Multiple single-molecule magnet behaviors in dysprosium dinuclear complexes involving a multiple functionalized tetrathiafulvalene-based ligand.
Feng, Min; Pointillart, Fabrice; Lefeuvre, Bertrand; Dorcet, Vincent; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène; Inorganic chemistry 54 (2015) 4021–4028; doi:10.1021/acs.inorgchem.5b00272

data_4346088
_publ_section_title
;
 Multiple single-molecule magnet behaviors in dysprosium dinuclear
 complexes involving a multiple functionalized tetrathiafulvalene-based
 ligand.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4021
_journal_page_last               4028
_journal_paper_doi               10.1021/acs.inorgchem.5b00272
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C73 H45 Dy2 F27 N8 O12 S9'
_chemical_formula_sum            'C73 H45 Dy2 F27 N8 O12 S9'
_chemical_formula_weight         2352.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-06-19T10:45:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.035(3)
_cell_angle_beta                 90.869(3)
_cell_angle_gamma                104.958(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1741(10)
_cell_length_b                   16.2954(13)
_cell_length_c                   30.876(3)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.53
_cell_measurement_wavelength     0.71073
_cell_volume                     4889.9(8)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2259
_diffrn_reflns_av_unetI/netI     0.2925
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            69638
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.369
_refine_diff_density_min         -2.45
_refine_diff_density_rms         0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         22430
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.2348
_refine_ls_R_factor_gt           0.1112
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.3105
_reflns_number_gt                8105
_reflns_number_total             22430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00272_si_003.cif
_cod_data_source_block           JOB
_cod_database_code               4346088