
_journal_page_last               2190
_journal_paper_doi               10.1021/ic202147h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42 H122 Cl9 Dy5 N6 O37'
_chemical_formula_weight         2435.01
_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                79.293(3)
_cell_angle_beta                 87.162(2)
_cell_angle_gamma                88.395(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6560(4)
_cell_length_b                   16.6661(6)
_cell_length_c                   17.7302(6)
_cell_measurement_reflns_used    18376
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.3979
_cell_measurement_theta_min      2.7387
_cell_volume                     4249.4(2)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    4.706
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       club
_exptl_crystal_F_000             2390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.413
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16659
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                11014
_reflns_number_total             16659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202147h_si_002.cif
_cod_data_source_block           complex1
_cod_database_code               4328322