The conjugate base of methyl 3-oxobutanoate as antenna-ligand in visible-emitting photoluminescent lanthanide complexes
Bortoluzzi, Marco; Reolon, Andrea; Castro, Jesús; Enrichi, Francesco; Albertin, Gabriele; Bragato, Carlo; RSC Adv.  (2016) –; doi:10.1039/C6RA01741J

data_7224721
_publ_section_title
;
 The conjugate base of methyl 3-oxobutanoate as antenna-ligand in
 visible-emitting photoluminescent lanthanide complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01741J
_journal_year                    2016
_chemical_formula_sum            'C27 H29 N2 O9 Yb'
_chemical_formula_weight         698.56
_chemical_name_systematic        '[Yb(MAA)3(phen)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.5817(16)
_cell_angle_beta                 72.2913(14)
_cell_angle_gamma                66.8382(14)
_cell_formula_units_Z            4
_cell_length_a                   13.1594(6)
_cell_length_b                   16.6828(8)
_cell_length_c                   16.7793(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.78
_cell_volume                     3207.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows, (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip, (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            91364
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.480
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethylether - dichloromethane'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.087
_platon_squeeze_details          'PLATON (V-70414)'
_refine_diff_density_max         1.307
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_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+2.9902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10211
_reflns_number_total             11448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra01741j2.cif
_cod_data_source_block           flip_sq
_cod_database_code               7224721
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.632
_shelxl_version_number           2014/6
_shelx_res_checksum              13339
_shelx_fab_checksum              3211