Acetato-bridged dinuclear lanthanide complexes with single molecule magnet behaviour for the Dy2 species.
Zhang, Haixia; Lin, Shuang-Yan; Xue, Shufang; Wang, Chao; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6262–6268; doi:10.1039/c3dt53366b

data_7029499
_publ_section_title
;
 Acetato-bridged dinuclear lanthanide complexes with single molecule
 magnet behaviour for the Dy2 species.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6262
_journal_page_last               6268
_journal_paper_doi               10.1039/c3dt53366b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C38 H48 Gd2 N6 O16 S2'
_chemical_formula_weight         1223.44
_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                69.60(2)
_cell_angle_beta                 85.69(2)
_cell_angle_gamma                81.48(2)
_cell_formula_units_Z            1
_cell_length_a                   10.198(11)
_cell_length_b                   10.642(11)
_cell_length_c                   11.568(12)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.26
_cell_volume                     1163(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0938
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6677
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.6463
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs; Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.324
_refine_diff_density_min         -3.417
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2698
_reflns_number_gt                2330
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53366b2.cif
_cod_data_source_block           Gd2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029499