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_7023461
_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         'C36 H37 F9 N3 O8 Yb'
_chemical_formula_sum            'C36 H37 F9 N3 O8 Yb'
_chemical_formula_weight         983.73
_chemical_name_systematic
;
Tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9036(3)
_cell_length_b                   22.3251(7)
_cell_length_c                   39.8599(11)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      2.88
_cell_volume                     8812.2(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.1741
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            148952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         16971
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2024
_refine_ls_R_factor_gt           0.0780
_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^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                7034
_reflns_number_total             16971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt51376a.txt
_cod_data_source_block           ybtpmnitro
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023461