A zigzag DyIII4 cluster exhibiting single-molecule magnet, ferroelectric and white-light emitting properties
Peng-Hu Guo; Yan Meng; Yan-Cong Chen; Quan-Wen Li; Bao-Ying Wang; Ji-Dong Leng; Ding-Hua Bao; Jian-Hua Jia; Ming-Liang Tong; Journal of Materials Chemistry C 2 (2014) 8858–8864; doi:10.1039/C4TC01275E

data_7233891
_publ_section_title
;
 A zigzag DyIII4 cluster exhibiting single-molecule magnet, ferroelectric
 and white-light emitting properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8858
_journal_page_last               8864
_journal_paper_doi               10.1039/C4TC01275E
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C54 H52 Dy4 N26 O23'
_chemical_formula_weight         2083.22
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7842(19)
_cell_length_b                   20.256(3)
_cell_length_c                   24.952(3)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.932
_cell_measurement_theta_min      2.419
_cell_volume                     6966.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56617
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.335
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4629
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         14850
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0267P)^2^+8.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                11605
_reflns_number_total             14850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-8858.cif
_cod_data_source_block           dym_150K
_cod_original_cell_volume        6966.9(17)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7233891