Structure and NIR-luminescence of ytterbium(III) beta-diketonate complexes with 5-nitro-1,10-phenanthroline ancillary ligand: assessment of chain length and fluorination impact.
Martín-Ramos, Pablo; Pereira da Silva, Pedro S.; Lavín, Victor; Martín, Inocencio R; Lahoz, Fernando; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Martín-Gil, Jesús; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13516–13526; doi:10.1039/c3dt51376a

data_7023459
_publ_section_title
;
 Structure and NIR-luminescence of ytterbium(III) beta-diketonate
 complexes with 5-nitro-1,10-phenanthroline ancillary ligand: assessment
 of chain length and fluorination impact.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13516
_journal_page_last               13526
_journal_paper_doi               10.1039/c3dt51376a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C33 H10 F30 N3 O8 Yb'
_chemical_formula_sum            'C33 H10 F30 N3 O8 Yb'
_chemical_formula_weight         1319.48
_chemical_name_systematic
;
Tris(1,1,1,5,5,6,6,7,7,7-decafluoro-2,4-heptanedionate)mono(5-nitro-1,10-phenanthroline) ytterbium(III)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0391(3)
_cell_length_b                   25.3149(7)
_cell_length_c                   18.4810(5)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.16
_cell_volume                     4176.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+13.2194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                9195
_reflns_number_total             12348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt51376a.txt
_cod_data_source_block           jmgy6
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023459