Molecular Assembly and Magnetic Dynamics of Two Novel Dy6 and Dy8 Aggregates
Yun-Nan Guo; Xiao-Hua Chen; Shufang Xue; Jinkui Tang; Inorganic Chemistry 51 (2012) 4035–4042; doi:10.1021/ic202170z

data_4328747
_publ_section_title
;
 Molecular Assembly and Magnetic Dynamics of Two Novel Dy6 and Dy8
 Aggregates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4042
_journal_paper_doi               10.1021/ic202170z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C89 H81 Cl4 Dy6 N19 O28'
_chemical_formula_weight         2981.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.8880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8984(8)
_cell_length_b                   27.6222(12)
_cell_length_c                   25.0228(11)
_cell_measurement_temperature    191(2)
_cell_volume                     12355.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63574
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.531
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         21910
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1129P)^2^+84.9575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                13736
_reflns_number_total             21910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202170z_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4328747