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_4335571
_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         'C40 H42 Dy N3 O11'
_chemical_formula_sum            'C40 H42 Dy N3 O11'
_chemical_formula_weight         903.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2013-03-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.921(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.411(3)
_cell_length_b                   12.568(2)
_cell_length_c                   17.772(4)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3934.2(13)
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20504
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.629
_refine_diff_density_min         -3.587
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.0242(13)
_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   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+2.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                8798
_reflns_number_total             10849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400913f_sb2.cif
_cod_data_source_block           sb2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335571