Luminescence and single-molecule magnet behavior in lanthanide complexes involving a tetrathiafulvalene-fused dipyridophenazine ligand.
Pointillart, Fabrice; Jung, Julie; Berraud-Pache, Romain; Le Guennic, Boris; Dorcet, Vincent; Golhen, Stéphane; Cador, Olivier; Maury, Olivier; Guyot, Yannick; Decurtins, Silvio; Liu, Shi-Xia; Ouahab, Lahcène; Inorganic chemistry 54 (2015) 5384–5397; doi:10.1021/acs.inorgchem.5b00441

data_4342866
_publ_section_title
;
 Luminescence and single-molecule magnet behavior in lanthanide complexes
 involving a tetrathiafulvalene-fused dipyridophenazine ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5384
_journal_page_last               5397
_journal_paper_doi               10.1021/acs.inorgchem.5b00441
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C49 H39 Dy F18 N4 O6 S6'
_chemical_formula_weight         1476.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2014-06-19T15:30:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 128.919(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0242(19)
_cell_length_b                   32.654(3)
_cell_length_c                   21.569(2)
_cell_measurement_temperature    150(2)
_cell_volume                     12069(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.182
_diffrn_reflns_av_unetI/netI     0.2392
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52781
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.550
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5864
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13794
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                5296
_reflns_number_total             13794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00441_si_002.cif
_cod_data_source_block           JOB
_cod_depositor_comments
'Adding full bibliography for 4342866--4342867.cif.'
_cod_original_cell_volume        12068.8(19)
_cod_database_code               4342866