Brilliant Photoluminescence and Triboluminescence from Ternary Complexes of DyIII and TbIII with 3-Phenyl-4-propanoyl-5-isoxazolonate and a Bidentate Phosphine Oxide Coligand
S. Biju; N. Gopakumar; J.-C. G. Bünzli; R. Scopelliti; H. K. Kim; M. L. P. Reddy; Inorganic Chemistry 52 (2013) 8750–8758; doi:10.1021/ic400913f

data_4335570
_publ_section_title
;
 Brilliant Photoluminescence and Triboluminescence from Ternary Complexes
 of DyIII and TbIII with 3-Phenyl-4-propanoyl-5-isoxazolonate and a
 Bidentate Phosphine Oxide Coligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8750
_journal_page_last               8758
_journal_paper_doi               10.1021/ic400913f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H58 Dy N3 O12 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H64 Dy N5 O12 P2'
_chemical_formula_weight         1463.76
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.353(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.416(5)
_cell_length_b                   17.262(3)
_cell_length_c                   25.994(7)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     6757(3)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'Genix micro-source sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2084
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13455
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.528(14)
_refine_ls_extinction_coef       0.0150(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         13455
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0000P)^2^+8.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                10270
_reflns_number_total             13455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400913f_sb1.cif
_cod_data_source_block           sb1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4335570