Synthesis, phosphorescence and luminescence properties of novel europium and gadolinium tris-acylpyrazolonate complexes
Taydakov, Ilya V.; Belousov, Yury A.; Lyssenko, Konstantin A.; Varaksina, Eugenia; Drozdov, Andrey A.; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio; Inorganica Chimica Acta 502 (2020) 119279–; doi:10.1016/j.ica.2019.119279

data_1565537
_publ_section_title
;
 Synthesis, phosphorescence and luminescence properties of novel europium
 and gadolinium tris-acylpyrazolonate complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119279
_journal_paper_doi               10.1016/j.ica.2019.119279
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C51 H59 Eu N6 O7'
_chemical_formula_sum            'C51 H59 Eu N6 O7'
_chemical_formula_weight         1020.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                76.3170(11)
_cell_angle_beta                 81.6093(11)
_cell_angle_gamma                77.7631(11)
_cell_formula_units_Z            2
_cell_length_a                   9.8698(5)
_cell_length_b                   14.0281(7)
_cell_length_c                   18.8714(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2468.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.116
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.241
_exptl_transmission_factor_max   0.741
_exptl_transmission_factor_min   0.605
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         13137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11022
_reflns_number_total             13137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2020-502-119279.cif
_cod_data_source_block           a_a
_cod_database_code               1565537
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              91962
_shelx_hkl_checksum              61732