Synthesis and Luminescent Properties of Novel Lanthanide(III) β-Diketone Complexes with Nitrogen p,p'-Disubstituted Aromatic Ligands
Anna Bellusci; Giovanna Barberio; Alessandra Crispini; Mauro Ghedini; Massimo La Deda; Daniela Pucci; Inorganic Chemistry 44 (2005) 1818–1825; doi:10.1021/ic048951r

data_4300998
_publ_section_title
;

Synthesis and Luminescent Properties of Novel Lanthanide(III) \b-Diketone

Complexes with Nitrogen p,p'-Disubstituted Aromatic Ligands

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1818
_journal_page_last               1825
_journal_paper_doi               10.1021/ic048951r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C27 H36 Er N2 O8'
_chemical_formula_sum            'C27 H36 Er N2 O8'
_chemical_formula_weight         683.84
_chemical_name_systematic
; 

[tris(acetylacetonate)(4,4' dimethoxy-2,2'-bipyridine)

erbium(III)]

 

;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6406(12)
_cell_length_b                   16.578(2)
_cell_length_c                   10.1643(14)
_cell_measurement_reflns_used    11520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.02
_cell_volume                     1445.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11520
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.508(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          1.181
_refine_ls_shift/su_mean         0.177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                5677
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048951rsi20040802_121850_2.cif
_cod_data_source_block           2
_cod_database_code               4300998