Field-Induced Dysprosium Single-Molecule Magnet Involving a Fused o-Semiquinone-Extended-Tetrathiafulvalene-o-Semiquinone Bridging Triad
Flores Gonzalez, J.; Cador, O.; Ouahab, L.; Norkov, S.; Kuropatov, V.; Pointillart, F.; Inorganics 6 (2018) 45–; doi:10.3390/inorganics6020045

data_1556598
_publ_section_title
;
 Field-Induced Dysprosium Single-Molecule Magnet Involving a Fused
 o-Semiquinone-Extended-Tetrathiafulvalene-o-Semiquinone Bridging Triad
;
_journal_name_full               Inorganics
_journal_page_first              45
_journal_paper_doi               10.3390/inorganics6020045
_journal_volume                  6
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C63 H73 Dy F18 O10 S4'
_chemical_formula_sum            'C63 H73 Dy F18 O10 S4'
_chemical_formula_weight         1622.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.191(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8351(14)
_cell_length_b                   23.865(2)
_cell_length_c                   19.0098(19)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     7047.3(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.986
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         16127
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+23.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                12302
_reflns_number_total             16127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorganics-2018-6-45.cif
_cod_data_source_block           FPR841X1
_cod_original_cell_volume        7047.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556598
_shelx_res_checksum              63440
_shelx_hkl_checksum              27660