A New Family of Nonanuclear Lanthanide Clusters Displaying Magnetic and Optical Properties
Dimitris I. Alexandropoulos; Shreya Mukherjee; Constantina Papatriantafyllopoulou; Catherine P. Raptopoulou; Vassilis Psycharis; Vlasoula Bekiari; George Christou; Theocharis C. Stamatatos; Inorganic Chemistry 50 (2011) 11276–11278; doi:10.1021/ic2013683

data_4326860
_publ_section_title
;
 A New Family of Nonanuclear Lanthanide Clusters Displaying Magnetic and
 Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11276
_journal_page_last               11278
_journal_paper_doi               10.1021/ic2013683
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C72.6 H119.4 Cl1.2 Dy9 N24 O52.6'
_chemical_formula_weight         3675.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :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            2
_cell_length_a                   19.0680(3)
_cell_length_b                   19.0680(3)
_cell_length_c                   16.2385(3)
_cell_measurement_reflns_used    19585
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.92
_cell_measurement_theta_min      6.56
_cell_volume                     5904.13(17)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24738
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    30.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.919
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3990
_reflns_number_total             4960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2013683_si_001.cif
_cod_data_source_block           xsda1046
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C72.60 H119.40 Cl1.20 Dy9 N24 O52.60'
_cod_database_code               4326860