Magnetic and photo-physical investigations into DyIII and YbIII complexes involving tetrathiafulvalene ligand
Soussi, K.; Jung, J.; Pointillart, F.; Le Guennic, B.; Lefeuvre, B.; Golhen, S.; Cador, O.; Guyot, Y.; Maury, O.; Ouahab, L.; Inorganic Chemistry Frontiers 2 (2015) 1105–; doi:10.1039/C5QI00087D

data_4348930
_publ_section_title
;
 Magnetic and photo-physical investigations into DyIII and YbIII complexes
 involving tetrathiafulvalene ligand
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1105
_journal_paper_doi               10.1039/C5QI00087D
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C45.41 H30.54 Cl2.82 Dy F9 N2 O10 S9'
_chemical_formula_weight         1486.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                77.004(2)
_cell_angle_beta                 86.822(2)
_cell_angle_gamma                74.808(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4634(8)
_cell_length_b                   12.1092(10)
_cell_length_c                   23.9781(18)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.33
_cell_volume                     2856.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29912
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.705
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12500
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+17.4267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                7773
_reflns_number_total             12500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00087d2.cif
_cod_data_source_block           importks22-3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348930